Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-29276.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= 29278. 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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74831895 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08597 -24.81589 -24.80642 -19.23053 -14.50679 Alpha occ. eigenvalues -- -14.44250 -14.41158 -14.40722 -14.40427 -10.34025 Alpha occ. eigenvalues -- -10.33638 -10.32557 -10.31642 -10.31301 -10.29485 Alpha occ. eigenvalues -- -10.29357 -10.28944 -10.28843 -10.28719 -10.28102 Alpha occ. eigenvalues -- -10.27436 -10.26865 -10.26686 -10.26575 -10.26208 Alpha occ. eigenvalues -- -10.25951 -10.25840 -10.25704 -10.25470 -10.25153 Alpha occ. eigenvalues -- -10.22767 -8.05449 -5.99142 -5.98783 -5.98522 Alpha occ. eigenvalues -- -1.27217 -1.26798 -1.13238 -1.07107 -1.01063 Alpha occ. eigenvalues -- -0.94928 -0.94136 -0.90840 -0.90741 -0.88460 Alpha occ. eigenvalues -- -0.85419 -0.83656 -0.82595 -0.79861 -0.79158 Alpha occ. eigenvalues -- -0.79049 -0.77164 -0.75431 -0.69721 -0.68098 Alpha occ. eigenvalues -- -0.66293 -0.66223 -0.66015 -0.64852 -0.62959 Alpha occ. eigenvalues -- -0.62279 -0.61049 -0.58806 -0.57999 -0.56802 Alpha occ. eigenvalues -- -0.56225 -0.55775 -0.54050 -0.53727 -0.51786 Alpha occ. eigenvalues -- -0.51465 -0.50496 -0.49748 -0.49356 -0.48771 Alpha occ. eigenvalues -- -0.48354 -0.47582 -0.46730 -0.46468 -0.45887 Alpha occ. eigenvalues -- -0.45468 -0.45181 -0.44923 -0.44704 -0.44111 Alpha occ. eigenvalues -- -0.43057 -0.42055 -0.41836 -0.40784 -0.40472 Alpha occ. eigenvalues -- -0.39260 -0.39041 -0.38676 -0.38156 -0.37923 Alpha occ. eigenvalues -- -0.37645 -0.37496 -0.37286 -0.36800 -0.36144 Alpha occ. eigenvalues -- -0.34965 -0.34127 -0.31998 -0.31304 -0.30931 Alpha occ. eigenvalues -- -0.30602 -0.29741 -0.29015 -0.28633 -0.28421 Alpha occ. eigenvalues -- -0.27667 -0.26210 -0.24153 Alpha virt. eigenvalues -- -0.06319 -0.02860 -0.01376 -0.01179 -0.00312 Alpha virt. eigenvalues -- 0.00105 0.01583 0.03711 0.04042 0.04765 Alpha virt. eigenvalues -- 0.08573 0.09119 0.10422 0.11115 0.11250 Alpha virt. eigenvalues -- 0.12778 0.13201 0.13428 0.14245 0.15025 Alpha virt. eigenvalues -- 0.15228 0.15534 0.15894 0.16117 0.17222 Alpha virt. eigenvalues -- 0.17601 0.17887 0.18033 0.18767 0.18904 Alpha virt. eigenvalues -- 0.19367 0.20260 0.20637 0.21268 0.21792 Alpha virt. eigenvalues -- 0.22186 0.22549 0.23062 0.24106 0.24860 Alpha virt. eigenvalues -- 0.25580 0.25878 0.26496 0.27417 0.27958 Alpha virt. eigenvalues -- 0.29411 0.30492 0.30692 0.31251 0.32693 Alpha virt. eigenvalues -- 0.33508 0.33930 0.34984 0.35897 0.37247 Alpha virt. eigenvalues -- 0.38140 0.38708 0.39406 0.40715 0.41085 Alpha virt. eigenvalues -- 0.43996 0.44336 0.45409 0.45817 0.48806 Alpha virt. eigenvalues -- 0.49344 0.50637 0.50982 0.51565 0.52471 Alpha virt. eigenvalues -- 0.52601 0.53200 0.53484 0.54060 0.54717 Alpha virt. eigenvalues -- 0.54870 0.55178 0.55542 0.55697 0.56901 Alpha virt. eigenvalues -- 0.57613 0.58067 0.58153 0.58994 0.59112 Alpha virt. eigenvalues -- 0.59431 0.59810 0.60012 0.60466 0.60949 Alpha virt. eigenvalues -- 0.61463 0.61889 0.62647 0.62864 0.63601 Alpha virt. eigenvalues -- 0.64388 0.65471 0.65892 0.66371 0.66504 Alpha virt. eigenvalues -- 0.66561 0.66972 0.67286 0.67431 0.68531 Alpha virt. eigenvalues -- 0.69326 0.70776 0.71812 0.71965 0.73365 Alpha virt. eigenvalues -- 0.73569 0.74456 0.75309 0.75629 0.76463 Alpha virt. eigenvalues -- 0.77534 0.78118 0.78937 0.79239 0.79682 Alpha virt. eigenvalues -- 0.79947 0.80589 0.80678 0.81430 0.81783 Alpha virt. eigenvalues -- 0.82485 0.82996 0.83383 0.83717 0.84422 Alpha virt. eigenvalues -- 0.84736 0.85069 0.85404 0.86490 0.86958 Alpha virt. eigenvalues -- 0.87758 0.87970 0.88682 0.88918 0.89242 Alpha virt. eigenvalues -- 0.89778 0.90406 0.90976 0.91387 0.92140 Alpha virt. eigenvalues -- 0.93322 0.94263 0.94796 0.95819 0.96281 Alpha virt. eigenvalues -- 0.96326 0.96875 0.98316 0.99056 0.99518 Alpha virt. eigenvalues -- 1.00198 1.00657 1.01102 1.02640 1.03338 Alpha virt. eigenvalues -- 1.04629 1.05743 1.06115 1.08140 1.09835 Alpha virt. eigenvalues -- 1.11238 1.12594 1.13421 1.14378 1.14717 Alpha virt. eigenvalues -- 1.15819 1.16325 1.17457 1.17742 1.18647 Alpha virt. eigenvalues -- 1.19453 1.20012 1.21925 1.22600 1.22850 Alpha virt. eigenvalues -- 1.23559 1.23982 1.25828 1.26410 1.28320 Alpha virt. eigenvalues -- 1.29063 1.29236 1.30637 1.31418 1.31962 Alpha virt. eigenvalues -- 1.33309 1.33605 1.34958 1.35825 1.36638 Alpha virt. eigenvalues -- 1.37315 1.37654 1.37929 1.38397 1.38557 Alpha virt. eigenvalues -- 1.39068 1.39668 1.40094 1.40650 1.42094 Alpha virt. eigenvalues -- 1.43682 1.43767 1.44291 1.45261 1.45989 Alpha virt. eigenvalues -- 1.47225 1.48216 1.49202 1.50117 1.50725 Alpha virt. eigenvalues -- 1.52348 1.52413 1.52732 1.54017 1.55079 Alpha virt. eigenvalues -- 1.57538 1.59392 1.60609 1.63442 1.63855 Alpha virt. eigenvalues -- 1.65444 1.66420 1.68584 1.69484 1.71096 Alpha virt. eigenvalues -- 1.72656 1.74178 1.75581 1.75844 1.76334 Alpha virt. eigenvalues -- 1.77233 1.77726 1.77970 1.79065 1.80453 Alpha virt. eigenvalues -- 1.80937 1.81137 1.81763 1.82164 1.82607 Alpha virt. eigenvalues -- 1.82689 1.83843 1.85545 1.86388 1.87030 Alpha virt. eigenvalues -- 1.87964 1.89255 1.90025 1.90834 1.91972 Alpha virt. eigenvalues -- 1.92341 1.92854 1.93461 1.93886 1.94081 Alpha virt. eigenvalues -- 1.94238 1.94904 1.95947 1.96632 1.97315 Alpha virt. eigenvalues -- 1.97490 1.98565 1.98841 1.99061 2.00818 Alpha virt. eigenvalues -- 2.01603 2.01725 2.03428 2.04572 2.05946 Alpha virt. eigenvalues -- 2.06267 2.06970 2.07025 2.07414 2.09209 Alpha virt. eigenvalues -- 2.09484 2.10616 2.11438 2.12001 2.12983 Alpha virt. eigenvalues -- 2.13232 2.13727 2.15328 2.16030 2.17215 Alpha virt. eigenvalues -- 2.18536 2.19410 2.21180 2.22422 2.23182 Alpha virt. eigenvalues -- 2.23885 2.25009 2.25562 2.26483 2.26863 Alpha virt. eigenvalues -- 2.27822 2.28287 2.28766 2.29427 2.30434 Alpha virt. eigenvalues -- 2.30856 2.31768 2.31975 2.33178 2.34049 Alpha virt. eigenvalues -- 2.35723 2.36131 2.36648 2.37968 2.38818 Alpha virt. eigenvalues -- 2.39735 2.40677 2.40851 2.41755 2.42294 Alpha virt. eigenvalues -- 2.43120 2.44817 2.46196 2.46659 2.47693 Alpha virt. eigenvalues -- 2.48725 2.49900 2.50087 2.51008 2.51209 Alpha virt. eigenvalues -- 2.52016 2.53521 2.54927 2.55206 2.56573 Alpha virt. eigenvalues -- 2.57873 2.57984 2.58701 2.59365 2.59636 Alpha virt. eigenvalues -- 2.59746 2.60341 2.61274 2.62143 2.62448 Alpha virt. eigenvalues -- 2.62682 2.65033 2.65687 2.66854 2.67298 Alpha virt. eigenvalues -- 2.68412 2.69670 2.69993 2.70246 2.70873 Alpha virt. eigenvalues -- 2.72952 2.74010 2.76049 2.76962 2.77222 Alpha virt. eigenvalues -- 2.78355 2.79615 2.80578 2.81355 2.83594 Alpha virt. eigenvalues -- 2.84427 2.84672 2.85598 2.88096 2.89959 Alpha virt. eigenvalues -- 2.90861 2.92544 2.92595 2.95173 2.95802 Alpha virt. eigenvalues -- 2.97880 2.99510 3.02863 3.05790 3.06468 Alpha virt. eigenvalues -- 3.07019 3.08439 3.10322 3.11896 3.14217 Alpha virt. eigenvalues -- 3.15313 3.19601 3.20391 3.21049 3.21445 Alpha virt. eigenvalues -- 3.25559 3.27152 3.28172 3.32151 3.33455 Alpha virt. eigenvalues -- 3.37394 3.37845 3.40519 3.41937 3.47359 Alpha virt. eigenvalues -- 3.48496 3.49301 3.49751 3.51667 3.53810 Alpha virt. eigenvalues -- 3.55915 3.57896 3.58865 3.80078 3.81367 Alpha virt. eigenvalues -- 3.85730 3.98607 4.04714 4.07875 4.09627 Alpha virt. eigenvalues -- 4.10586 4.12069 4.16196 4.16868 4.17579 Alpha virt. eigenvalues -- 4.19707 4.20974 4.24730 4.30617 4.34149 Alpha virt. eigenvalues -- 4.38271 4.38872 4.43588 4.44714 4.45407 Alpha virt. eigenvalues -- 4.46084 4.50481 4.55217 4.61711 4.66087 Alpha virt. eigenvalues -- 4.66344 4.78469 4.88806 4.93189 5.34787 Alpha virt. eigenvalues -- 5.73004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334820 -0.000056 -0.000000 -0.000007 0.000011 -0.083226 2 F -0.000056 9.104522 -0.000001 0.000014 -0.000582 -0.000000 3 F -0.000000 -0.000001 9.080673 0.000000 -0.000000 -0.000000 4 O -0.000007 0.000014 0.000000 8.227791 -0.005522 0.003646 5 N 0.000011 -0.000582 -0.000000 -0.005522 6.773483 0.000010 6 N -0.083226 -0.000000 -0.000000 0.003646 0.000010 6.893898 7 N -0.000002 -0.000003 -0.000000 -0.018153 0.258456 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075500 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001836 0.000747 0.000000 0.225435 -0.037971 -0.003241 11 C -0.065357 -0.006042 -0.000000 -0.064994 0.003878 -0.064834 12 C 0.002410 -0.003572 -0.000000 -0.044359 0.227565 -0.003991 13 C -0.000212 -0.059150 0.000018 -0.056281 -0.009644 0.000042 14 C 0.003269 0.000094 -0.000000 -0.004064 -0.000086 -0.006523 15 C 0.296025 -0.000038 0.000000 -0.003698 0.000331 0.441647 16 C -0.000064 0.271775 0.003393 0.003116 -0.000155 -0.000001 17 C 0.000004 0.003005 0.003273 -0.008357 0.000921 0.000002 18 C -0.090107 -0.000000 -0.000000 0.000322 -0.000005 0.433318 19 C -0.000001 -0.037166 -0.037514 -0.000052 -0.000038 0.000000 20 C -0.000000 -0.000024 -0.041400 0.000930 0.000000 0.000000 21 C -0.000001 0.000113 0.000000 -0.000229 0.382944 -0.000000 22 C 0.319959 0.000000 0.000000 -0.000011 -0.000000 -0.112471 23 C -0.000000 0.002578 0.288763 -0.000016 0.000014 0.000000 24 C 0.002919 -0.000000 -0.000000 0.000018 -0.000000 -0.067910 25 C 0.000000 -0.000000 0.000000 0.000277 -0.111181 -0.000000 26 C 0.000245 0.000000 0.000000 0.000000 0.000000 0.004777 27 C 0.000149 -0.000000 0.000000 -0.000086 0.000000 -0.008763 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000818 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000952 0.013243 0.000000 0.003197 -0.000016 0.003801 33 H -0.001708 0.000158 0.000000 -0.000473 -0.037338 0.002210 34 H 0.001482 0.012568 0.000000 0.003502 -0.033494 0.000170 35 H 0.000238 -0.000002 -0.000000 0.007874 -0.000002 0.007468 36 H -0.000181 0.000006 0.000000 -0.000399 -0.000001 0.000257 37 H 0.001096 -0.000000 0.000000 0.000212 0.000001 -0.000333 38 H 0.000013 0.000002 0.000000 0.288372 -0.008809 0.000035 39 H 0.000000 -0.000020 -0.000021 0.020957 0.000046 -0.000000 40 H 0.000000 -0.000468 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000920 0.000004 -0.000001 0.000000 42 H -0.000001 0.000479 0.000000 0.000001 -0.041567 -0.000000 43 H -0.028809 0.000000 -0.000000 -0.000000 0.000000 0.003908 44 H 0.000000 -0.000000 0.000000 0.000005 0.005014 -0.000000 45 H -0.000037 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000127 -0.000000 -0.000000 0.000383 -0.000000 0.017564 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 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001836 -0.065357 0.002410 2 F -0.000003 0.000003 0.000000 0.000747 -0.006042 -0.003572 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018153 -0.000017 -0.000000 0.225435 -0.064994 -0.044359 5 N 0.258456 -0.075500 0.000000 -0.037971 0.003878 0.227565 6 N 0.000003 0.000000 -0.000000 -0.003241 -0.064834 -0.003991 7 N 6.841127 -0.064238 -0.000000 -0.000300 -0.000000 -0.058299 8 N -0.064238 6.751927 0.000000 -0.000180 0.000001 0.005360 9 N -0.000000 0.000000 6.728275 -0.000000 0.000000 0.000000 10 C -0.000300 -0.000180 -0.000000 4.955804 0.347703 0.338077 11 C -0.000000 0.000001 0.000000 0.347703 5.165291 -0.055107 12 C -0.058299 0.005360 0.000000 0.338077 -0.055107 5.069648 13 C -0.001062 -0.000418 -0.000000 0.283545 -0.069728 -0.069438 14 C -0.000001 -0.000000 -0.000000 -0.046800 0.354981 0.005328 15 C -0.000023 -0.000000 0.000000 -0.040451 0.321343 -0.008080 16 C -0.000021 -0.000066 0.000000 -0.050959 -0.000250 -0.004859 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-0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000186 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 0.000007 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 0.462931 -0.000000 0.002297 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496305 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002297 -0.000000 0.532766 -0.000132 -0.004185 0.000015 46 H -0.000010 -0.000000 -0.000132 0.515717 0.000014 -0.004124 47 H -0.000001 0.000000 -0.004185 0.000014 0.515512 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004124 -0.000133 0.516784 Mulliken charges: 1 1 S 0.309772 2 F -0.302180 3 F -0.294703 4 O -0.579340 5 N -0.290763 6 N -0.462160 7 N -0.325862 8 N -0.509568 9 N -0.526615 10 C 0.216391 11 C -0.151606 12 C -0.116442 13 C -0.016582 14 C -0.383011 15 C 0.030273 16 C 0.341858 17 C -0.150207 18 C 0.256454 19 C -0.243340 20 C -0.193616 21 C 0.278315 22 C -0.395164 23 C 0.363058 24 C 0.046359 25 C 0.208515 26 C -0.155993 27 C -0.145333 28 C -0.118023 29 C -0.112219 30 C 0.032647 31 C 0.276920 32 H 0.163186 33 H 0.198887 34 H 0.183411 35 H 0.165377 36 H 0.145323 37 H 0.146319 38 H 0.351247 39 H 0.164334 40 H 0.179353 41 H 0.166392 42 H 0.197076 43 H 0.201922 44 H 0.175255 45 H 0.158524 46 H 0.170140 47 H 0.173092 48 H 0.172327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309772 2 F -0.302180 3 F -0.294703 4 O -0.228093 5 N -0.290763 6 N -0.462160 7 N -0.325862 8 N -0.509568 9 N -0.526615 10 C 0.216391 11 C 0.011579 12 C 0.265856 13 C -0.016582 14 C 0.074007 15 C 0.030273 16 C 0.341858 17 C 0.014128 18 C 0.256454 19 C -0.063988 20 C -0.027225 21 C 0.475391 22 C -0.193242 23 C 0.363058 24 C 0.046359 25 C 0.383770 26 C 0.002531 27 C 0.024807 28 C 0.055070 29 C 0.060108 30 C 0.032647 31 C 0.276920 Electronic spatial extent (au): = 17292.8009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1736 Y= -3.2961 Z= 5.1801 Tot= 8.0290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.3604 YY= -190.2863 ZZ= -165.8767 XY= -5.3392 XZ= 25.3349 YZ= -6.0758 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8526 YY= 11.2215 ZZ= 35.6311 XY= -5.3392 XZ= 25.3349 YZ= -6.0758 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -599.2822 YYY= 10.0056 ZZZ= -38.4884 XYY= 10.7401 XXY= -144.6216 XXZ= 219.4059 XZZ= -28.1004 YZZ= 14.1724 YYZ= -36.2428 XYZ= 22.5251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25084.7006 YYYY= -2985.5445 ZZZZ= -1927.8141 XXXY= -745.1584 XXXZ= 1614.4150 YYYX= 336.6778 YYYZ= 50.1392 ZZZX= 39.8482 ZZZY= 153.6756 XXYY= -3868.2665 XXZZ= -3342.4001 YYZZ= -809.4616 XXYZ= 97.9299 YYXZ= 57.7652 ZZXY= -50.7072 N-N= 3.099006727249D+03 E-N=-1.039768866769D+04 KE= 1.781247295977D+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 0.001010642 0.000478080 -0.001127684 2 9 -0.000360502 -0.000011399 -0.001535981 3 9 -0.001937710 -0.000249462 -0.000528602 4 8 0.001207869 0.001157052 -0.001653904 5 7 -0.001622933 0.000923235 0.000847029 6 7 0.000776937 0.000395958 -0.001594934 7 7 -0.000701314 0.001171884 0.000225532 8 7 -0.000203167 0.001044727 -0.000980653 9 7 0.001102601 0.000385384 -0.000520543 10 6 -0.001168286 -0.000684266 0.001923211 11 6 -0.000426527 0.000015918 0.000390356 12 6 0.000089557 -0.001067274 0.000660168 13 6 0.000296294 0.000128982 -0.000472479 14 6 -0.000138508 -0.000010196 0.000368157 15 6 -0.001530621 -0.000724451 0.002001419 16 6 0.000380877 -0.000299835 0.001842026 17 6 0.000532739 -0.000001970 0.000232453 18 6 0.000207562 -0.000052490 0.000569238 19 6 -0.000642881 -0.000078567 -0.000046243 20 6 -0.000888409 0.000073675 -0.000770353 21 6 0.001241548 -0.003847185 0.002416919 22 6 -0.000059295 -0.000214181 0.000107671 23 6 0.002891110 0.000306217 0.000924965 24 6 -0.000595261 -0.000064087 0.000202492 25 6 0.001138493 0.001183360 -0.002653982 26 6 0.000460905 -0.000392928 0.001122124 27 6 0.000320289 0.000112546 -0.000219729 28 6 0.001137591 -0.000047960 0.000686032 29 6 -0.000194711 0.000593032 -0.001893261 30 6 -0.000219527 -0.000090466 0.000146859 31 6 -0.001954875 -0.000619729 0.000759679 32 1 0.000361322 0.000023963 -0.000410529 33 1 -0.000328703 0.000315810 0.000378941 34 1 0.000272341 0.000300950 -0.000195985 35 1 -0.000065164 -0.000427748 -0.000349799 36 1 0.000098799 -0.000064373 -0.000031482 37 1 -0.000124298 0.000073927 -0.000000263 38 1 -0.000649332 -0.000098173 -0.000290201 39 1 -0.000536079 0.000137676 -0.000343949 40 1 0.000053118 -0.000025748 0.000234554 41 1 0.000249805 0.000057551 -0.000226858 42 1 0.000275166 -0.000069689 0.000041205 43 1 0.000026767 -0.000094009 0.000300518 44 1 0.000088138 0.000088838 -0.000284164 45 1 0.000189417 0.000207226 -0.000239263 46 1 0.000667338 0.000297410 -0.000391985 47 1 -0.000331537 -0.000193825 0.000426839 48 1 -0.000397581 -0.000043393 -0.000045562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847185 RMS 0.000860948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231058 RMS 0.000551755 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=-5.04105307D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07046310 RMS(Int)= 0.00132343 Iteration 2 RMS(Cart)= 0.00251724 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00076 0.00000 -0.00244 -0.00244 3.30497 R2 3.23730 -0.00081 0.00000 -0.00275 -0.00275 3.23455 R3 2.55707 -0.00156 0.00000 -0.00286 -0.00286 2.55421 R4 2.52469 0.00202 0.00000 0.00348 0.00348 2.52816 R5 2.64708 0.00220 0.00000 0.00482 0.00482 2.65190 R6 1.84453 0.00002 0.00000 0.00005 0.00005 1.84458 R7 2.54836 0.00159 0.00000 0.00259 0.00259 2.55095 R8 2.73271 0.00040 0.00000 0.00104 0.00104 2.73375 R9 2.53848 -0.00186 0.00000 -0.00339 -0.00339 2.53509 R10 2.44823 0.00212 0.00000 0.00328 0.00328 2.45151 R11 2.59862 0.00129 0.00000 0.00274 0.00273 2.60136 R12 2.50095 -0.00078 0.00000 -0.00134 -0.00134 2.49961 R13 2.49434 0.00323 0.00000 0.00541 0.00541 2.49975 R14 2.55359 0.00136 0.00000 0.00271 0.00271 2.55630 R15 2.19576 0.00128 0.00000 0.00101 0.00101 2.19677 R16 2.94923 0.00061 0.00000 0.00227 0.00227 2.95150 R17 2.92052 0.00038 0.00000 0.00137 0.00137 2.92188 R18 2.89755 0.00010 0.00000 0.00035 0.00035 2.89789 R19 2.89009 0.00026 0.00000 0.00087 0.00087 2.89096 R20 2.84139 0.00067 0.00000 0.00210 0.00210 2.84349 R21 2.07002 -0.00051 0.00000 -0.00149 -0.00149 2.06853 R22 2.06611 -0.00021 0.00000 -0.00062 -0.00062 2.06549 R23 2.06038 -0.00038 0.00000 -0.00108 -0.00108 2.05930 R24 2.63452 0.00037 0.00000 0.00079 0.00079 2.63532 R25 2.63804 0.00057 0.00000 0.00126 0.00126 2.63930 R26 2.06133 0.00003 0.00000 0.00010 0.00010 2.06143 R27 2.06568 -0.00007 0.00000 -0.00020 -0.00020 2.06548 R28 2.06574 -0.00011 0.00000 -0.00032 -0.00032 2.06543 R29 2.61575 0.00012 0.00000 0.00022 0.00022 2.61598 R30 2.62755 0.00023 0.00000 0.00051 0.00051 2.62807 R31 2.04914 -0.00007 0.00000 -0.00021 -0.00021 2.04893 R32 2.59387 -0.00005 0.00000 -0.00022 -0.00022 2.59365 R33 2.77692 0.00019 0.00000 0.00052 0.00052 2.77743 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00014 0.00000 0.00040 0.00040 2.04749 R36 2.61905 0.00013 0.00000 0.00025 0.00025 2.61930 R37 2.04857 0.00014 0.00000 0.00038 0.00038 2.04895 R38 2.04356 -0.00005 0.00000 -0.00014 -0.00014 2.04342 R39 2.04174 0.00025 0.00000 0.00070 0.00070 2.04244 R40 2.64811 0.00096 0.00000 0.00211 0.00211 2.65023 R41 2.64814 0.00126 0.00000 0.00276 0.00276 2.65090 R42 2.04310 0.00026 0.00000 0.00074 0.00074 2.04384 R43 2.61627 -0.00020 0.00000 -0.00040 -0.00040 2.61587 R44 2.05133 -0.00030 0.00000 -0.00084 -0.00084 2.05050 R45 2.61800 -0.00037 0.00000 -0.00078 -0.00078 2.61722 R46 2.04966 -0.00035 0.00000 -0.00099 -0.00099 2.04867 R47 2.64823 0.00097 0.00000 0.00215 0.00215 2.65037 R48 2.05015 -0.00004 0.00000 -0.00012 -0.00012 2.05003 R49 2.64650 0.00067 0.00000 0.00146 0.00146 2.64797 R50 2.05036 0.00002 0.00000 0.00005 0.00005 2.05040 R51 2.70157 -0.00090 0.00000 -0.00220 -0.00220 2.69937 A1 1.56032 0.00094 0.00000 0.00286 0.00286 1.56319 A2 1.87396 -0.00024 0.00000 -0.00148 -0.00148 1.87248 A3 2.09556 -0.00020 0.00000 -0.00048 -0.00048 2.09508 A4 1.90908 0.00056 0.00000 0.00177 0.00177 1.91085 A5 2.27737 -0.00036 0.00000 -0.00112 -0.00112 2.27626 A6 1.95873 -0.00062 0.00000 -0.00127 -0.00126 1.95747 A7 1.79064 0.00134 0.00000 0.00458 0.00458 1.79522 A8 1.78865 0.00118 0.00000 0.00649 0.00649 1.79514 A9 1.87348 0.00059 0.00000 0.00556 0.00556 1.87904 A10 1.90481 -0.00008 0.00000 -0.00002 -0.00003 1.90478 A11 1.93303 -0.00044 0.00000 -0.00450 -0.00450 1.92853 A12 1.91957 -0.00024 0.00000 -0.00015 -0.00015 1.91942 A13 1.90513 -0.00015 0.00000 -0.00118 -0.00118 1.90395 A14 1.92710 0.00032 0.00000 0.00042 0.00042 1.92752 A15 1.93693 0.00027 0.00000 0.00381 0.00378 1.94071 A16 1.96540 0.00028 0.00000 0.00523 0.00521 1.97061 A17 1.85632 -0.00015 0.00000 -0.00287 -0.00286 1.85347 A18 1.91796 -0.00010 0.00000 0.00218 0.00215 1.92011 A19 1.90852 -0.00029 0.00000 -0.00674 -0.00674 1.90178 A20 1.87610 -0.00004 0.00000 -0.00242 -0.00242 1.87369 A21 1.94500 -0.00044 0.00000 -0.00183 -0.00182 1.94318 A22 1.89565 -0.00031 0.00000 -0.00473 -0.00473 1.89092 A23 1.87947 0.00023 0.00000 0.00185 0.00185 1.88132 A24 1.88982 0.00052 0.00000 0.00340 0.00339 1.89321 A25 1.94423 0.00022 0.00000 0.00290 0.00290 1.94713 A26 1.90900 -0.00024 0.00000 -0.00187 -0.00187 1.90713 A27 2.15069 -0.00041 0.00000 -0.00171 -0.00171 2.14899 A28 2.10299 0.00040 0.00000 0.00154 0.00154 2.10453 A29 2.02946 0.00001 0.00000 0.00017 0.00017 2.02963 A30 1.91592 0.00084 0.00000 0.00596 0.00595 1.92188 A31 1.93131 -0.00000 0.00000 -0.00033 -0.00033 1.93098 A32 1.92226 -0.00020 0.00000 -0.00165 -0.00165 1.92061 A33 1.90189 -0.00034 0.00000 -0.00133 -0.00134 1.90055 A34 1.89833 -0.00025 0.00000 -0.00095 -0.00095 1.89738 A35 1.89358 -0.00006 0.00000 -0.00181 -0.00181 1.89177 A36 1.98284 -0.00047 0.00000 -0.00136 -0.00137 1.98146 A37 2.11182 -0.00011 0.00000 -0.00075 -0.00077 2.11105 A38 2.18839 0.00057 0.00000 0.00196 0.00195 2.19034 A39 2.08245 -0.00006 0.00000 -0.00025 -0.00026 2.08219 A40 2.04216 0.00008 0.00000 0.00029 0.00029 2.04245 A41 2.15857 -0.00002 0.00000 -0.00004 -0.00004 2.15853 A42 2.13338 0.00005 0.00000 0.00037 0.00037 2.13375 A43 2.04931 0.00062 0.00000 0.00382 0.00382 2.05313 A44 2.10046 -0.00066 0.00000 -0.00416 -0.00416 2.09630 A45 1.99944 0.00020 0.00000 0.00089 0.00088 2.00032 A46 2.07244 0.00110 0.00000 0.00437 0.00437 2.07681 A47 2.21128 -0.00130 0.00000 -0.00523 -0.00523 2.20605 A48 2.05011 -0.00023 0.00000 -0.00111 -0.00111 2.04900 A49 2.11175 -0.00008 0.00000 -0.00069 -0.00069 2.11106 A50 2.12132 0.00032 0.00000 0.00180 0.00180 2.12312 A51 2.06917 -0.00041 0.00000 -0.00179 -0.00179 2.06738 A52 2.12364 -0.00011 0.00000 -0.00110 -0.00110 2.12254 A53 2.09038 0.00052 0.00000 0.00289 0.00288 2.09326 A54 1.93009 -0.00130 0.00000 -0.00532 -0.00533 1.92477 A55 2.14286 0.00042 0.00000 0.00121 0.00121 2.14407 A56 2.21022 0.00088 0.00000 0.00411 0.00411 2.21433 A57 1.92342 -0.00006 0.00000 -0.00111 -0.00111 1.92231 A58 2.10918 -0.00016 0.00000 -0.00064 -0.00064 2.10854 A59 2.25056 0.00022 0.00000 0.00174 0.00175 2.25231 A60 2.07039 -0.00018 0.00000 -0.00072 -0.00072 2.06967 A61 2.08713 -0.00042 0.00000 -0.00167 -0.00167 2.08546 A62 2.12566 0.00060 0.00000 0.00239 0.00239 2.12806 A63 2.12897 -0.00113 0.00000 -0.00456 -0.00456 2.12441 A64 2.08072 0.00103 0.00000 0.00407 0.00407 2.08479 A65 2.07349 0.00010 0.00000 0.00049 0.00049 2.07399 A66 2.00625 -0.00178 0.00000 -0.00748 -0.00749 1.99877 A67 2.12191 0.00072 0.00000 0.00271 0.00271 2.12461 A68 2.15501 0.00106 0.00000 0.00478 0.00478 2.15979 A69 2.10943 -0.00014 0.00000 -0.00050 -0.00050 2.10892 A70 2.09893 0.00028 0.00000 0.00156 0.00156 2.10048 A71 2.07479 -0.00014 0.00000 -0.00104 -0.00104 2.07375 A72 2.10742 0.00033 0.00000 0.00153 0.00153 2.10895 A73 2.06836 0.00061 0.00000 0.00402 0.00402 2.07239 A74 2.10740 -0.00093 0.00000 -0.00555 -0.00555 2.10185 A75 2.09296 -0.00047 0.00000 -0.00197 -0.00197 2.09099 A76 2.10259 -0.00035 0.00000 -0.00267 -0.00267 2.09992 A77 2.08763 0.00082 0.00000 0.00465 0.00465 2.09227 A78 2.09458 -0.00086 0.00000 -0.00383 -0.00383 2.09075 A79 2.10133 0.00002 0.00000 -0.00065 -0.00065 2.10068 A80 2.08727 0.00084 0.00000 0.00448 0.00448 2.09176 A81 2.08848 0.00105 0.00000 0.00429 0.00429 2.09277 A82 2.09534 -0.00032 0.00000 -0.00132 -0.00132 2.09403 A83 2.09936 -0.00073 0.00000 -0.00297 -0.00297 2.09639 A84 3.14030 0.00003 0.00000 0.00154 0.00154 3.14184 A85 3.14115 -0.00001 0.00000 -0.00038 -0.00038 3.14077 D1 0.00632 -0.00003 0.00000 -0.00043 -0.00043 0.00589 D2 3.13092 -0.00014 0.00000 -0.00977 -0.00976 3.12116 D3 -0.00505 0.00005 0.00000 0.00211 0.00211 -0.00294 D4 3.13116 0.00003 0.00000 0.00136 0.00136 3.13252 D5 -2.77765 -0.00044 0.00000 -0.02513 -0.02514 -2.80279 D6 -0.69782 -0.00044 0.00000 -0.02213 -0.02213 -0.71995 D7 1.42727 -0.00037 0.00000 -0.02452 -0.02451 1.40276 D8 3.09855 -0.00005 0.00000 -0.00140 -0.00142 3.09713 D9 0.00350 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-0.00352 -3.14053 D28 -0.00813 0.00000 0.00000 -0.00020 -0.00020 -0.00833 D29 3.13947 -0.00000 0.00000 0.00020 0.00020 3.13967 D30 -0.88945 -0.00020 0.00000 -0.05151 -0.05152 -0.94097 D31 1.26897 0.00008 0.00000 -0.04191 -0.04190 1.22708 D32 -2.96362 0.00010 0.00000 -0.04377 -0.04377 -3.00739 D33 -2.95978 -0.00031 0.00000 -0.05466 -0.05467 -3.01445 D34 -0.80135 -0.00003 0.00000 -0.04506 -0.04505 -0.84640 D35 1.24924 -0.00002 0.00000 -0.04692 -0.04692 1.20232 D36 1.20666 -0.00047 0.00000 -0.05433 -0.05434 1.15231 D37 -2.91811 -0.00019 0.00000 -0.04473 -0.04472 -2.96283 D38 -0.86752 -0.00017 0.00000 -0.04659 -0.04659 -0.91411 D39 1.17721 -0.00057 0.00000 -0.04671 -0.04672 1.13049 D40 -0.90664 -0.00025 0.00000 -0.04196 -0.04196 -0.94859 D41 -3.00648 -0.00043 0.00000 -0.04362 -0.04362 -3.05011 D42 -3.05502 -0.00005 0.00000 -0.04007 -0.04007 -3.09509 D43 1.14432 0.00027 0.00000 -0.03531 -0.03531 1.10901 D44 -0.95553 0.00009 0.00000 -0.03697 -0.03698 -0.99250 D45 -0.95147 -0.00018 0.00000 -0.04136 -0.04136 -0.99284 D46 -3.03532 0.00014 0.00000 -0.03661 -0.03661 -3.07192 D47 1.14802 -0.00004 0.00000 -0.03827 -0.03827 1.10975 D48 -3.07255 -0.00008 0.00000 -0.06574 -0.06573 -3.13829 D49 0.07871 -0.00007 0.00000 -0.06560 -0.06560 0.01311 D50 1.15157 -0.00044 0.00000 -0.06914 -0.06914 1.08243 D51 -1.98035 -0.00044 0.00000 -0.06901 -0.06901 -2.04936 D52 -0.96060 -0.00025 0.00000 -0.06846 -0.06846 -1.02906 D53 2.19066 -0.00025 0.00000 -0.06833 -0.06833 2.12234 D54 1.12121 0.00025 0.00000 0.00947 0.00947 1.13068 D55 -0.97864 0.00014 0.00000 0.00748 0.00748 -0.97115 D56 -3.07223 0.00034 0.00000 0.01101 0.01101 -3.06123 D57 -1.06412 -0.00023 0.00000 -0.00157 -0.00157 -1.06568 D58 3.11922 -0.00034 0.00000 -0.00355 -0.00355 3.11566 D59 1.02562 -0.00014 0.00000 -0.00003 -0.00003 1.02559 D60 -3.11952 0.00005 0.00000 0.00410 0.00410 -3.11542 D61 1.06382 -0.00006 0.00000 0.00211 0.00211 1.06593 D62 -1.02978 0.00014 0.00000 0.00564 0.00564 -1.02414 D63 1.93447 -0.00011 0.00000 0.00079 0.00079 1.93526 D64 -1.22622 -0.00025 0.00000 -0.00975 -0.00975 -1.23598 D65 -2.17980 0.00037 0.00000 0.01117 0.01117 -2.16863 D66 0.94269 0.00023 0.00000 0.00063 0.00063 0.94332 D67 -0.10438 -0.00006 0.00000 0.00286 0.00286 -0.10152 D68 3.01811 -0.00020 0.00000 -0.00768 -0.00768 3.01043 D69 0.00455 -0.00016 0.00000 -0.00684 -0.00684 -0.00229 D70 -3.13730 -0.00003 0.00000 -0.00109 -0.00109 -3.13839 D71 3.13685 -0.00016 0.00000 -0.00696 -0.00696 3.12990 D72 -0.00500 -0.00003 0.00000 -0.00121 -0.00121 -0.00621 D73 3.13627 0.00003 0.00000 0.00153 0.00153 3.13780 D74 0.00402 -0.00007 0.00000 -0.00311 -0.00312 0.00091 D75 0.00370 0.00004 0.00000 0.00166 0.00166 0.00537 D76 -3.12855 -0.00006 0.00000 -0.00297 -0.00298 -3.13153 D77 -3.13945 0.00014 0.00000 0.00595 0.00595 -3.13350 D78 0.00249 0.00011 0.00000 0.00484 0.00484 0.00732 D79 0.00240 0.00001 0.00000 0.00032 0.00033 0.00272 D80 -3.13885 -0.00002 0.00000 -0.00079 -0.00079 -3.13964 D81 0.00004 -0.00003 0.00000 -0.00124 -0.00124 -0.00119 D82 -3.14146 -0.00002 0.00000 -0.00105 -0.00105 3.14068 D83 3.13202 0.00008 0.00000 0.00357 0.00356 3.13559 D84 -0.00947 0.00009 0.00000 0.00376 0.00375 -0.00572 D85 0.00311 -0.00006 0.00000 -0.00341 -0.00341 -0.00030 D86 -3.13254 -0.00004 0.00000 -0.00257 -0.00257 -3.13511 D87 3.13681 0.00001 0.00000 0.00062 0.00061 3.13742 D88 0.00116 0.00002 0.00000 0.00146 0.00145 0.00261 D89 -3.02455 0.00000 0.00000 -0.00047 -0.00047 -3.02501 D90 0.11840 -0.00001 0.00000 -0.00096 -0.00096 0.11744 D91 0.12524 -0.00006 0.00000 -0.00464 -0.00464 0.12060 D92 -3.01500 -0.00007 0.00000 -0.00512 -0.00513 -3.02013 D93 3.14118 0.00002 0.00000 0.00067 0.00067 -3.14133 D94 0.00172 0.00000 0.00000 0.00018 0.00018 0.00190 D95 -0.00075 0.00004 0.00000 0.00179 0.00179 0.00104 D96 -3.14021 0.00003 0.00000 0.00130 0.00130 -3.13891 D97 3.14085 -0.00001 0.00000 -0.00023 -0.00023 3.14062 D98 -0.00289 0.00001 0.00000 0.00027 0.00026 -0.00262 D99 -0.00083 -0.00001 0.00000 -0.00042 -0.00042 -0.00125 D100 3.13861 0.00000 0.00000 0.00008 0.00008 3.13869 D101 -3.13432 -0.00002 0.00000 -0.00094 -0.00094 -3.13526 D102 0.01746 -0.00005 0.00000 -0.00249 -0.00249 0.01497 D103 0.00592 -0.00001 0.00000 -0.00045 -0.00045 0.00547 D104 -3.12548 -0.00004 0.00000 -0.00200 -0.00200 -3.12748 D105 3.13512 0.00003 0.00000 0.00134 0.00135 3.13646 D106 -0.00462 0.00003 0.00000 0.00144 0.00144 -0.00318 D107 -0.00517 0.00002 0.00000 0.00087 0.00087 -0.00429 D108 3.13828 0.00002 0.00000 0.00097 0.00097 3.13925 D109 -0.00261 -0.00001 0.00000 -0.00029 -0.00029 -0.00291 D110 -3.13966 -0.00002 0.00000 -0.00069 -0.00069 -3.14035 D111 3.12893 0.00003 0.00000 0.00125 0.00125 3.13018 D112 -0.00812 0.00002 0.00000 0.00085 0.00085 -0.00727 D113 0.00112 -0.00001 0.00000 -0.00055 -0.00055 0.00057 D114 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D115 3.14081 -0.00001 0.00000 -0.00064 -0.00064 3.14018 D116 0.00026 -0.00000 0.00000 -0.00009 -0.00009 0.00017 D117 -0.00153 0.00001 0.00000 0.00062 0.00062 -0.00091 D118 -3.14100 -0.00000 0.00000 -0.00004 -0.00004 -3.14104 D119 3.13555 0.00002 0.00000 0.00100 0.00100 3.13655 D120 -0.00392 0.00001 0.00000 0.00034 0.00034 -0.00358 D121 0.00227 -0.00000 0.00000 -0.00020 -0.00020 0.00207 D122 -3.14145 0.00001 0.00000 0.00046 0.00046 -3.14099 D123 -3.14035 -0.00002 0.00000 -0.00075 -0.00075 -3.14110 D124 -0.00088 -0.00000 0.00000 -0.00009 -0.00009 -0.00097 Item Value Threshold Converged? Maximum Force 0.003231 0.000002 NO RMS Force 0.000552 0.000001 NO Maximum Displacement 0.398666 0.000006 NO RMS Displacement 0.070615 0.000004 NO Predicted change in Energy=-2.689692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762255 -1.696027 2.598753 2 9 0 -3.567456 -1.228581 1.713069 3 9 0 -6.978857 -1.140702 -1.483149 4 8 0 -0.863485 0.288543 -1.220270 5 7 0 -2.116393 2.050948 0.726160 6 7 0 1.539909 -1.020948 0.255103 7 7 0 -1.744250 2.748439 -0.368031 8 7 0 -3.470596 3.765867 0.656336 9 7 0 8.616966 0.954939 -1.716159 10 6 0 -1.559868 -0.208615 -0.107974 11 6 0 -0.893427 -1.560031 0.303061 12 6 0 -1.453036 0.807491 1.052557 13 6 0 -3.029728 -0.462193 -0.464106 14 6 0 -0.822607 -2.524792 -0.882100 15 6 0 0.474748 -1.379804 0.902865 16 6 0 -3.961367 -0.954125 0.449580 17 6 0 -3.501044 -0.214002 -1.755195 18 6 0 2.648784 -0.966560 1.068985 19 6 0 -5.289608 -1.190613 0.139453 20 6 0 -4.825373 -0.435692 -2.117256 21 6 0 -3.146914 2.669534 1.322001 22 6 0 2.413436 -1.302367 2.378796 23 6 0 -5.699943 -0.920993 -1.157664 24 6 0 3.938505 -0.564803 0.489856 25 6 0 -2.589297 3.766050 -0.369923 26 6 0 5.128684 -0.621855 1.229490 27 6 0 3.987400 -0.110482 -0.836434 28 6 0 6.332326 -0.231824 0.667985 29 6 0 5.186199 0.280986 -1.408959 30 6 0 6.367862 0.223621 -0.658047 31 6 0 7.607992 0.626388 -1.241414 32 1 0 -1.534658 -1.993726 1.076961 33 1 0 -0.395685 1.018484 1.231903 34 1 0 -1.902566 0.420222 1.966597 35 1 0 -0.165918 -2.122436 -1.654660 36 1 0 -1.815995 -2.683592 -1.309448 37 1 0 -0.429182 -3.490859 -0.555711 38 1 0 -1.059438 1.242763 -1.282368 39 1 0 -2.792685 0.159917 -2.485948 40 1 0 -5.976645 -1.572219 0.885306 41 1 0 -5.180337 -0.238585 -3.122624 42 1 0 -3.615097 2.294779 2.221800 43 1 0 3.105201 -1.333205 3.208654 44 1 0 -2.558378 4.529691 -1.135201 45 1 0 5.121320 -0.981709 2.253131 46 1 0 3.066834 -0.069067 -1.407515 47 1 0 7.248162 -0.280484 1.247407 48 1 0 5.214848 0.633048 -2.434879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444024 0.000000 3 F 8.768986 4.675594 0.000000 4 O 4.600704 4.268208 6.285668 0.000000 5 N 5.082621 3.719527 6.221835 2.909371 0.000000 6 N 2.559917 5.315445 8.695127 3.109307 4.798644 7 N 5.902343 4.844765 6.615891 2.748299 1.349904 8 N 7.177904 5.105935 6.399977 4.733969 2.186250 9 N 9.345724 12.844746 15.737715 9.516771 11.062149 10 C 3.864068 2.896021 5.667921 1.403323 2.472069 11 C 2.833722 3.041121 6.356008 2.395550 3.835861 12 C 3.683184 3.008760 6.384352 2.404708 1.446638 13 C 5.028179 2.369935 4.134542 2.414124 2.926908 14 C 3.913436 3.993653 6.338484 2.833881 5.019739 15 C 1.748912 4.125375 7.829844 3.013627 4.302940 16 C 5.242325 1.351627 3.588244 3.732224 3.537074 17 C 6.271282 3.614227 3.609428 2.737775 3.633783 18 C 2.536001 6.255010 9.961686 4.376301 5.650646 19 C 6.551996 2.333134 2.342838 4.860793 4.573973 20 C 7.419621 4.108821 2.353003 4.126215 4.648329 21 C 5.997485 3.940189 6.088558 4.164889 1.341509 22 C 1.711650 6.018281 10.156570 5.120789 5.873268 23 C 7.514742 3.589319 1.337846 4.985802 5.022256 24 C 3.976893 7.633893 11.109150 5.168350 6.599984 25 C 7.062593 5.499272 6.677105 3.974239 2.089644 26 C 4.700470 8.730682 12.418540 6.537295 7.738757 27 C 4.971520 8.051457 11.033511 4.882380 6.661063 28 C 6.074327 10.004570 13.514474 7.457612 8.751873 29 C 6.288212 9.415536 12.248072 6.052630 7.811488 30 C 6.761259 10.317056 13.441617 7.253461 8.788501 31 C 8.185634 11.707285 14.695482 8.478237 10.023192 32 H 2.771333 2.263261 6.076274 3.307037 4.101325 33 H 3.252333 3.916753 7.441219 2.600923 2.069443 34 H 3.461127 2.356838 6.332926 3.354571 2.060017 35 H 4.374340 4.869398 6.885445 2.547178 5.185537 36 H 4.785049 3.784215 5.391273 3.122309 5.162346 37 H 3.819894 4.484866 7.020086 3.861882 5.933085 38 H 5.197899 4.622806 6.384413 0.976109 2.409254 39 H 6.475825 4.489982 4.496804 2.310909 3.788273 40 H 6.954424 2.570500 2.607722 5.834406 5.296623 41 H 8.376915 5.192822 2.595452 4.746791 5.426127 42 H 5.935473 3.560216 6.069930 4.841921 2.131316 43 H 2.448063 6.839012 11.123772 6.164082 6.699277 44 H 7.983018 6.502967 7.198268 4.568067 3.131164 45 H 4.430705 8.709044 12.664886 7.035335 7.994569 46 H 4.899822 7.422689 10.102971 3.950993 5.992735 47 H 6.774724 10.867076 14.512201 8.497767 9.664480 48 H 7.112498 9.889389 12.358739 6.208067 8.108620 6 7 8 9 10 6 N 0.000000 7 N 5.038083 0.000000 8 N 6.941163 2.250502 0.000000 9 N 7.607545 10.601363 12.634841 0.000000 10 C 3.224954 2.974188 4.475663 10.368609 0.000000 11 C 2.492796 4.442655 5.927208 10.042404 1.561864 12 C 3.596783 2.422840 3.602711 10.444734 1.546194 13 C 4.659512 3.459746 4.396162 11.799211 1.533499 14 C 3.022624 5.377793 6.996501 10.095034 2.550981 15 C 1.297282 4.856081 6.488794 8.866004 2.556001 16 C 5.505118 4.392389 4.749940 12.905402 2.575627 17 C 5.486680 3.713032 4.653576 12.174321 2.545885 18 C 1.376578 5.930008 7.746804 6.860640 4.435366 19 C 6.832603 5.323836 5.304965 14.192938 3.864777 20 C 6.818168 4.763590 5.213571 13.520029 3.840872 21 C 6.060052 2.197703 1.322810 12.270253 3.584310 22 C 2.313508 6.421872 7.954602 7.768389 4.813259 23 C 7.377083 5.453050 5.497930 14.450083 4.330075 24 C 2.452844 6.633796 8.583543 5.391114 5.542236 25 C 6.352664 1.322739 1.352737 11.631638 4.114159 26 C 3.740055 7.819730 9.670999 4.830242 6.833469 27 C 2.830302 6.422199 8.536752 4.831348 5.595754 28 C 4.874469 8.671008 10.586735 3.508864 7.930282 29 C 4.214210 7.429871 9.557716 3.509807 6.887792 30 C 5.068721 8.500893 10.538993 2.590925 7.958537 31 C 6.463351 9.629659 11.670172 1.162479 9.275320 32 H 3.327869 4.961861 6.090788 10.933966 2.142739 33 H 2.976566 2.714989 4.163469 9.482773 2.157861 34 H 4.105705 3.300931 3.920312 11.158367 2.194703 35 H 2.787528 5.279391 7.136786 9.306614 2.828082 36 H 4.058854 5.513473 6.942445 11.056717 2.763088 37 H 3.261165 6.379143 7.961113 10.146160 3.500292 38 H 3.774229 1.889984 3.992282 9.690398 1.932906 39 H 5.261100 3.505030 4.830775 11.463192 2.703778 40 H 7.563045 6.176740 5.901514 15.037541 4.727996 41 H 7.561933 5.321352 5.765361 13.920065 4.711349 42 H 6.437082 3.226934 2.153058 12.919987 3.989837 43 H 3.357248 7.278027 8.703791 7.737502 5.833318 44 H 7.038359 2.103381 2.150622 11.747539 4.950127 45 H 4.101239 8.241392 9.945363 5.632531 7.128167 46 H 2.449872 5.671454 7.855201 5.652240 4.807769 47 H 5.840986 9.625357 11.472319 3.490361 8.911993 48 H 4.845295 7.561468 9.736895 3.492073 7.212466 11 12 13 14 15 11 C 0.000000 12 C 2.545598 0.000000 13 C 2.521424 2.529490 0.000000 14 C 1.529832 3.904415 3.049659 0.000000 15 C 1.504708 2.919422 3.871947 2.486006 0.000000 16 C 3.130631 3.123876 1.394550 3.753956 4.479485 17 C 3.584394 3.622327 1.396656 3.643634 4.922529 18 C 3.672344 4.469056 5.903411 4.276141 2.219189 19 C 4.414708 4.421024 2.449885 4.772599 5.817765 20 C 4.752081 4.792272 2.440891 4.681035 6.172824 21 C 4.899557 2.531605 3.607162 6.102580 5.448784 22 C 3.912851 4.600002 6.198065 4.753918 2.437802 23 C 5.064058 5.090083 2.796707 5.141645 6.525572 24 C 4.936896 5.591829 7.033978 5.328415 3.582237 25 C 5.629922 3.473846 4.252163 6.554251 6.122759 26 C 6.164759 6.737461 8.333873 6.595289 4.726551 27 C 5.217481 5.831750 7.035795 5.382113 4.120080 28 C 7.355869 7.863838 9.433067 7.671605 5.973629 29 C 6.578921 7.100402 8.303404 6.652497 5.504591 30 C 7.538664 8.027050 9.424577 7.701092 6.303667 31 C 8.912909 9.348654 10.721488 9.007443 7.714007 32 H 1.094619 2.802513 2.637369 2.151039 2.108299 33 H 2.785540 1.093012 3.465116 4.148021 2.572490 34 H 2.776169 1.089735 2.820898 4.237274 3.165950 35 H 2.162924 4.191679 3.517845 1.090862 2.739140 36 H 2.171108 4.230659 2.668776 1.093007 3.441176 37 H 2.163587 4.702193 3.993000 1.092977 2.720494 38 H 3.224407 2.407541 2.731020 3.796152 3.742569 39 H 3.787344 3.838624 2.128628 3.696106 4.952869 40 H 5.116471 5.114101 3.425988 5.531296 6.454286 41 H 5.644390 5.693785 3.426783 5.407079 7.034695 42 H 5.093978 2.872918 3.893282 6.376556 5.654112 43 H 4.948024 5.478035 7.203137 5.794983 3.498303 44 H 6.474981 4.456774 5.058799 7.269298 6.948072 45 H 6.349362 6.918437 8.607720 6.895001 4.855134 46 H 4.564286 5.220108 6.181637 4.629729 3.711441 47 H 8.295451 8.771118 10.421004 8.643439 6.870688 48 H 7.043929 7.526841 8.547312 6.988129 6.136828 16 17 18 19 20 16 C 0.000000 17 C 2.370804 0.000000 18 C 6.639121 6.809018 0.000000 19 C 1.384315 2.782521 7.995768 0.000000 20 C 2.757521 1.390713 8.142296 2.424491 0.000000 21 C 3.815148 4.231941 6.846555 4.570589 4.928299 22 C 6.669427 7.297636 1.372501 8.022719 8.565393 23 C 2.367905 2.385799 8.640677 1.386933 1.386076 24 C 7.909563 7.778831 1.469755 9.255944 9.144357 25 C 4.983394 4.311737 7.204551 5.667420 5.070290 26 C 9.129496 9.140398 2.508881 10.490589 10.503266 27 C 8.096200 7.545305 2.481004 9.390522 8.911298 28 C 10.321315 10.127550 3.777448 11.673387 11.501885 29 C 9.415818 8.708219 3.759661 10.691385 10.062151 30 C 10.454994 9.939344 4.269744 11.769990 11.307188 31 C 11.798625 11.152618 5.698172 13.097953 12.509343 32 H 2.713539 3.880103 4.307706 3.952665 4.843480 33 H 4.149374 4.481632 3.638095 5.479419 5.740525 34 H 2.903245 4.099891 4.841866 4.171965 5.094432 35 H 4.494242 3.843864 4.083729 5.508116 4.976909 36 H 3.269229 3.022740 5.342228 4.048987 3.842130 37 H 4.463402 4.648966 4.299489 5.422004 5.576644 38 H 4.030776 2.882216 4.915372 5.083033 4.206722 39 H 3.350258 1.084245 6.596673 3.866689 2.150001 40 H 2.152497 3.865955 8.648618 1.083486 3.410645 41 H 3.841683 2.165754 8.910369 3.399919 1.084259 42 H 3.716994 4.703561 7.155524 4.391823 5.267603 43 H 7.595564 8.338758 2.218316 8.939415 9.595043 44 H 5.878108 4.876027 7.885541 6.465774 5.546055 45 H 9.260063 9.539455 2.741507 10.625379 10.878194 46 H 7.323096 6.578670 2.667079 8.572111 7.932532 47 H 11.258058 11.160890 4.653688 12.619492 12.534564 48 H 9.748957 8.783293 4.628229 10.967977 10.101937 21 22 23 24 25 21 C 0.000000 22 C 6.914499 0.000000 23 C 5.055549 8.858832 0.000000 24 C 7.833043 2.537308 9.784727 0.000000 25 C 2.091863 7.633586 5.680232 7.880844 0.000000 26 C 8.906588 3.025983 11.092661 1.402440 9.021034 27 C 7.955234 3.773017 9.726496 1.402798 7.648403 28 C 9.934868 4.408020 12.189481 2.423424 9.831358 29 C 9.088678 4.954019 10.955181 2.424375 8.583915 30 C 10.021679 5.214264 12.132258 2.800191 9.636520 31 C 11.243378 6.618869 13.397856 4.228636 10.705217 32 H 4.940183 4.214285 4.847051 5.687006 6.031646 33 H 3.209882 3.820062 6.132434 4.673611 3.863535 34 H 2.650153 4.665307 5.097051 6.104847 4.138295 35 H 6.380425 4.857401 5.684708 4.885842 6.495967 36 H 6.111614 5.779188 4.267885 6.390699 6.563428 37 H 6.990158 4.634793 5.894699 5.360197 7.573859 38 H 3.629871 5.651784 5.121687 5.602456 3.088689 39 H 4.574290 7.273768 3.374145 7.395239 4.186064 40 H 5.117670 8.526241 2.162033 9.974041 6.445685 41 H 5.687411 9.437300 2.144001 9.813751 5.507082 42 H 1.081331 7.021917 5.109652 8.260372 3.151815 43 H 7.659656 1.080812 9.836931 2.945624 8.440138 44 H 3.137579 8.430896 6.291256 8.414521 1.081552 45 H 9.086378 2.729698 11.346230 2.163793 9.427366 46 H 7.318528 4.035357 8.811616 2.146062 6.912057 47 H 10.805822 5.069405 13.185145 3.407132 10.759451 48 H 9.390447 5.896204 11.098603 3.408515 8.659355 26 27 28 29 30 26 C 0.000000 27 C 2.414968 0.000000 28 C 1.384257 2.788670 0.000000 29 C 2.789237 1.384973 2.426989 0.000000 30 C 2.411056 2.410404 1.402517 1.401245 0.000000 31 C 3.716241 3.716944 2.451460 2.452031 1.428447 32 H 6.804809 6.140099 8.072237 7.518247 8.389083 33 H 5.762757 4.976345 6.866397 6.218962 7.067481 34 H 7.146168 6.544488 8.362117 7.852665 8.679135 35 H 6.213120 4.686950 7.155156 5.872134 7.013380 36 H 7.676296 6.365849 8.735934 7.604561 8.709290 37 H 6.504460 5.568838 7.605047 6.818163 7.746461 38 H 6.933908 5.244111 7.785657 6.320524 7.522846 39 H 8.784289 6.983091 9.662639 8.052152 9.341355 40 H 11.151232 10.216813 12.383645 11.545870 12.569561 41 H 11.196593 9.449364 12.120651 10.520060 11.817304 42 H 9.270660 8.540259 10.380236 9.731423 10.594465 43 H 2.918491 4.316951 4.252338 5.315874 5.293396 44 H 9.550974 8.029176 10.245395 8.837698 9.922080 45 H 1.085075 3.404441 2.131091 3.874210 3.388457 46 H 3.392727 1.084108 3.872677 2.148080 3.397669 47 H 2.146869 3.873482 1.084829 3.409285 2.158659 48 H 3.874250 2.148138 3.409476 1.085026 2.157360 31 32 33 34 35 31 C 0.000000 32 H 9.789173 0.000000 33 H 8.386292 3.224077 0.000000 34 H 10.039151 2.598837 1.779995 0.000000 35 H 8.255936 3.058067 4.272050 4.753373 0.000000 36 H 9.988600 2.500003 4.709683 4.513715 1.776745 37 H 9.056383 2.475702 4.850861 4.881542 1.774705 38 H 8.689415 4.033253 2.610063 3.455895 3.501648 39 H 10.485254 4.349153 4.506125 4.548101 3.577720 40 H 13.924769 4.466055 6.162709 4.662310 6.365432 41 H 12.954863 5.831639 6.590525 6.089169 5.554117 42 H 11.863183 4.902056 3.601866 2.551834 6.814365 43 H 6.627084 5.148660 4.657702 5.449307 5.913960 44 H 10.890461 6.963953 4.754892 5.190277 7.088336 45 H 4.580541 6.834442 5.956595 7.168158 6.672853 46 H 4.597104 5.572312 4.487575 6.026522 3.837719 47 H 2.673224 8.949983 7.753449 9.205653 8.172109 48 H 2.674236 8.049150 6.713564 8.371133 6.095414 36 37 38 39 40 36 H 0.000000 37 H 1.772864 0.000000 38 H 3.998672 4.830365 0.000000 39 H 3.228563 4.758164 2.371773 0.000000 40 H 4.833540 6.044175 6.066454 4.950076 0.000000 41 H 4.537011 6.303951 4.750025 2.503006 4.298395 42 H 6.363227 7.165070 4.462883 5.234204 4.724066 43 H 6.815788 5.596229 6.644480 8.333245 9.377367 44 H 7.253479 8.318564 3.615574 4.579776 7.280132 45 H 7.982150 6.707720 7.459879 9.294819 11.197521 46 H 5.539619 4.965517 4.331590 5.962333 9.449921 47 H 9.719639 8.514656 8.816817 10.721498 13.292676 48 H 7.854900 7.238299 6.408331 8.021662 11.880083 41 42 43 44 45 41 H 0.000000 42 H 6.118070 0.000000 43 H 10.484914 7.700556 0.000000 44 H 5.793184 4.169046 9.236815 0.000000 45 H 11.643672 9.330666 2.258608 10.041617 0.000000 46 H 8.425328 7.962907 4.786286 7.270882 4.295830 47 H 13.174465 11.206776 4.703067 11.179572 2.454925 48 H 10.454311 10.119978 6.337684 8.791816 4.959196 46 47 48 46 H 0.000000 47 H 4.957501 0.000000 48 H 2.482420 4.304433 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2719340 0.0628496 0.0597291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8671463220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.009960 -0.009865 -0.010649 Rot= 0.999999 0.000788 0.000167 -0.000641 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3142 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2313 1071. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74827286 A.U. after 11 cycles NFock= 11 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 0.000068075 -0.000008242 -0.000276180 2 9 -0.000456999 0.000955118 -0.000180637 3 9 -0.000671817 -0.000136193 -0.000172864 4 8 0.000592951 -0.002271935 0.000177311 5 7 -0.000385969 0.000600623 -0.000015181 6 7 0.000734000 0.000397283 -0.000411286 7 7 -0.000212795 0.000017612 -0.000401160 8 7 -0.000837571 0.001358745 0.000141803 9 7 0.000128643 0.000016403 -0.000034117 10 6 -0.000091184 -0.000938313 -0.000276384 11 6 -0.000076865 0.000581870 0.000100971 12 6 0.000677134 -0.000627466 -0.000571203 13 6 -0.000153508 0.000223934 -0.000203224 14 6 0.000198686 0.000352933 0.000133172 15 6 -0.000340976 0.000011434 0.000381197 16 6 0.000219664 -0.000307847 0.000765892 17 6 0.000230307 0.000496870 0.000647434 18 6 -0.000220199 -0.000233938 -0.000452591 19 6 -0.000423589 -0.000023676 -0.000241928 20 6 -0.000494806 0.000015286 -0.000114928 21 6 0.000643807 0.000026875 -0.001213619 22 6 -0.000180767 0.000005586 0.000233239 23 6 0.001088074 0.000227762 0.000345768 24 6 -0.000309870 0.000069038 -0.000273836 25 6 -0.000517134 -0.000965037 0.001677238 26 6 -0.000112631 -0.000020187 0.000029472 27 6 -0.000147550 -0.000319336 0.000750070 28 6 0.000223820 0.000124676 -0.000275147 29 6 0.000281175 0.000133386 -0.000232683 30 6 -0.000050110 -0.000100999 0.000288721 31 6 -0.000085467 0.000027750 -0.000065069 32 1 0.000473260 -0.000014386 -0.000413628 33 1 0.000023795 0.000011308 0.000310664 34 1 -0.000419631 -0.000239285 0.000202216 35 1 0.000048493 -0.000085528 -0.000272873 36 1 0.000100308 -0.000037608 -0.000006635 37 1 0.000085249 -0.000016181 -0.000047091 38 1 0.000795454 0.001078028 0.000279264 39 1 -0.000317672 -0.000436740 -0.000317181 40 1 0.000059106 -0.000032450 -0.000014359 41 1 0.000109965 0.000003335 0.000045596 42 1 0.000003115 0.000146514 -0.000094995 43 1 -0.000164355 0.000020200 0.000031310 44 1 -0.000042816 -0.000125477 0.000136243 45 1 0.000045333 0.000042449 -0.000070927 46 1 -0.000032500 0.000041245 -0.000106523 47 1 -0.000057265 -0.000005385 -0.000022745 48 1 -0.000026369 -0.000040055 0.000101411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271935 RMS 0.000446183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001945984 RMS 0.000463165 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= 4.61D-05 DEPred=-2.69D-04 R=-1.71D-01 Trust test=-1.71D-01 RLast= 2.58D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00260 0.00377 0.00626 0.00719 Eigenvalues --- 0.01082 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01794 0.01797 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02181 0.02182 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02373 0.02407 Eigenvalues --- 0.02498 0.02543 0.02573 0.03718 0.04582 Eigenvalues --- 0.04832 0.05029 0.05434 0.05618 0.05691 Eigenvalues --- 0.05775 0.06464 0.06925 0.09245 0.12695 Eigenvalues --- 0.14632 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 0.16882 Eigenvalues --- 0.16943 0.17851 0.18347 0.21586 0.22048 Eigenvalues --- 0.22361 0.22687 0.23323 0.23615 0.23781 Eigenvalues --- 0.23943 0.24070 0.24568 0.24664 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26372 0.27519 0.28027 0.29186 Eigenvalues --- 0.29472 0.29848 0.32019 0.33340 0.34165 Eigenvalues --- 0.34430 0.34451 0.34456 0.34720 0.34826 Eigenvalues --- 0.35321 0.35398 0.35409 0.35435 0.35475 Eigenvalues --- 0.35510 0.35601 0.35807 0.35826 0.35864 Eigenvalues --- 0.35940 0.38827 0.40964 0.41656 0.42413 Eigenvalues --- 0.42843 0.43093 0.44669 0.45454 0.45478 Eigenvalues --- 0.46705 0.46741 0.47275 0.47547 0.47685 Eigenvalues --- 0.47783 0.48126 0.48240 0.48971 0.52063 Eigenvalues --- 0.52228 0.53767 0.55367 0.56698 0.58411 Eigenvalues --- 0.60959 0.65064 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.36174461D-04. DidBck=T Rises=T En-DIIS coefs: 0.47957 0.52043 Iteration 1 RMS(Cart)= 0.05989958 RMS(Int)= 0.00086335 Iteration 2 RMS(Cart)= 0.00162345 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30497 -0.00034 0.00127 -0.00282 -0.00155 3.30341 R2 3.23455 -0.00030 0.00143 -0.00305 -0.00162 3.23293 R3 2.55421 -0.00050 0.00149 -0.00315 -0.00166 2.55255 R4 2.52816 0.00071 -0.00181 0.00387 0.00206 2.53022 R5 2.65190 -0.00009 -0.00251 0.00452 0.00201 2.65390 R6 1.84458 0.00087 -0.00002 0.00080 0.00077 1.84535 R7 2.55095 -0.00055 -0.00135 0.00206 0.00071 2.55166 R8 2.73375 0.00149 -0.00054 0.00272 0.00218 2.73593 R9 2.53509 0.00021 0.00176 -0.00307 -0.00130 2.53378 R10 2.45151 0.00055 -0.00171 0.00351 0.00180 2.45331 R11 2.60136 -0.00034 -0.00142 0.00231 0.00089 2.60225 R12 2.49961 0.00041 0.00070 -0.00097 -0.00028 2.49934 R13 2.49975 -0.00017 -0.00281 0.00503 0.00222 2.50197 R14 2.55630 -0.00070 -0.00141 0.00199 0.00058 2.55688 R15 2.19677 0.00013 -0.00053 0.00101 0.00049 2.19725 R16 2.95150 -0.00080 -0.00118 0.00083 -0.00035 2.95115 R17 2.92188 0.00016 -0.00071 0.00157 0.00086 2.92274 R18 2.89789 0.00049 -0.00018 0.00108 0.00090 2.89879 R19 2.89096 0.00003 -0.00045 0.00088 0.00042 2.89139 R20 2.84349 -0.00035 -0.00109 0.00151 0.00042 2.84390 R21 2.06853 -0.00056 0.00077 -0.00216 -0.00139 2.06714 R22 2.06549 0.00008 0.00032 -0.00049 -0.00017 2.06532 R23 2.05930 0.00043 0.00056 -0.00049 0.00008 2.05938 R24 2.63532 0.00046 -0.00041 0.00123 0.00082 2.63614 R25 2.63930 -0.00003 -0.00066 0.00119 0.00054 2.63983 R26 2.06143 0.00019 -0.00005 0.00034 0.00029 2.06172 R27 2.06548 -0.00008 0.00010 -0.00030 -0.00020 2.06529 R28 2.06543 0.00003 0.00017 -0.00026 -0.00010 2.06533 R29 2.61598 0.00018 -0.00012 0.00039 0.00027 2.61625 R30 2.62807 0.00017 -0.00027 0.00065 0.00038 2.62845 R31 2.04893 -0.00014 0.00011 -0.00038 -0.00027 2.04865 R32 2.59365 0.00029 0.00012 0.00003 0.00015 2.59380 R33 2.77743 -0.00018 -0.00027 0.00027 0.00000 2.77744 R34 2.62092 -0.00031 -0.00004 -0.00024 -0.00028 2.62064 R35 2.04749 -0.00004 -0.00021 0.00033 0.00013 2.04762 R36 2.61930 -0.00025 -0.00013 -0.00001 -0.00015 2.61916 R37 2.04895 -0.00008 -0.00020 0.00027 0.00007 2.04902 R38 2.04342 -0.00014 0.00007 -0.00030 -0.00023 2.04319 R39 2.04244 -0.00008 -0.00037 0.00057 0.00021 2.04265 R40 2.65023 0.00008 -0.00110 0.00210 0.00100 2.65123 R41 2.65090 -0.00050 -0.00144 0.00214 0.00070 2.65161 R42 2.04384 -0.00018 -0.00038 0.00048 0.00009 2.04393 R43 2.61587 0.00022 0.00021 -0.00018 0.00003 2.61590 R44 2.05050 -0.00008 0.00044 -0.00090 -0.00047 2.05003 R45 2.61722 0.00028 0.00041 -0.00049 -0.00008 2.61714 R46 2.04867 0.00008 0.00051 -0.00084 -0.00032 2.04834 R47 2.65037 -0.00026 -0.00112 0.00180 0.00069 2.65106 R48 2.05003 -0.00006 0.00006 -0.00019 -0.00013 2.04990 R49 2.64797 -0.00007 -0.00076 0.00133 0.00057 2.64854 R50 2.05040 -0.00011 -0.00002 -0.00010 -0.00012 2.05028 R51 2.69937 0.00009 0.00115 -0.00201 -0.00086 2.69851 A1 1.56319 -0.00006 -0.00149 0.00260 0.00111 1.56429 A2 1.87248 0.00057 0.00077 0.00020 0.00096 1.87345 A3 2.09508 0.00169 0.00025 0.00258 0.00283 2.09792 A4 1.91085 -0.00057 -0.00092 0.00064 -0.00027 1.91058 A5 2.27626 -0.00113 0.00058 -0.00309 -0.00251 2.27375 A6 1.95747 -0.00037 0.00066 -0.00181 -0.00115 1.95632 A7 1.79522 -0.00049 -0.00238 0.00345 0.00107 1.79629 A8 1.79514 -0.00142 -0.00338 0.00337 -0.00001 1.79513 A9 1.87904 -0.00192 -0.00290 -0.00089 -0.00378 1.87526 A10 1.90478 0.00120 0.00001 0.00307 0.00308 1.90787 A11 1.92853 0.00088 0.00234 0.00027 0.00261 1.93114 A12 1.91942 0.00026 0.00008 -0.00106 -0.00097 1.91845 A13 1.90395 0.00153 0.00061 0.00300 0.00361 1.90756 A14 1.92752 -0.00195 -0.00022 -0.00431 -0.00452 1.92299 A15 1.94071 0.00010 -0.00197 0.00344 0.00148 1.94219 A16 1.97061 -0.00029 -0.00271 0.00342 0.00072 1.97132 A17 1.85347 0.00022 0.00149 -0.00072 0.00076 1.85423 A18 1.92011 -0.00003 -0.00112 0.00102 -0.00008 1.92003 A19 1.90178 0.00000 0.00351 -0.00550 -0.00200 1.89978 A20 1.87369 0.00001 0.00126 -0.00234 -0.00108 1.87260 A21 1.94318 0.00166 0.00095 0.00186 0.00280 1.94598 A22 1.89092 0.00009 0.00246 -0.00035 0.00210 1.89302 A23 1.88132 -0.00111 -0.00096 -0.00393 -0.00489 1.87643 A24 1.89321 -0.00023 -0.00176 0.00548 0.00371 1.89691 A25 1.94713 -0.00061 -0.00151 -0.00092 -0.00243 1.94470 A26 1.90713 0.00022 0.00098 -0.00227 -0.00128 1.90585 A27 2.14899 -0.00042 0.00089 -0.00240 -0.00153 2.14746 A28 2.10453 0.00065 -0.00080 0.00263 0.00182 2.10635 A29 2.02963 -0.00023 -0.00009 -0.00015 -0.00025 2.02938 A30 1.92188 0.00029 -0.00310 0.00652 0.00343 1.92530 A31 1.93098 0.00004 0.00017 -0.00019 -0.00002 1.93096 A32 1.92061 -0.00001 0.00086 -0.00164 -0.00078 1.91983 A33 1.90055 -0.00016 0.00070 -0.00165 -0.00095 1.89960 A34 1.89738 -0.00014 0.00049 -0.00133 -0.00083 1.89655 A35 1.89177 -0.00003 0.00094 -0.00187 -0.00093 1.89084 A36 1.98146 0.00025 0.00071 -0.00083 -0.00011 1.98135 A37 2.11105 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-0.00033 2.14374 A56 2.21433 -0.00073 -0.00214 0.00241 0.00027 2.21461 A57 1.92231 0.00006 0.00058 -0.00101 -0.00043 1.92188 A58 2.10854 -0.00017 0.00033 -0.00102 -0.00069 2.10785 A59 2.25231 0.00011 -0.00091 0.00204 0.00113 2.25344 A60 2.06967 -0.00007 0.00038 -0.00079 -0.00041 2.06926 A61 2.08546 -0.00006 0.00087 -0.00167 -0.00080 2.08466 A62 2.12806 0.00014 -0.00124 0.00246 0.00122 2.12927 A63 2.12441 0.00025 0.00237 -0.00391 -0.00154 2.12288 A64 2.08479 -0.00012 -0.00212 0.00369 0.00157 2.08636 A65 2.07399 -0.00013 -0.00026 0.00022 -0.00003 2.07395 A66 1.99877 0.00126 0.00390 -0.00473 -0.00084 1.99793 A67 2.12461 -0.00060 -0.00141 0.00146 0.00005 2.12466 A68 2.15979 -0.00066 -0.00249 0.00327 0.00079 2.16058 A69 2.10892 0.00007 0.00026 -0.00034 -0.00008 2.10884 A70 2.10048 0.00001 -0.00081 0.00155 0.00074 2.10122 A71 2.07375 -0.00008 0.00054 -0.00120 -0.00066 2.07309 A72 2.10895 0.00011 -0.00080 0.00167 0.00087 2.10982 A73 2.07239 0.00003 -0.00209 0.00397 0.00188 2.07426 A74 2.10185 -0.00014 0.00289 -0.00564 -0.00275 2.09910 A75 2.09099 -0.00000 0.00103 -0.00188 -0.00085 2.09014 A76 2.09992 -0.00002 0.00139 -0.00260 -0.00121 2.09871 A77 2.09227 0.00002 -0.00242 0.00448 0.00206 2.09434 A78 2.09075 0.00002 0.00199 -0.00365 -0.00165 2.08909 A79 2.10068 -0.00003 0.00034 -0.00070 -0.00036 2.10032 A80 2.09176 0.00002 -0.00233 0.00434 0.00201 2.09377 A81 2.09277 -0.00007 -0.00223 0.00398 0.00175 2.09452 A82 2.09403 0.00010 0.00069 -0.00109 -0.00041 2.09362 A83 2.09639 -0.00002 0.00155 -0.00289 -0.00134 2.09505 A84 3.14184 -0.00007 -0.00080 -0.00028 -0.00108 3.14076 A85 3.14077 0.00003 0.00020 0.00043 0.00062 3.14140 D1 0.00589 0.00004 0.00022 0.00070 0.00092 0.00681 D2 3.12116 0.00004 0.00508 -0.00806 -0.00298 3.11818 D3 -0.00294 -0.00008 -0.00110 0.00010 -0.00101 -0.00394 D4 3.13252 -0.00004 -0.00071 0.00018 -0.00052 3.13199 D5 -2.80279 0.00103 0.01308 -0.00620 0.00688 -2.79590 D6 -0.71995 0.00090 0.01152 -0.00626 0.00526 -0.71469 D7 1.40276 -0.00017 0.01276 -0.00944 0.00332 1.40608 D8 3.09713 0.00007 0.00074 0.00069 0.00143 3.09857 D9 -0.00143 0.00013 0.00257 -0.00218 0.00040 -0.00103 D10 -1.00551 -0.00027 -0.00001 0.00045 0.00044 -1.00507 D11 1.07493 0.00050 -0.00004 0.00808 0.00803 1.08297 D12 3.13677 0.00019 0.00192 0.00306 0.00497 -3.14144 D13 2.08279 -0.00031 -0.00232 0.00415 0.00183 2.08462 D14 -2.11995 0.00046 -0.00236 0.01178 0.00942 -2.11053 D15 -0.05811 0.00015 -0.00040 0.00676 0.00636 -0.05176 D16 -0.00368 -0.00017 -0.00274 0.00169 -0.00104 -0.00473 D17 -3.13969 0.00000 -0.00298 0.00518 0.00220 -3.13749 D18 -3.09635 -0.00020 -0.00064 -0.00177 -0.00240 -3.09874 D19 0.05084 -0.00002 -0.00088 0.00172 0.00085 0.05168 D20 -0.00708 0.00001 0.00073 -0.00127 -0.00055 -0.00763 D21 -3.12095 0.00002 -0.00441 0.00801 0.00361 -3.11734 D22 0.00483 -0.00007 -0.00164 0.00138 -0.00026 0.00457 D23 -3.13320 -0.00001 0.00026 -0.00043 -0.00016 -3.13336 D24 0.00618 -0.00005 -0.00166 0.00202 0.00036 0.00654 D25 3.14150 -0.00003 -0.00147 0.00215 0.00068 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-0.99250 -0.00050 0.01924 0.02850 0.04774 -0.94476 D45 -0.99284 0.00102 0.02153 0.03314 0.05468 -0.93816 D46 -3.07192 0.00007 0.01905 0.02898 0.04803 -3.02389 D47 1.10975 0.00033 0.01992 0.02878 0.04871 1.15846 D48 -3.13829 0.00026 0.03421 0.02376 0.05797 -3.08032 D49 0.01311 -0.00006 0.03414 0.01397 0.04812 0.06123 D50 1.08243 0.00115 0.03598 0.02285 0.05883 1.14127 D51 -2.04936 0.00084 0.03591 0.01307 0.04898 -2.00038 D52 -1.02906 0.00107 0.03563 0.02494 0.06057 -0.96849 D53 2.12234 0.00075 0.03556 0.01516 0.05072 2.17305 D54 1.13068 -0.00024 -0.00493 0.00404 -0.00089 1.12979 D55 -0.97115 -0.00026 -0.00389 0.00197 -0.00192 -0.97308 D56 -3.06123 -0.00024 -0.00573 0.00548 -0.00025 -3.06148 D57 -1.06568 0.00009 0.00082 -0.00366 -0.00284 -1.06853 D58 3.11566 0.00007 0.00185 -0.00573 -0.00388 3.11179 D59 1.02559 0.00009 0.00002 -0.00222 -0.00221 1.02338 D60 -3.11542 0.00009 -0.00213 0.00182 -0.00032 -3.11574 D61 1.06593 0.00007 -0.00110 -0.00025 -0.00135 1.06458 D62 -1.02414 0.00009 -0.00293 0.00325 0.00032 -1.02382 D63 1.93526 0.00005 -0.00041 0.00041 0.00000 1.93526 D64 -1.23598 0.00005 0.00508 -0.00950 -0.00442 -1.24040 D65 -2.16863 -0.00006 -0.00582 0.00824 0.00242 -2.16621 D66 0.94332 -0.00006 -0.00033 -0.00168 -0.00201 0.94131 D67 -0.10152 -0.00007 -0.00149 0.00084 -0.00065 -0.10217 D68 3.01043 -0.00007 0.00400 -0.00907 -0.00507 3.00536 D69 -0.00229 0.00040 0.00356 -0.00062 0.00294 0.00066 D70 -3.13839 -0.00014 0.00057 -0.00569 -0.00511 3.13968 D71 3.12990 0.00071 0.00362 0.00878 0.01240 -3.14089 D72 -0.00621 0.00017 0.00063 0.00372 0.00435 -0.00186 D73 3.13780 0.00010 -0.00080 0.00528 0.00449 -3.14089 D74 0.00091 0.00037 0.00162 0.00644 0.00808 0.00899 D75 0.00537 -0.00019 -0.00087 -0.00384 -0.00471 0.00066 D76 -3.13153 0.00007 0.00155 -0.00268 -0.00112 -3.13265 D77 -3.13350 -0.00057 -0.00310 -0.00597 -0.00906 3.14062 D78 0.00732 -0.00046 -0.00252 -0.00469 -0.00720 0.00012 D79 0.00272 -0.00003 -0.00017 -0.00101 -0.00118 0.00154 D80 -3.13964 0.00007 0.00041 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0.00149 -0.00113 D99 -0.00125 -0.00006 0.00022 -0.00143 -0.00120 -0.00245 D100 3.13869 0.00002 -0.00004 0.00093 0.00089 3.13959 D101 -3.13526 -0.00001 0.00049 -0.00113 -0.00064 -3.13590 D102 0.01497 -0.00001 0.00130 -0.00263 -0.00133 0.01364 D103 0.00547 -0.00000 0.00024 -0.00048 -0.00024 0.00523 D104 -3.12748 -0.00000 0.00104 -0.00198 -0.00093 -3.12842 D105 3.13646 0.00001 -0.00070 0.00149 0.00079 3.13726 D106 -0.00318 0.00001 -0.00075 0.00158 0.00083 -0.00235 D107 -0.00429 0.00000 -0.00045 0.00086 0.00041 -0.00388 D108 3.13925 0.00000 -0.00051 0.00095 0.00044 3.13969 D109 -0.00291 0.00000 0.00015 -0.00026 -0.00010 -0.00301 D110 -3.14035 0.00000 0.00036 -0.00059 -0.00023 -3.14058 D111 3.13018 0.00000 -0.00065 0.00123 0.00058 3.13076 D112 -0.00727 0.00001 -0.00044 0.00090 0.00046 -0.00681 D113 0.00057 0.00000 0.00029 -0.00051 -0.00022 0.00035 D114 -3.13944 -0.00000 0.00000 -0.00010 -0.00010 -3.13954 D115 3.14018 0.00000 0.00033 -0.00058 -0.00025 3.13993 D116 0.00017 -0.00000 0.00005 -0.00017 -0.00013 0.00004 D117 -0.00091 0.00000 -0.00032 0.00062 0.00029 -0.00062 D118 -3.14104 0.00001 0.00002 0.00016 0.00018 -3.14086 D119 3.13655 -0.00000 -0.00052 0.00093 0.00041 3.13696 D120 -0.00358 0.00001 -0.00018 0.00047 0.00030 -0.00328 D121 0.00207 -0.00000 0.00011 -0.00024 -0.00013 0.00194 D122 -3.14099 -0.00001 -0.00024 0.00022 -0.00002 -3.14101 D123 -3.14110 0.00000 0.00039 -0.00065 -0.00026 -3.14135 D124 -0.00097 -0.00000 0.00004 -0.00019 -0.00014 -0.00111 Item Value Threshold Converged? Maximum Force 0.001946 0.000002 NO RMS Force 0.000463 0.000001 NO Maximum Displacement 0.399457 0.000006 NO RMS Displacement 0.060073 0.000004 NO Predicted change in Energy=-2.790936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.771260 -1.682039 2.586542 2 9 0 -3.584567 -1.069209 1.735887 3 9 0 -6.976886 -1.096981 -1.481349 4 8 0 -0.844879 0.291681 -1.239126 5 7 0 -2.162788 2.038146 0.737965 6 7 0 1.556242 -1.016473 0.242695 7 7 0 -1.859616 2.756569 -0.364402 8 7 0 -3.583676 3.700238 0.730933 9 7 0 8.656827 0.911871 -1.699742 10 6 0 -1.545967 -0.198683 -0.125431 11 6 0 -0.880282 -1.549102 0.289390 12 6 0 -1.440165 0.819095 1.034334 13 6 0 -3.017847 -0.446729 -0.479159 14 6 0 -0.809557 -2.519197 -0.891705 15 6 0 0.487640 -1.368779 0.890295 16 6 0 -3.964292 -0.867080 0.455466 17 6 0 -3.479311 -0.256456 -1.783876 18 6 0 2.663576 -0.965261 1.059674 19 6 0 -5.295951 -1.092761 0.151366 20 6 0 -4.806440 -0.470684 -2.140918 21 6 0 -3.193136 2.611922 1.375901 22 6 0 2.423806 -1.295988 2.370056 23 6 0 -5.694040 -0.886315 -1.160914 24 6 0 3.957813 -0.571767 0.484963 25 6 0 -2.742437 3.740720 -0.328033 26 6 0 5.143519 -0.631501 1.232527 27 6 0 4.017318 -0.123651 -0.843397 28 6 0 6.352606 -0.250407 0.676569 29 6 0 5.221121 0.258868 -1.411346 30 6 0 6.397484 0.198319 -0.651853 31 6 0 7.642585 0.591643 -1.229933 32 1 0 -1.521157 -1.980973 1.063569 33 1 0 -0.387062 1.069125 1.185780 34 1 0 -1.848519 0.412458 1.959270 35 1 0 -0.153928 -2.122949 -1.668522 36 1 0 -1.803129 -2.681087 -1.317199 37 1 0 -0.416136 -3.483505 -0.560318 38 1 0 -1.032678 1.247815 -1.303382 39 1 0 -2.762526 0.062002 -2.532259 40 1 0 -5.994252 -1.416814 0.913896 41 1 0 -5.152048 -0.320905 -3.157686 42 1 0 -3.610730 2.214665 2.290676 43 1 0 3.112752 -1.327726 3.202365 44 1 0 -2.769761 4.508869 -1.088993 45 1 0 5.128628 -0.985610 2.257826 46 1 0 3.101681 -0.079078 -1.421792 47 1 0 7.263840 -0.301286 1.262889 48 1 0 5.256665 0.605803 -2.438728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.480223 0.000000 3 F 8.770621 4.675384 0.000000 4 O 4.598175 4.267155 6.291944 0.000000 5 N 5.085828 3.559910 6.158727 2.948883 0.000000 6 N 2.559842 5.353533 8.705922 3.110056 4.838096 7 N 5.943973 4.692893 6.502605 2.805442 1.350280 8 N 7.167821 4.874173 6.278644 4.795873 2.186669 9 N 9.342525 12.867787 15.763761 9.533060 11.147869 10 C 3.863247 2.894513 5.669245 1.404386 2.475747 11 C 2.832343 3.104159 6.364630 2.392927 3.835934 12 C 3.681769 2.942164 6.376150 2.408558 1.447792 13 C 5.028105 2.369616 4.135360 2.417558 2.896052 14 C 3.911268 4.087466 6.356597 2.832488 5.025578 15 C 1.748092 4.169848 7.836945 3.011174 4.319156 16 C 5.256529 1.350750 3.588848 3.734315 3.430096 17 C 6.261006 3.613915 3.609853 2.745439 3.654876 18 C 2.534947 6.285488 9.970590 4.378772 5.693658 19 C 6.564174 2.332402 2.343356 4.864380 4.468041 20 C 7.411275 4.108628 2.353320 4.133811 4.644469 21 C 5.968265 3.719346 6.019685 4.211437 1.340821 22 C 1.710792 6.046002 10.161001 5.121640 5.900595 23 C 7.515098 3.588145 1.338937 4.990806 4.962656 24 C 3.975356 7.661576 11.122494 5.175314 6.658634 25 C 7.088520 5.301355 6.531772 4.040629 2.090718 26 C 4.696130 8.753539 12.429241 6.543871 7.794468 27 C 4.972921 8.083034 11.055626 4.895923 6.735561 28 C 6.070337 10.026963 13.529547 7.467767 8.817776 29 C 6.288997 9.445051 12.273328 6.068533 7.893508 30 C 6.758501 10.341628 13.462527 7.266735 8.865371 31 C 8.182310 11.730449 14.718817 8.492768 10.104965 32 H 2.768390 2.353929 6.084655 3.305255 4.083016 33 H 3.297384 3.885759 7.431781 2.587313 2.071893 34 H 3.412276 2.293272 6.357390 3.354343 2.057477 35 H 4.376751 4.946681 6.902203 2.547986 5.209742 36 H 4.781712 3.884971 5.413326 3.124370 5.159865 37 H 3.815484 4.597862 7.041820 3.859616 5.935062 38 H 5.193240 4.595421 6.392445 0.976519 2.463508 39 H 6.459988 4.491376 4.495385 2.324288 3.867712 40 H 6.974256 2.569647 2.608651 5.836995 5.162153 41 H 8.362680 5.192688 2.596619 4.754770 5.447650 42 H 5.871428 3.330511 6.043689 4.879273 2.130401 43 H 2.446908 6.860864 11.126150 6.165401 6.725599 44 H 8.023448 6.305459 7.019929 4.638144 3.132198 45 H 4.424898 8.729213 12.670331 7.038674 8.038521 46 H 4.905822 7.460376 10.130014 3.968144 6.071394 47 H 6.768466 10.885833 14.524539 8.506645 9.726757 48 H 7.113818 9.919700 12.388535 6.226279 8.197027 6 7 8 9 10 6 N 0.000000 7 N 5.125671 0.000000 8 N 6.993175 2.250034 0.000000 9 N 7.609855 10.760187 12.787224 0.000000 10 C 3.229241 2.981442 4.481874 10.383102 0.000000 11 C 2.494499 4.463781 5.921053 10.048358 1.561680 12 C 3.602008 2.426150 3.603841 10.461025 1.546648 13 C 4.665616 3.408193 4.356813 11.816668 1.533975 14 C 3.023582 5.405032 7.000718 10.101366 2.552305 15 C 1.298236 4.909417 6.503533 8.868218 2.556635 16 C 5.526653 4.269974 4.591420 12.926804 2.575363 17 C 5.481004 3.703598 4.689412 12.192535 2.547861 18 C 1.377050 6.028207 7.804044 6.859815 4.439862 19 C 6.853227 5.185726 5.122560 14.217074 3.865019 20 C 6.816393 4.717515 5.209537 13.541257 3.842767 21 C 6.083256 2.197238 1.323985 12.360072 3.587013 22 C 2.314403 6.499861 7.983661 7.764564 4.815666 23 C 7.386044 5.348630 5.391585 14.473120 4.330308 24 C 2.454384 6.755865 8.670904 5.390255 5.550078 25 C 6.437022 1.322592 1.353044 11.824855 4.122072 26 C 3.741194 7.941857 9.755998 4.829444 6.839635 27 C 2.834365 6.562275 8.653077 4.830184 5.609924 28 C 4.876496 8.807162 10.693000 3.508159 7.939354 29 C 4.218256 7.580991 9.693133 3.509083 6.903362 30 C 5.070854 8.649102 10.667666 2.590726 7.970768 31 C 6.465156 9.784062 11.812590 1.162736 9.288381 32 H 3.327833 4.959632 6.053163 10.935986 2.142637 33 H 3.002592 2.723774 4.165091 9.494362 2.160942 34 H 4.071962 3.300671 3.915237 11.135533 2.193401 35 H 2.793156 5.331022 7.171476 9.318826 2.832262 36 H 4.060736 5.520789 6.934442 11.066452 2.765641 37 H 3.259042 6.407850 7.956557 10.145752 3.500815 38 H 3.770923 1.960063 4.081716 9.703426 1.934785 39 H 5.245497 3.574289 4.955751 11.481158 2.709390 40 H 7.590833 6.012187 5.659379 15.063466 4.727715 41 H 7.552984 5.302206 5.809538 13.940243 4.713102 42 H 6.429003 3.226376 2.154173 12.965866 3.990622 43 H 3.358459 7.357155 8.731010 7.731961 5.835463 44 H 7.142626 2.103320 2.151388 11.994929 4.958545 45 H 4.101664 8.349583 10.009636 5.631249 7.130875 46 H 2.457155 5.811492 7.975679 5.649680 4.826540 47 H 5.842000 9.758893 11.574272 3.491324 8.919118 48 H 4.849221 7.718165 9.888068 3.492977 7.230100 11 12 13 14 15 11 C 0.000000 12 C 2.544950 0.000000 13 C 2.524892 2.526272 0.000000 14 C 1.530056 3.905315 3.056446 0.000000 15 C 1.504930 2.919585 3.874792 2.486303 0.000000 16 C 3.162887 3.090225 1.394983 3.807455 4.501164 17 C 3.567116 3.641049 1.396940 3.611585 4.911736 18 C 3.673301 4.474960 5.908930 4.276126 2.219508 19 C 4.441332 4.393394 2.450445 4.821872 5.837134 20 C 4.741740 4.803911 2.441533 4.661760 6.166207 21 C 4.883024 2.530574 3.581525 6.095233 5.443336 22 C 3.912830 4.603044 6.200876 4.752890 2.437977 23 C 5.070989 5.081632 2.796432 5.157223 6.530956 24 C 4.939696 5.601293 7.043081 5.330621 3.583522 25 C 5.641901 3.476758 4.199216 6.575736 6.166417 26 C 6.165848 6.744510 8.340978 6.596581 4.726301 27 C 5.225094 5.847971 7.051992 5.388850 4.124883 28 C 7.358749 7.873952 9.443497 7.674860 5.974468 29 C 6.586985 7.118141 8.321504 6.660086 5.509322 30 C 7.543560 8.040979 9.438981 7.706093 6.305575 31 C 8.917981 9.363492 10.737163 9.012792 7.715689 32 H 1.093885 2.801392 2.640832 2.149222 2.107147 33 H 2.811031 1.092921 3.462782 4.167793 2.606874 34 H 2.752035 1.089777 2.837510 4.219253 3.126204 35 H 2.165713 4.197078 3.525100 1.091013 2.743707 36 H 2.171212 4.232343 2.677724 1.092903 3.441337 37 H 2.163181 4.701481 3.999687 1.092926 2.719035 38 H 3.222250 2.411382 2.737101 3.796003 3.737667 39 H 3.755024 3.878455 2.130544 3.628787 4.931996 40 H 5.153659 5.074791 3.426464 5.599688 6.482113 41 H 5.624837 5.714080 3.427120 5.368835 7.020703 42 H 5.062256 2.870080 3.886710 6.354806 5.621279 43 H 4.947600 5.480716 7.205138 5.793576 3.498366 44 H 6.493773 4.459907 4.999140 7.298975 7.005355 45 H 6.348170 6.921195 8.610838 6.894452 4.853425 46 H 4.576587 5.240958 6.202608 4.640362 3.720523 47 H 8.296473 8.778793 10.429236 8.645296 6.869880 48 H 7.053252 7.546866 8.568271 6.996996 6.142066 16 17 18 19 20 16 C 0.000000 17 C 2.371228 0.000000 18 C 6.656076 6.806118 0.000000 19 C 1.384458 2.782939 8.012201 0.000000 20 C 2.758179 1.390915 8.141839 2.425112 0.000000 21 C 3.680399 4.277112 6.870030 4.432380 4.947043 22 C 6.682621 7.292639 1.372578 8.034834 8.561920 23 C 2.367505 2.385336 8.647947 1.386785 1.385998 24 C 7.927663 7.781893 1.469755 9.274421 9.149732 25 C 4.831006 4.317393 7.300477 5.487512 5.028179 26 C 9.143936 9.142896 2.508265 10.505438 10.507506 27 C 8.120704 7.556559 2.482459 9.416247 8.925396 28 C 10.337677 10.135108 3.777132 11.690778 11.511345 29 C 9.440580 8.723637 3.761046 10.718105 10.080500 30 C 10.475096 9.951853 4.269111 11.791882 11.322225 31 C 11.818969 11.167931 5.697085 13.120629 12.527436 32 H 2.753082 3.862158 4.306237 3.983731 4.831438 33 H 4.132653 4.487541 3.668927 5.462688 5.741849 34 H 2.893983 4.137399 4.802748 4.173606 5.132326 35 H 4.539539 3.815137 4.089209 5.551008 4.959738 36 H 3.332205 2.984327 5.342756 4.108439 3.818935 37 H 4.524037 4.614540 4.295411 5.480397 5.554291 38 H 4.020036 2.911996 4.913658 5.076425 4.230365 39 H 3.351706 1.084100 6.587855 3.866984 2.148135 40 H 2.152465 3.866437 8.670822 1.083553 3.411444 41 H 3.842387 2.165538 8.904230 3.400925 1.084295 42 H 3.604185 4.767147 7.141023 4.284353 5.317880 43 H 7.605406 8.334597 2.219068 8.948189 9.591600 44 H 5.719535 4.867715 8.006499 6.268842 5.481839 45 H 9.270585 9.537485 2.740887 10.635812 10.877484 46 H 7.353436 6.593331 2.671129 8.603639 7.950401 47 H 11.271336 11.166919 4.652374 12.633696 12.542179 48 H 9.776083 8.802817 4.629381 10.997791 10.124899 21 22 23 24 25 21 C 0.000000 22 C 6.914489 0.000000 23 C 4.992756 8.861998 0.000000 24 C 7.878180 2.535991 9.796230 0.000000 25 C 2.093013 7.703128 5.551135 8.009485 0.000000 26 C 8.946517 3.021979 11.101629 1.402968 9.150954 27 C 8.024917 3.773584 9.746432 1.403171 7.803412 28 C 9.990154 4.404158 12.202557 2.423843 9.982891 29 C 9.170896 4.953943 10.977927 2.425260 8.758716 30 C 10.095408 5.211046 12.150741 2.799531 9.807733 31 C 11.326286 6.615037 13.418445 4.227520 10.889389 32 H 4.897729 4.211751 4.853818 5.686806 6.013804 33 H 3.207868 3.859696 6.123294 4.696979 3.869992 34 H 2.643096 4.619556 5.119608 6.070896 4.136202 35 H 6.397211 4.861964 5.699103 4.893882 6.548275 36 H 6.099250 5.777658 4.287752 6.394175 6.565085 37 H 6.972439 4.630075 5.912899 5.357450 7.593093 38 H 3.702287 5.649103 5.128655 5.604824 3.176343 39 H 4.686282 7.264632 3.372486 7.393798 4.288587 40 H 4.928531 8.543929 2.162498 9.997085 6.222286 41 H 5.743885 9.428695 2.144887 9.814346 5.505448 42 H 1.081209 6.981878 5.086230 8.264844 3.152842 43 H 7.656436 1.080921 9.838324 2.944466 8.510939 44 H 3.139006 8.522590 6.137148 8.576156 1.081601 45 H 9.108885 2.724883 11.350232 2.164513 9.538266 46 H 7.395492 4.039616 8.836537 2.147421 7.066886 47 H 10.855777 5.063712 13.195595 3.407072 10.908456 48 H 9.485518 5.896296 11.125518 3.409055 8.846941 26 27 28 29 30 26 C 0.000000 27 C 2.415720 0.000000 28 C 1.384273 2.789253 0.000000 29 C 2.790850 1.384929 2.428788 0.000000 30 C 2.410791 2.409470 1.402880 1.401545 0.000000 31 C 3.715523 3.715321 2.451090 2.450946 1.427990 32 H 6.802024 6.144987 8.070983 7.523323 8.390283 33 H 5.786333 4.993880 6.886479 6.233241 7.082744 34 H 7.106800 6.523067 8.327255 7.833547 8.652190 35 H 6.221210 4.698650 7.165253 5.884754 7.024450 36 H 7.678400 6.375152 8.740671 7.615266 8.716864 37 H 6.500615 5.569944 7.602545 6.819697 7.745297 38 H 6.935998 5.253091 7.791488 6.332430 7.532147 39 H 8.784083 6.989492 9.668495 8.064354 9.352021 40 H 11.169969 10.246555 12.404102 11.575805 12.594259 41 H 11.196837 9.458970 12.126976 10.535107 11.829645 42 H 9.265917 8.571887 10.389898 9.774032 10.624899 43 H 2.913591 4.316970 4.246989 5.314963 5.288977 44 H 9.717657 8.221010 10.439612 9.056523 10.139542 45 H 1.084829 3.405226 2.130498 3.875578 3.387907 46 H 3.394066 1.083937 3.873111 2.146239 3.395891 47 H 2.146095 3.874003 1.084761 3.411452 2.160188 48 H 3.875801 2.147828 3.411636 1.084962 2.158805 31 32 33 34 35 31 C 0.000000 32 H 9.790437 0.000000 33 H 8.398743 3.256409 0.000000 34 H 10.014199 2.576423 1.779144 0.000000 35 H 8.267223 3.058398 4.288442 4.739283 0.000000 36 H 9.996993 2.497543 4.725911 4.506365 1.776179 37 H 9.055286 2.472991 4.876079 4.855777 1.774256 38 H 8.700353 4.033130 2.577727 3.465302 3.502510 39 H 10.499662 4.317953 4.525587 4.596962 3.510675 40 H 13.949668 4.511016 6.139576 4.650392 6.424711 41 H 12.971184 5.810180 6.595678 6.134685 5.517806 42 H 11.902352 4.845150 3.595148 2.542276 6.814663 43 H 6.621830 5.145317 4.696829 5.402568 5.918540 44 H 11.125712 6.950581 4.762739 5.188562 7.152583 45 H 4.579538 6.829102 5.982813 7.122100 6.679457 46 H 4.594179 5.582549 4.504346 6.014788 3.851918 47 H 2.674870 8.946354 7.773048 9.166759 8.181375 48 H 2.674697 8.055828 6.723346 8.358433 6.108503 36 37 38 39 40 36 H 0.000000 37 H 1.772144 0.000000 38 H 4.003755 4.828836 0.000000 39 H 3.149817 4.686653 2.430775 0.000000 40 H 4.913419 6.128613 6.052586 4.950448 0.000000 41 H 4.491449 6.259171 4.782106 2.499519 4.299779 42 H 6.344491 7.127604 4.527517 5.349216 4.556791 43 H 6.813511 5.590905 6.642270 8.326833 9.390557 44 H 7.258231 8.348479 3.701067 4.675222 7.037232 45 H 7.981522 6.702673 7.458691 9.290463 11.212072 46 H 5.553246 4.970644 4.343684 5.970089 9.485831 47 H 9.722666 8.510737 8.821432 10.726749 13.309516 48 H 7.867792 7.240963 6.423163 8.038152 11.912775 41 42 43 44 45 41 H 0.000000 42 H 6.203984 0.000000 43 H 10.477159 7.654078 0.000000 44 H 5.769012 4.170464 9.331964 0.000000 45 H 11.638810 9.306944 2.252322 10.187004 0.000000 46 H 8.437763 8.006256 4.789789 7.458810 4.297663 47 H 13.179383 11.209042 4.695389 11.372866 2.453025 48 H 10.474588 10.177740 6.336942 9.026584 4.960505 46 47 48 46 H 0.000000 47 H 4.957868 0.000000 48 H 2.479350 4.307381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761720 0.0622261 0.0595368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7014319647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.004336 0.009965 0.002571 Rot= 1.000000 -0.000416 0.000007 0.000598 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2612 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3355 1621. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74839840 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000406122 -0.000018889 0.000052983 2 9 0.000068198 -0.000292552 0.000121907 3 9 0.000075071 -0.000038867 0.000059522 4 8 0.000001413 0.000864037 0.000360957 5 7 0.000697629 0.000956827 -0.001164679 6 7 0.000375850 0.000199944 0.000250080 7 7 0.001311118 -0.001801211 -0.000875919 8 7 -0.000986309 0.000369427 0.000760897 9 7 -0.000401356 -0.000112230 0.000160425 10 6 -0.000156332 -0.000172388 0.000395990 11 6 -0.000076454 0.000684212 -0.000661436 12 6 0.000199086 0.000057730 -0.000346106 13 6 -0.000128947 0.000328223 -0.000338754 14 6 0.000123804 0.000210804 0.000085884 15 6 0.000455398 0.000234875 -0.000013567 16 6 0.000151774 0.000100854 -0.000089609 17 6 0.000330880 -0.000194441 0.000407903 18 6 -0.000359108 -0.000055690 -0.000680323 19 6 -0.000188880 -0.000024817 -0.000295786 20 6 -0.000158987 -0.000111565 0.000193808 21 6 -0.000056694 0.001413883 -0.001474166 22 6 -0.000134988 -0.000020049 0.000172597 23 6 -0.000026331 0.000083842 -0.000026202 24 6 -0.000033279 0.000098374 -0.000385606 25 6 -0.000111293 -0.001768570 0.002317732 26 6 -0.000306716 0.000151162 -0.000467278 27 6 -0.000294632 -0.000379249 0.000870252 28 6 -0.000259522 0.000144371 -0.000572688 29 6 0.000383534 -0.000104642 0.000574269 30 6 -0.000015476 -0.000040588 0.000182957 31 6 0.000856390 0.000225717 -0.000319221 32 1 -0.000488923 -0.000125707 0.000289855 33 1 0.000227084 -0.000186610 -0.000032432 34 1 0.000049974 -0.000060963 0.000051387 35 1 0.000063491 0.000100249 0.000007185 36 1 -0.000015869 0.000009780 0.000020708 37 1 0.000132211 -0.000047563 -0.000019893 38 1 -0.000541609 -0.000777621 0.000304635 39 1 0.000129337 0.000022513 0.000029820 40 1 0.000046382 0.000032142 -0.000096013 41 1 0.000022996 -0.000003383 0.000146292 42 1 -0.000221398 0.000170993 -0.000095462 43 1 -0.000174590 0.000032673 -0.000103008 44 1 -0.000044829 -0.000091077 0.000231637 45 1 -0.000034340 -0.000041911 0.000046576 46 1 -0.000296936 -0.000072264 0.000046801 47 1 0.000082542 0.000071466 -0.000201178 48 1 0.000135756 -0.000021252 0.000116265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317732 RMS 0.000476749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005361 RMS 0.000425196 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-04 DEPred=-2.79D-04 R= 4.50D-01 Trust test= 4.50D-01 RLast= 2.06D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00251 0.00320 0.00379 0.00693 0.00716 Eigenvalues --- 0.01050 0.01163 0.01269 0.01394 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01774 0.01796 Eigenvalues --- 0.01984 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02309 0.02371 0.02426 Eigenvalues --- 0.02507 0.02542 0.02573 0.03767 0.04717 Eigenvalues --- 0.04827 0.05199 0.05488 0.05604 0.05686 Eigenvalues --- 0.05843 0.06460 0.06865 0.09262 0.12630 Eigenvalues --- 0.13682 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 0.16169 0.16870 Eigenvalues --- 0.17004 0.18194 0.18614 0.21726 0.22177 Eigenvalues --- 0.22468 0.22974 0.23318 0.23625 0.23849 Eigenvalues --- 0.24043 0.24459 0.24642 0.24817 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26035 0.27248 0.27843 0.29128 0.29453 Eigenvalues --- 0.29665 0.31155 0.32357 0.33251 0.34387 Eigenvalues --- 0.34447 0.34454 0.34516 0.34720 0.34826 Eigenvalues --- 0.35315 0.35397 0.35408 0.35464 0.35478 Eigenvalues --- 0.35529 0.35610 0.35817 0.35822 0.35896 Eigenvalues --- 0.36006 0.39431 0.41051 0.41664 0.42393 Eigenvalues --- 0.42856 0.43024 0.44642 0.45478 0.45748 Eigenvalues --- 0.46715 0.46844 0.47359 0.47498 0.47698 Eigenvalues --- 0.47814 0.48123 0.48335 0.49539 0.52035 Eigenvalues --- 0.52590 0.53410 0.55564 0.56682 0.59623 Eigenvalues --- 0.61594 0.64818 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.89533786D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.26340 0.29216 0.44445 Iteration 1 RMS(Cart)= 0.04469216 RMS(Int)= 0.00019903 Iteration 2 RMS(Cart)= 0.00057859 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30341 -0.00021 0.00223 -0.00299 -0.00077 3.30265 R2 3.23293 0.00004 0.00242 -0.00278 -0.00036 3.23257 R3 2.55255 0.00018 0.00249 -0.00282 -0.00032 2.55222 R4 2.53022 -0.00008 -0.00306 0.00359 0.00053 2.53075 R5 2.65390 -0.00077 -0.00362 0.00337 -0.00025 2.65366 R6 1.84535 -0.00068 -0.00059 0.00027 -0.00032 1.84503 R7 2.55166 -0.00169 -0.00167 0.00045 -0.00122 2.55044 R8 2.73593 -0.00085 -0.00207 0.00180 -0.00027 2.73566 R9 2.53378 0.00066 0.00247 -0.00225 0.00021 2.53399 R10 2.45331 -0.00035 -0.00278 0.00304 0.00025 2.45356 R11 2.60225 -0.00090 -0.00187 0.00123 -0.00064 2.60161 R12 2.49934 0.00034 0.00080 -0.00058 0.00022 2.49955 R13 2.50197 -0.00163 -0.00404 0.00339 -0.00065 2.50132 R14 2.55688 -0.00029 -0.00163 0.00147 -0.00016 2.55672 R15 2.19725 -0.00045 -0.00081 0.00078 -0.00003 2.19722 R16 2.95115 -0.00140 -0.00075 -0.00185 -0.00261 2.94854 R17 2.92274 -0.00104 -0.00124 -0.00020 -0.00143 2.92131 R18 2.89879 -0.00032 -0.00082 0.00062 -0.00019 2.89860 R19 2.89139 -0.00024 -0.00070 0.00045 -0.00025 2.89114 R20 2.84390 -0.00045 -0.00124 0.00066 -0.00058 2.84333 R21 2.06714 0.00054 0.00168 -0.00139 0.00029 2.06743 R22 2.06532 0.00017 0.00040 -0.00021 0.00019 2.06551 R23 2.05938 0.00005 0.00042 -0.00029 0.00013 2.05951 R24 2.63614 -0.00004 -0.00096 0.00118 0.00023 2.63636 R25 2.63983 -0.00063 -0.00095 0.00047 -0.00049 2.63935 R26 2.06172 0.00007 -0.00025 0.00044 0.00019 2.06190 R27 2.06529 0.00000 0.00023 -0.00029 -0.00006 2.06523 R28 2.06533 0.00009 0.00021 -0.00012 0.00009 2.06542 R29 2.61625 0.00015 -0.00030 0.00054 0.00024 2.61649 R30 2.62845 0.00008 -0.00051 0.00069 0.00018 2.62863 R31 2.04865 0.00007 0.00030 -0.00029 0.00000 2.04866 R32 2.59380 0.00032 -0.00001 0.00037 0.00036 2.59416 R33 2.77744 -0.00021 -0.00023 -0.00006 -0.00029 2.77714 R34 2.62064 -0.00029 0.00017 -0.00054 -0.00037 2.62028 R35 2.04762 -0.00011 -0.00027 0.00016 -0.00011 2.04751 R36 2.61916 -0.00023 -0.00000 -0.00029 -0.00029 2.61887 R37 2.04902 -0.00014 -0.00022 0.00004 -0.00018 2.04884 R38 2.04319 -0.00006 0.00023 -0.00039 -0.00015 2.04303 R39 2.04265 -0.00019 -0.00046 0.00027 -0.00020 2.04245 R40 2.65123 -0.00034 -0.00167 0.00161 -0.00007 2.65116 R41 2.65161 -0.00103 -0.00175 0.00085 -0.00089 2.65071 R42 2.04393 -0.00022 -0.00040 0.00012 -0.00028 2.04365 R43 2.61590 0.00029 0.00016 0.00014 0.00030 2.61620 R44 2.05003 0.00006 0.00072 -0.00077 -0.00005 2.04997 R45 2.61714 0.00045 0.00041 0.00002 0.00043 2.61757 R46 2.04834 0.00022 0.00068 -0.00047 0.00021 2.04855 R47 2.65106 -0.00068 -0.00146 0.00094 -0.00052 2.65054 R48 2.04990 -0.00004 0.00015 -0.00024 -0.00009 2.04981 R49 2.64854 -0.00037 -0.00107 0.00084 -0.00023 2.64831 R50 2.05028 -0.00011 0.00007 -0.00026 -0.00019 2.05009 R51 2.69851 0.00049 0.00161 -0.00129 0.00033 2.69884 A1 1.56429 -0.00045 -0.00209 0.00167 -0.00042 1.56388 A2 1.87345 -0.00112 -0.00005 -0.00274 -0.00279 1.87065 A3 2.09792 -0.00151 -0.00187 0.00012 -0.00175 2.09617 A4 1.91058 0.00071 -0.00058 0.00163 0.00105 1.91162 A5 2.27375 0.00079 0.00235 -0.00177 0.00058 2.27432 A6 1.95632 -0.00011 0.00141 -0.00214 -0.00074 1.95558 A7 1.79629 -0.00178 -0.00282 -0.00026 -0.00308 1.79321 A8 1.79513 -0.00160 -0.00288 -0.00057 -0.00345 1.79168 A9 1.87526 0.00049 0.00031 -0.00122 -0.00091 1.87435 A10 1.90787 -0.00073 -0.00226 -0.00038 -0.00264 1.90522 A11 1.93114 -0.00018 0.00008 0.00027 0.00035 1.93149 A12 1.91845 -0.00024 0.00078 -0.00139 -0.00061 1.91784 A13 1.90756 -0.00016 -0.00213 0.00457 0.00244 1.90999 A14 1.92299 0.00080 0.00315 -0.00184 0.00131 1.92430 A15 1.94219 0.00033 -0.00277 0.00351 0.00075 1.94294 A16 1.97132 -0.00059 -0.00284 0.00042 -0.00241 1.96891 A17 1.85423 0.00000 0.00071 -0.00016 0.00053 1.85476 A18 1.92003 0.00009 -0.00090 0.00054 -0.00034 1.91969 A19 1.89978 0.00002 0.00447 -0.00329 0.00117 1.90096 A20 1.87260 0.00017 0.00187 -0.00142 0.00045 1.87305 A21 1.94598 -0.00162 -0.00125 -0.00123 -0.00248 1.94350 A22 1.89302 0.00029 0.00056 -0.00124 -0.00068 1.89234 A23 1.87643 0.00089 0.00278 -0.00048 0.00230 1.87873 A24 1.89691 0.00013 -0.00424 0.00356 -0.00068 1.89624 A25 1.94470 0.00054 0.00050 0.00106 0.00156 1.94626 A26 1.90585 -0.00021 0.00178 -0.00183 -0.00004 1.90580 A27 2.14746 0.00028 0.00188 -0.00186 0.00004 2.14749 A28 2.10635 -0.00036 -0.00202 0.00193 -0.00008 2.10627 A29 2.02938 0.00008 0.00011 -0.00007 0.00004 2.02943 A30 1.92530 -0.00016 -0.00517 0.00558 0.00041 1.92572 A31 1.93096 -0.00000 0.00016 -0.00008 0.00009 1.93104 A32 1.91983 0.00006 0.00131 -0.00132 -0.00001 1.91983 A33 1.89960 0.00007 0.00130 -0.00144 -0.00013 1.89947 A34 1.89655 0.00001 0.00104 -0.00146 -0.00042 1.89613 A35 1.89084 0.00003 0.00149 -0.00144 0.00005 1.89089 A36 1.98135 0.00048 0.00069 0.00015 0.00085 1.98221 A37 2.11000 -0.00026 0.00111 -0.00188 -0.00075 2.10925 A38 2.19139 -0.00022 -0.00164 0.00159 -0.00003 2.19136 A39 2.08227 0.00011 0.00005 0.00018 0.00023 2.08251 A40 2.04230 0.00001 -0.00001 -0.00006 -0.00007 2.04223 A41 2.15861 -0.00012 -0.00004 -0.00013 -0.00017 2.15844 A42 2.13407 -0.00001 -0.00040 0.00044 0.00003 2.13411 A43 2.05596 -0.00011 -0.00378 0.00433 0.00056 2.05651 A44 2.09312 0.00012 0.00419 -0.00478 -0.00060 2.09253 A45 2.00090 -0.00001 -0.00082 0.00096 0.00014 2.00104 A46 2.07839 -0.00058 -0.00310 0.00244 -0.00067 2.07772 A47 2.20389 0.00059 0.00392 -0.00339 0.00052 2.20441 A48 2.04845 0.00005 0.00090 -0.00092 -0.00002 2.04843 A49 2.11070 0.00001 0.00058 -0.00065 -0.00008 2.11062 A50 2.12404 -0.00006 -0.00148 0.00157 0.00010 2.12414 A51 2.06658 0.00010 0.00139 -0.00143 -0.00004 2.06654 A52 2.12182 -0.00003 0.00102 -0.00126 -0.00024 2.12157 A53 2.09479 -0.00007 -0.00241 0.00269 0.00028 2.09507 A54 1.92480 0.00066 0.00234 -0.00089 0.00146 1.92626 A55 2.14374 -0.00005 -0.00030 0.00031 0.00002 2.14376 A56 2.21461 -0.00061 -0.00203 0.00054 -0.00149 2.21312 A57 1.92188 0.00008 0.00081 -0.00065 0.00017 1.92205 A58 2.10785 -0.00010 0.00079 -0.00132 -0.00053 2.10732 A59 2.25344 0.00002 -0.00161 0.00197 0.00037 2.25380 A60 2.06926 -0.00002 0.00063 -0.00077 -0.00014 2.06911 A61 2.08466 0.00011 0.00133 -0.00134 -0.00001 2.08465 A62 2.12927 -0.00010 -0.00196 0.00211 0.00015 2.12943 A63 2.12288 0.00068 0.00316 -0.00227 0.00089 2.12377 A64 2.08636 -0.00049 -0.00297 0.00249 -0.00048 2.08588 A65 2.07395 -0.00019 -0.00019 -0.00022 -0.00041 2.07354 A66 1.99793 0.00201 0.00394 0.00008 0.00402 2.00196 A67 2.12466 -0.00090 -0.00124 -0.00057 -0.00181 2.12286 A68 2.16058 -0.00110 -0.00270 0.00050 -0.00221 2.15837 A69 2.10884 0.00014 0.00028 -0.00003 0.00025 2.10910 A70 2.10122 -0.00011 -0.00124 0.00120 -0.00004 2.10118 A71 2.07309 -0.00003 0.00095 -0.00116 -0.00021 2.07288 A72 2.10982 -0.00002 -0.00132 0.00150 0.00017 2.10999 A73 2.07426 -0.00021 -0.00317 0.00309 -0.00008 2.07418 A74 2.09910 0.00023 0.00449 -0.00458 -0.00009 2.09901 A75 2.09014 0.00021 0.00150 -0.00132 0.00018 2.09032 A76 2.09871 0.00013 0.00208 -0.00195 0.00013 2.09883 A77 2.09434 -0.00033 -0.00358 0.00328 -0.00030 2.09403 A78 2.08909 0.00038 0.00292 -0.00260 0.00032 2.08941 A79 2.10032 -0.00004 0.00055 -0.00062 -0.00007 2.10026 A80 2.09377 -0.00033 -0.00347 0.00322 -0.00025 2.09351 A81 2.09452 -0.00052 -0.00319 0.00268 -0.00052 2.09400 A82 2.09362 0.00021 0.00088 -0.00058 0.00030 2.09392 A83 2.09505 0.00031 0.00231 -0.00209 0.00022 2.09526 A84 3.14076 0.00005 0.00011 0.00079 0.00090 3.14166 A85 3.14140 -0.00001 -0.00029 0.00032 0.00003 3.14143 D1 0.00681 0.00000 -0.00049 0.00045 -0.00004 0.00677 D2 3.11818 0.00010 0.00654 -0.00401 0.00251 3.12069 D3 -0.00394 -0.00003 -0.00020 -0.00079 -0.00099 -0.00493 D4 3.13199 -0.00003 -0.00022 -0.00059 -0.00081 3.13119 D5 -2.79590 -0.00010 0.00610 -0.00796 -0.00186 -2.79776 D6 -0.71469 -0.00050 0.00596 -0.01055 -0.00458 -0.71928 D7 1.40608 -0.00010 0.00845 -0.01291 -0.00446 1.40161 D8 3.09857 0.00010 -0.00043 0.00186 0.00143 3.10000 D9 -0.00103 0.00018 0.00190 0.00226 0.00416 0.00313 D10 -1.00507 0.00043 -0.00033 0.00819 0.00786 -0.99721 D11 1.08297 -0.00021 -0.00595 0.01104 0.00509 1.08806 D12 -3.14144 0.00018 -0.00202 0.00796 0.00593 -3.13551 D13 2.08462 0.00030 -0.00333 0.00781 0.00448 2.08909 D14 -2.11053 -0.00034 -0.00895 0.01066 0.00171 -2.10882 D15 -0.05176 0.00005 -0.00502 0.00757 0.00255 -0.04921 D16 -0.00473 -0.00015 -0.00157 -0.00220 -0.00377 -0.00850 D17 -3.13749 -0.00015 -0.00416 0.00182 -0.00235 -3.13983 D18 -3.09874 0.00002 0.00122 -0.00182 -0.00060 -3.09934 D19 0.05168 0.00002 -0.00137 0.00220 0.00083 0.05251 D20 -0.00763 0.00003 0.00102 0.00005 0.00107 -0.00656 D21 -3.11734 -0.00007 -0.00642 0.00482 -0.00161 -3.11894 D22 0.00457 -0.00006 -0.00121 -0.00069 -0.00190 0.00267 D23 -3.13336 -0.00000 0.00034 -0.00057 -0.00021 -3.13357 D24 0.00654 -0.00015 -0.00169 -0.00166 -0.00334 0.00320 D25 -3.14100 -0.00008 -0.00175 0.00042 -0.00134 3.14085 D26 0.00811 0.00004 0.00048 0.00109 0.00156 0.00967 D27 3.14042 0.00004 0.00321 -0.00313 0.00008 3.14050 D28 -0.00929 0.00007 0.00079 0.00040 0.00120 -0.00809 D29 3.13839 -0.00001 0.00086 -0.00171 -0.00085 3.13753 D30 -0.94231 0.00000 0.02389 0.00250 0.02639 -0.91592 D31 1.22732 -0.00008 0.01844 0.00626 0.02469 1.25201 D32 -3.00759 -0.00020 0.01960 0.00465 0.02425 -2.98334 D33 -3.01673 0.00072 0.02598 0.00445 0.03043 -2.98629 D34 -0.84709 0.00064 0.02053 0.00821 0.02874 -0.81836 D35 1.20118 0.00052 0.02169 0.00660 0.02830 1.22948 D36 1.15394 -0.00001 0.02296 0.00470 0.02765 1.18159 D37 -2.95961 -0.00009 0.01751 0.00846 0.02596 -2.93365 D38 -0.91134 -0.00021 0.01867 0.00685 0.02552 -0.88582 D39 1.18753 -0.00067 -0.02125 -0.01169 -0.03294 1.15459 D40 -0.89820 -0.00012 -0.01847 -0.01169 -0.03017 -0.92836 D41 -2.99904 -0.00027 -0.01823 -0.01241 -0.03064 -3.02968 D42 -3.04138 -0.00064 -0.02176 -0.01421 -0.03596 -3.07734 D43 1.15607 -0.00009 -0.01898 -0.01422 -0.03319 1.12289 D44 -0.94476 -0.00024 -0.01873 -0.01493 -0.03366 -0.97842 D45 -0.93816 -0.00049 -0.02189 -0.01060 -0.03249 -0.97065 D46 -3.02389 0.00006 -0.01911 -0.01061 -0.02972 -3.05361 D47 1.15846 -0.00009 -0.01887 -0.01132 -0.03019 1.12826 D48 -3.08032 0.00010 -0.01349 0.01820 0.00471 -3.07560 D49 0.06123 0.00024 -0.00629 0.01175 0.00546 0.06669 D50 1.14127 -0.00030 -0.01261 0.01672 0.00412 1.14538 D51 -2.00038 -0.00016 -0.00541 0.01028 0.00487 -1.99551 D52 -0.96849 -0.00040 -0.01419 0.01668 0.00249 -0.96600 D53 2.17305 -0.00027 -0.00699 0.01024 0.00324 2.17630 D54 1.12979 -0.00023 -0.00355 -0.00128 -0.00484 1.12496 D55 -0.97308 -0.00022 -0.00191 -0.00308 -0.00499 -0.97807 D56 -3.06148 -0.00029 -0.00471 -0.00040 -0.00511 -3.06658 D57 -1.06853 0.00023 0.00279 -0.00479 -0.00200 -1.07053 D58 3.11179 0.00025 0.00444 -0.00660 -0.00216 3.10963 D59 1.02338 0.00018 0.00164 -0.00391 -0.00227 1.02111 D60 -3.11574 -0.00003 -0.00159 -0.00145 -0.00304 -3.11877 D61 1.06458 -0.00002 0.00006 -0.00325 -0.00319 1.06138 D62 -1.02382 -0.00009 -0.00274 -0.00057 -0.00331 -1.02713 D63 1.93526 -0.00020 -0.00035 -0.00427 -0.00462 1.93064 D64 -1.24040 -0.00008 0.00759 -0.00933 -0.00173 -1.24213 D65 -2.16621 -0.00014 -0.00675 0.00107 -0.00568 -2.17189 D66 0.94131 -0.00002 0.00120 -0.00399 -0.00279 0.93852 D67 -0.10217 0.00003 -0.00080 -0.00340 -0.00420 -0.10637 D68 3.00536 0.00015 0.00715 -0.00847 -0.00131 3.00404 D69 0.00066 -0.00009 0.00087 -0.00056 0.00030 0.00096 D70 3.13968 0.00007 0.00425 -0.00384 0.00040 3.14008 D71 -3.14089 -0.00022 -0.00604 0.00562 -0.00042 -3.14131 D72 -0.00186 -0.00006 -0.00266 0.00234 -0.00032 -0.00219 D73 -3.14089 -0.00004 -0.00399 0.00394 -0.00006 -3.14095 D74 0.00899 -0.00007 -0.00457 0.00528 0.00071 0.00970 D75 0.00066 0.00008 0.00273 -0.00209 0.00064 0.00130 D76 -3.13265 0.00005 0.00215 -0.00074 0.00141 -3.13124 D77 3.14062 0.00016 0.00403 -0.00412 -0.00009 3.14053 D78 0.00012 0.00012 0.00316 -0.00328 -0.00013 -0.00001 D79 0.00154 -0.00000 0.00072 -0.00091 -0.00019 0.00135 D80 -3.13896 -0.00003 -0.00015 -0.00007 -0.00023 -3.13919 D81 0.00077 -0.00004 -0.00090 0.00047 -0.00043 0.00034 D82 -3.13993 -0.00003 -0.00143 0.00153 0.00010 -3.13983 D83 3.13391 -0.00001 -0.00034 -0.00087 -0.00122 3.13269 D84 -0.00680 -0.00000 -0.00087 0.00020 -0.00068 -0.00748 D85 0.00064 0.00006 0.00083 0.00100 0.00183 0.00246 D86 -3.13469 0.00006 0.00084 0.00079 0.00163 -3.13307 D87 3.13826 -0.00001 -0.00089 0.00088 -0.00001 3.13825 D88 0.00293 -0.00000 -0.00088 0.00067 -0.00020 0.00272 D89 -3.02725 -0.00006 0.00185 -0.00462 -0.00277 -3.03002 D90 0.11481 -0.00006 0.00236 -0.00533 -0.00296 0.11185 D91 0.11847 0.00000 0.00363 -0.00450 -0.00087 0.11761 D92 -3.02265 -0.00000 0.00414 -0.00520 -0.00106 -3.02371 D93 -3.14112 -0.00002 -0.00045 0.00000 -0.00045 -3.14157 D94 0.00003 0.00005 0.00130 -0.00088 0.00042 0.00044 D95 -0.00063 0.00001 0.00043 -0.00084 -0.00041 -0.00104 D96 3.14052 0.00008 0.00218 -0.00173 0.00045 3.14097 D97 3.14001 0.00004 0.00055 0.00020 0.00075 3.14076 D98 -0.00113 -0.00003 -0.00122 0.00110 -0.00012 -0.00125 D99 -0.00245 0.00003 0.00107 -0.00085 0.00022 -0.00223 D100 3.13959 -0.00004 -0.00069 0.00005 -0.00065 3.13894 D101 -3.13590 -0.00000 0.00089 -0.00109 -0.00020 -3.13611 D102 0.01364 0.00001 0.00209 -0.00228 -0.00020 0.01344 D103 0.00523 0.00000 0.00038 -0.00039 -0.00001 0.00522 D104 -3.12842 0.00001 0.00158 -0.00159 -0.00001 -3.12842 D105 3.13726 -0.00000 -0.00118 0.00131 0.00013 3.13738 D106 -0.00235 -0.00001 -0.00125 0.00139 0.00014 -0.00222 D107 -0.00388 -0.00001 -0.00069 0.00063 -0.00006 -0.00394 D108 3.13969 -0.00001 -0.00076 0.00071 -0.00005 3.13964 D109 -0.00301 0.00000 0.00021 -0.00015 0.00006 -0.00295 D110 -3.14058 0.00001 0.00048 -0.00038 0.00010 -3.14048 D111 3.13076 -0.00001 -0.00098 0.00104 0.00005 3.13081 D112 -0.00681 -0.00000 -0.00072 0.00081 0.00009 -0.00671 D113 0.00035 0.00001 0.00041 -0.00032 0.00009 0.00043 D114 -3.13954 -0.00000 0.00007 -0.00016 -0.00009 -3.13963 D115 3.13993 0.00001 0.00047 -0.00039 0.00008 3.14000 D116 0.00004 -0.00000 0.00013 -0.00023 -0.00010 -0.00005 D117 -0.00062 -0.00001 -0.00049 0.00046 -0.00003 -0.00065 D118 -3.14086 0.00001 -0.00012 0.00033 0.00021 -3.14065 D119 3.13696 -0.00001 -0.00075 0.00067 -0.00007 3.13689 D120 -0.00328 0.00000 -0.00037 0.00054 0.00017 -0.00311 D121 0.00194 -0.00000 0.00019 -0.00023 -0.00004 0.00190 D122 -3.14101 -0.00001 -0.00019 -0.00009 -0.00028 -3.14129 D123 -3.14135 0.00001 0.00052 -0.00039 0.00013 -3.14122 D124 -0.00111 -0.00000 0.00014 -0.00025 -0.00011 -0.00122 Item Value Threshold Converged? Maximum Force 0.002005 0.000002 NO RMS Force 0.000425 0.000001 NO Maximum Displacement 0.239286 0.000006 NO RMS Displacement 0.044746 0.000004 NO Predicted change in Energy=-9.517311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750013 -1.715298 2.564304 2 9 0 -3.570315 -1.078437 1.753941 3 9 0 -7.012980 -1.093883 -1.409288 4 8 0 -0.872249 0.271153 -1.263964 5 7 0 -2.111338 2.032872 0.714193 6 7 0 1.545720 -1.023030 0.231354 7 7 0 -1.787111 2.732154 -0.393684 8 7 0 -3.482631 3.737227 0.697597 9 7 0 8.641472 0.973001 -1.654841 10 6 0 -1.556914 -0.220335 -0.140753 11 6 0 -0.887338 -1.571738 0.259149 12 6 0 -1.425543 0.794657 1.017826 13 6 0 -3.035407 -0.461226 -0.470595 14 6 0 -0.802784 -2.525286 -0.934275 15 6 0 0.475846 -1.389251 0.869331 16 6 0 -3.969001 -0.875892 0.479544 17 6 0 -3.516354 -0.270745 -1.767950 18 6 0 2.647037 -0.971965 1.055874 19 6 0 -5.306469 -1.095488 0.196638 20 6 0 -4.850135 -0.478647 -2.103678 21 6 0 -3.124946 2.640940 1.347400 22 6 0 2.400746 -1.314849 2.362117 23 6 0 -5.724064 -0.888486 -1.109271 24 6 0 3.941667 -0.563979 0.492659 25 6 0 -2.639173 3.743306 -0.360247 26 6 0 5.123434 -0.618826 1.246738 27 6 0 4.005688 -0.106601 -0.831828 28 6 0 6.332805 -0.224016 0.700659 29 6 0 5.209869 0.289775 -1.389942 30 6 0 6.382229 0.233972 -0.624143 31 6 0 7.627617 0.641255 -1.192281 32 1 0 -1.529686 -2.017433 1.024437 33 1 0 -0.365980 1.015158 1.170804 34 1 0 -1.847005 0.401895 1.942961 35 1 0 -0.147768 -2.113009 -1.703369 36 1 0 -1.793029 -2.690917 -1.365963 37 1 0 -0.401434 -3.490162 -0.614077 38 1 0 -1.061956 1.227144 -1.321844 39 1 0 -2.810142 0.042030 -2.528682 40 1 0 -5.994134 -1.415415 0.970413 41 1 0 -5.210665 -0.328773 -3.115137 42 1 0 -3.554945 2.262037 2.264116 43 1 0 3.083819 -1.348088 3.199059 44 1 0 -2.643136 4.507192 -1.125756 45 1 0 5.105504 -0.979876 2.269534 46 1 0 3.093185 -0.065711 -1.415632 47 1 0 7.240909 -0.271351 1.292017 48 1 0 5.248672 0.643760 -2.414691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441566 0.000000 3 F 8.742977 4.675276 0.000000 4 O 4.607966 4.267166 6.292299 0.000000 5 N 5.065473 3.590256 6.189658 2.924397 0.000000 6 N 2.560281 5.338085 8.714819 3.123693 4.790171 7 N 5.913250 4.723634 6.555892 2.766024 1.349633 8 N 7.150517 4.930940 6.343655 4.761879 2.187589 9 N 9.343622 12.843517 15.792219 9.547579 11.061581 10 C 3.856703 2.894821 5.669297 1.404254 2.472906 11 C 2.831125 3.110645 6.366751 2.390888 3.833856 12 C 3.663947 2.941155 6.377846 2.405568 1.447648 13 C 5.011259 2.369734 4.135515 2.417658 2.911727 14 C 3.912457 4.120571 6.390703 2.816663 5.020614 15 C 1.747686 4.153379 7.833381 3.020802 4.292844 16 C 5.226846 1.350578 3.589013 3.734355 3.459318 17 C 6.249564 3.613723 3.610068 2.745715 3.666300 18 C 2.535075 6.257324 9.970347 4.394583 5.638078 19 C 6.532303 2.332320 2.343327 4.864502 4.501485 20 C 7.394662 4.108395 2.353421 4.134114 4.663597 21 C 5.955919 3.767943 6.055166 4.184466 1.340932 22 C 1.710602 6.006608 10.143499 5.135792 5.855066 23 C 7.489488 3.587854 1.339218 4.990872 4.991106 24 C 3.975412 7.634486 11.131150 5.192009 6.590264 25 C 7.059457 5.346590 6.605232 3.999322 2.087730 26 C 4.697345 8.720652 12.432728 6.560785 7.723797 27 C 4.972025 8.063900 11.077871 4.911588 6.662246 28 C 6.071628 9.995560 13.539517 7.484499 8.740553 29 C 6.288617 9.425902 12.300932 6.083451 7.814463 30 C 6.759269 10.316532 13.483741 7.282733 8.784524 31 C 8.183319 11.706034 14.744656 8.508221 10.020902 32 H 2.767581 2.361791 6.069800 3.302518 4.103601 33 H 3.262311 3.871815 7.435560 2.595755 2.071355 34 H 3.407796 2.279673 6.337367 3.354342 2.059084 35 H 4.379181 4.973646 6.946671 2.530252 5.185416 36 H 4.781830 3.936069 5.458963 3.103563 5.171320 37 H 3.818125 4.633113 7.077221 3.845973 5.932282 38 H 5.200321 4.589991 6.388231 0.976349 2.428136 39 H 6.457663 4.491566 4.495241 2.325390 3.868852 40 H 6.936420 2.569507 2.608526 5.837008 5.199273 41 H 8.349142 5.192366 2.596855 4.754851 5.463238 42 H 5.868728 3.379243 6.059217 4.858789 2.130441 43 H 2.446305 6.814585 11.101659 6.179886 6.677957 44 H 7.990580 6.352288 7.109709 4.593383 3.128974 45 H 4.426967 8.691685 12.665085 7.055792 7.973615 46 H 4.904231 7.448089 10.158334 3.982605 6.002271 47 H 6.770187 10.851144 14.530897 8.523537 9.649241 48 H 7.112910 9.905452 12.424908 6.239285 8.117222 6 7 8 9 10 6 N 0.000000 7 N 5.059629 0.000000 8 N 6.939866 2.252966 0.000000 9 N 7.608651 10.650845 12.655781 0.000000 10 C 3.226316 2.972231 4.480348 10.378997 0.000000 11 C 2.494318 4.445140 5.925613 10.046755 1.560302 12 C 3.570844 2.424250 3.604563 10.417282 1.545889 13 C 4.668520 3.429553 4.380833 11.824084 1.533873 14 C 3.021744 5.376041 7.004546 10.097089 2.551703 15 C 1.298369 4.868487 6.479183 8.867307 2.553183 16 C 5.522263 4.305945 4.643810 12.922772 2.575401 17 C 5.494337 3.727773 4.705731 12.221802 2.547493 18 C 1.376713 5.956794 7.738067 6.860329 4.435095 19 C 6.852660 5.233088 5.189652 14.221522 3.865086 20 C 6.830497 4.755569 5.243167 13.576900 3.842539 21 C 6.040311 2.197611 1.323642 12.257409 3.586115 22 C 2.314385 6.442890 7.931471 7.766393 4.808886 23 C 7.393587 5.396359 5.448487 14.495910 4.330080 24 C 2.453481 6.668508 8.582691 5.390940 5.545601 25 C 6.370344 1.322707 1.352958 11.687750 4.114598 26 C 3.740913 7.853388 9.661321 4.830079 6.834543 27 C 2.832250 6.465835 8.555061 4.830465 5.606519 28 C 4.875947 8.710314 10.584623 3.508728 7.934460 29 C 4.216402 7.477665 9.581352 3.508970 6.900002 30 C 5.069887 8.545885 10.551552 2.590884 7.966809 31 C 6.464214 9.677124 11.687356 1.162721 9.284592 32 H 3.328053 4.963458 6.085797 10.934975 2.141954 33 H 2.948113 2.723108 4.164985 9.440351 2.159849 34 H 4.058397 3.300546 3.917989 11.103085 2.193897 35 H 2.792689 5.279993 7.149210 9.315394 2.830137 36 H 4.059620 5.509543 6.959459 11.062846 2.767791 37 H 3.254673 6.378549 7.965514 10.137907 3.500133 38 H 3.778317 1.911122 4.029681 9.712466 1.932655 39 H 5.265518 3.583514 4.951323 11.522577 2.709543 40 H 7.586143 6.063178 5.738623 15.059796 4.727772 41 H 7.571640 5.338192 5.835701 13.989595 4.712602 42 H 6.398482 3.226476 2.152997 12.875264 3.992204 43 H 3.358375 7.299462 8.673869 7.735329 5.827741 44 H 7.069060 2.102252 2.149933 11.836926 4.949709 45 H 4.102207 8.269223 9.923614 5.631831 7.125601 46 H 2.454317 5.717492 7.884760 5.649747 4.824172 47 H 5.841679 9.662701 11.463697 3.491985 8.913872 48 H 4.846813 7.612365 9.771977 3.492401 7.227271 11 12 13 14 15 11 C 0.000000 12 C 2.542652 0.000000 13 C 2.525859 2.526718 0.000000 14 C 1.529923 3.901353 3.075703 0.000000 15 C 1.504625 2.899446 3.871115 2.485653 0.000000 16 C 3.166926 3.090252 1.395102 3.839833 4.491340 17 C 3.565590 3.642406 1.396683 3.625111 4.913651 18 C 3.672371 4.439404 5.906025 4.274900 2.218783 19 C 4.445159 4.394154 2.450553 4.858649 5.828720 20 C 4.741472 4.805510 2.441414 4.683726 6.167176 21 C 4.892630 2.530879 3.596742 6.106420 5.425559 22 C 3.911517 4.571392 6.189079 4.753311 2.437044 23 C 5.072802 5.082794 2.796307 5.189290 6.527213 24 C 4.938562 5.561352 7.044003 5.328479 3.582579 25 C 5.630477 3.473689 4.224603 6.557216 6.128486 26 C 6.165449 6.703689 8.339111 6.596323 4.726105 27 C 5.222888 5.807905 7.059268 5.383487 4.122974 28 C 7.358108 7.831364 9.444125 7.673688 5.974127 29 C 6.584882 7.076790 8.330293 6.654637 5.507669 30 C 7.542374 7.998233 9.444509 7.702863 6.304814 31 C 8.916751 9.320291 10.744132 9.009174 7.714987 32 H 1.094039 2.814025 2.631368 2.150083 2.107327 33 H 2.791946 1.093022 3.464065 4.142089 2.565295 34 H 2.766118 1.089846 2.825337 4.235242 3.123543 35 H 2.165968 4.182360 3.547756 1.091111 2.744359 36 H 2.171135 4.238717 2.704941 1.092874 3.440737 37 H 2.163094 4.698040 4.016572 1.092975 2.717342 38 H 3.219280 2.406927 2.733080 3.781284 3.743208 39 H 3.751456 3.880887 2.130665 3.628048 4.938904 40 H 5.158458 5.075301 3.426521 5.640014 6.470822 41 H 5.623337 5.715822 3.426790 5.386115 7.024030 42 H 5.082701 2.870678 3.894192 6.381423 5.614678 43 H 4.946027 5.448255 7.190119 5.794475 3.497263 44 H 6.477204 4.456500 5.026757 7.271816 6.962503 45 H 6.348709 6.882610 8.605332 6.896416 4.854059 46 H 4.573573 5.203927 6.213627 4.632471 3.717966 47 H 8.296158 8.736072 10.428113 8.645092 6.869821 48 H 7.050423 7.506670 8.580587 6.989607 6.139854 16 17 18 19 20 16 C 0.000000 17 C 2.371144 0.000000 18 C 6.641788 6.815650 0.000000 19 C 1.384586 2.782862 8.000738 0.000000 20 C 2.758122 1.391010 8.150688 2.424910 0.000000 21 C 3.719369 4.282115 6.815707 4.477074 4.961656 22 C 6.656609 7.291069 1.372771 8.008657 8.556742 23 C 2.367433 2.385256 8.646973 1.386590 1.385845 24 C 7.916826 7.798616 1.469602 9.268125 9.167553 25 C 4.879619 4.343234 7.223794 5.553245 5.074721 26 C 9.128365 9.157262 2.508721 10.493465 10.522216 27 C 8.118323 7.581845 2.481573 9.420823 8.954419 28 C 10.324778 10.153923 3.777630 11.682731 11.532012 29 C 9.439566 8.752373 3.760600 10.725183 10.114523 30 C 10.468901 9.977223 4.269473 11.792659 11.351778 31 C 11.814325 11.196036 5.697618 13.123870 12.561016 32 H 2.747778 3.846452 4.305695 3.974836 4.814390 33 H 4.127429 4.496074 3.611113 5.460061 5.749899 34 H 2.877011 4.124322 4.782345 4.154479 5.115607 35 H 4.571366 3.839984 4.089785 5.590847 4.994361 36 H 3.381578 2.998112 5.341749 4.163097 3.845031 37 H 4.556089 4.625883 4.292229 5.518251 5.574861 38 H 4.014806 2.909768 4.924048 5.071124 4.227444 39 H 3.351859 1.084102 6.607422 3.866906 2.147860 40 H 2.152487 3.866302 8.652964 1.083496 3.411203 41 H 3.842239 2.165403 8.919333 3.400718 1.084201 42 H 3.633557 4.761726 7.098112 4.314543 5.316624 43 H 7.573704 8.330314 2.219345 8.914890 9.582410 44 H 5.771697 4.899347 7.922537 6.342877 5.539473 45 H 9.249947 9.546758 2.741732 10.616941 10.885355 46 H 7.356803 6.622097 2.669959 8.614757 7.983749 47 H 11.255562 11.184012 4.652987 12.622035 12.560536 48 H 9.780155 8.836304 4.628595 11.011586 10.165748 21 22 23 24 25 21 C 0.000000 22 C 6.871040 0.000000 23 C 5.024687 8.845612 0.000000 24 C 7.806350 2.536358 9.802950 0.000000 25 C 2.089795 7.641792 5.615255 7.911233 0.000000 26 C 8.869723 3.023500 11.103680 1.402932 9.048130 27 C 7.946317 3.773192 9.765059 1.402697 7.694046 28 C 9.903298 4.405842 12.210055 2.424125 9.867196 29 C 9.082409 4.954184 11.000816 2.425164 8.636817 30 C 10.003342 5.212370 12.167892 2.800057 9.683530 31 C 11.227926 6.616666 13.439285 4.228220 10.757415 32 H 4.934531 4.210856 4.839425 5.686037 6.027804 33 H 3.207218 3.808272 6.126309 4.637820 3.867081 34 H 2.645968 4.600684 5.100273 6.045247 4.134891 35 H 6.385202 4.864171 5.739990 4.893415 6.504421 36 H 6.129032 5.777533 4.332168 6.392580 6.567089 37 H 6.989658 4.630543 5.945109 5.352563 7.575946 38 H 3.657814 5.658940 5.124092 5.615763 3.121435 39 H 4.677333 7.274228 3.372170 7.421770 4.293109 40 H 4.982807 8.510051 2.162331 9.983653 6.295937 41 H 5.751839 9.429010 2.144844 9.840563 5.548317 42 H 1.081127 6.947948 5.100060 8.205097 3.149615 43 H 7.608531 1.080817 9.815892 2.945392 8.446513 44 H 3.135528 8.455895 6.213350 8.467330 1.081453 45 H 9.038858 2.726993 11.344788 2.164433 9.444798 46 H 7.322940 4.038712 8.860852 2.147037 6.962929 47 H 10.767333 5.065686 13.199908 3.407287 10.791824 48 H 9.394655 5.896162 11.155843 3.408751 8.720437 26 27 28 29 30 26 C 0.000000 27 C 2.414988 0.000000 28 C 1.384433 2.788866 0.000000 29 C 2.790181 1.385156 2.428081 0.000000 30 C 2.410814 2.409787 1.402603 1.401424 0.000000 31 C 3.715851 3.715856 2.451214 2.451145 1.428163 32 H 6.802171 6.143074 8.070932 7.521571 8.389579 33 H 5.727943 4.937646 6.828639 6.178486 7.026408 34 H 7.079098 6.497078 8.297251 7.805144 8.621978 35 H 6.222644 4.694300 7.165576 5.880126 7.022387 36 H 7.678362 6.370958 8.739892 7.610892 8.714363 37 H 6.498567 5.560451 7.599093 6.810037 7.738692 38 H 6.947249 5.263080 7.802492 6.341852 7.542484 39 H 8.810911 7.025449 9.700150 8.104238 9.389558 40 H 11.149495 10.244876 12.387317 11.576209 12.587194 41 H 11.220681 9.497579 12.158247 10.580473 11.870843 42 H 9.200473 8.506379 10.314672 9.698656 10.545260 43 H 2.916062 4.317312 4.249877 5.316166 5.291437 44 H 9.603353 8.098169 10.309590 8.917740 9.998462 45 H 1.084800 3.404504 2.130484 3.874877 3.387746 46 H 3.393532 1.084048 3.872839 2.146481 3.396185 47 H 2.146273 3.873567 1.084711 3.410703 2.159712 48 H 3.875031 2.147908 3.410833 1.084860 2.158458 31 32 33 34 35 31 C 0.000000 32 H 9.789722 0.000000 33 H 8.343953 3.251499 0.000000 34 H 9.982760 2.607206 1.779256 0.000000 35 H 8.264611 3.059372 4.253694 4.744246 0.000000 36 H 9.994104 2.497387 4.712393 4.529611 1.776149 37 H 9.048126 2.475199 4.846129 4.876087 1.774107 38 H 8.710266 4.031263 2.596655 3.457786 3.483951 39 H 10.540012 4.301815 4.539505 4.588325 3.523289 40 H 13.944864 4.505179 6.133837 4.631106 6.466509 41 H 13.017673 5.791135 6.606543 6.118205 5.550631 42 H 11.816230 4.894113 3.594376 2.545649 6.818418 43 H 6.624761 5.144067 4.647565 5.380822 5.921323 44 H 10.974437 6.959441 4.759614 5.186936 7.098419 45 H 4.579660 6.830266 5.926593 7.096007 6.683175 46 H 4.594645 5.579793 4.452387 5.992017 3.844216 47 H 2.674721 8.946717 7.715864 9.136037 8.182701 48 H 2.674635 8.053303 6.672183 8.330442 6.101419 36 37 38 39 40 36 H 0.000000 37 H 1.772191 0.000000 38 H 3.985927 4.815620 0.000000 39 H 3.139337 4.684438 2.432510 0.000000 40 H 4.973413 6.171991 6.046811 4.950314 0.000000 41 H 4.507723 6.275219 4.780016 2.498786 4.299574 42 H 6.388550 7.163548 4.488330 5.334236 4.598583 43 H 6.813682 5.592448 6.652656 8.335360 9.347760 44 H 7.252114 8.321340 3.646546 4.683350 7.120419 45 H 7.983374 6.703962 7.470375 9.312605 11.183889 46 H 5.547005 4.957995 4.352639 6.008307 9.491800 47 H 9.722716 8.508781 8.832629 10.757304 13.288291 48 H 7.861645 7.228777 6.431072 8.082051 11.920562 41 42 43 44 45 41 H 0.000000 42 H 6.195972 0.000000 43 H 10.474089 7.614480 0.000000 44 H 5.825495 4.166934 9.262091 0.000000 45 H 11.655125 9.247346 2.255396 10.083517 0.000000 46 H 8.480061 7.947112 4.789567 7.341720 4.297158 47 H 13.208633 11.131644 4.698678 11.241639 2.453060 48 H 10.527781 10.100184 6.337842 8.880771 4.959703 46 47 48 46 H 0.000000 47 H 4.957547 0.000000 48 H 2.479434 4.306521 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2763299 0.0625989 0.0596215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2182871327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.001218 -0.000954 0.004464 Rot= 1.000000 -0.000068 -0.000175 -0.000020 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1310 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3134 1942. Error on total polarization charges = 0.00935 SCF Done: E(RPBE1PBE) = -1793.74846051 A.U. after 10 cycles NFock= 10 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 -0.000327615 -0.000047207 0.000018334 2 9 0.000115291 -0.000491760 0.000134608 3 9 0.000259248 0.000025859 0.000102403 4 8 -0.000046394 -0.000891447 0.000306939 5 7 -0.000025420 -0.000484535 -0.000187011 6 7 0.000015396 -0.000067857 0.000339821 7 7 -0.000072707 0.000191975 0.000300056 8 7 0.000127463 -0.000132934 -0.000035684 9 7 -0.000370080 -0.000114880 0.000186227 10 6 0.000125501 0.000161439 -0.000234078 11 6 0.000001767 0.000230246 -0.000374603 12 6 0.000325051 0.000257109 -0.000072803 13 6 0.000043497 0.000222836 -0.000182860 14 6 -0.000025314 0.000125371 0.000020046 15 6 0.000474828 -0.000164822 -0.000074846 16 6 -0.000031140 0.000132316 -0.000182258 17 6 0.000160912 -0.000231906 0.000149691 18 6 -0.000162772 0.000166902 -0.000290789 19 6 0.000007673 0.000022387 -0.000115186 20 6 -0.000026312 -0.000090097 0.000171530 21 6 0.000258067 0.000821268 -0.000542204 22 6 0.000064847 -0.000051429 0.000047762 23 6 -0.000337878 -0.000015971 -0.000179883 24 6 0.000118929 0.000040083 -0.000178928 25 6 -0.000582991 -0.000159124 0.000528750 26 6 -0.000170655 0.000147386 -0.000391507 27 6 -0.000165365 -0.000187323 0.000375672 28 6 -0.000339605 0.000049854 -0.000327825 29 6 0.000202896 -0.000129222 0.000535282 30 6 0.000023911 -0.000008707 0.000062331 31 6 0.000691251 0.000211188 -0.000317696 32 1 -0.000275460 -0.000171321 0.000311648 33 1 0.000013110 0.000022306 -0.000119305 34 1 0.000059509 0.000026886 -0.000076173 35 1 -0.000036532 0.000114512 0.000174497 36 1 -0.000146382 0.000053724 -0.000021553 37 1 0.000019685 -0.000047565 0.000029047 38 1 0.000097585 0.000340567 -0.000054873 39 1 0.000188794 0.000083818 0.000086315 40 1 0.000014066 0.000025142 -0.000065952 41 1 -0.000020769 -0.000002092 0.000093905 42 1 -0.000104130 0.000059658 0.000022263 43 1 -0.000051691 0.000008507 -0.000101639 44 1 -0.000040087 0.000009519 0.000072754 45 1 -0.000043006 -0.000056924 0.000087234 46 1 -0.000204016 -0.000064700 0.000066828 47 1 0.000087568 0.000057508 -0.000138249 48 1 0.000109470 0.000003456 0.000041960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891447 RMS 0.000226558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753668 RMS 0.000201004 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= -6.21D-05 DEPred=-9.52D-05 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.5227D-01 3.8639D-01 Trust test= 6.53D-01 RLast= 1.29D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00374 0.00635 0.00695 0.00754 Eigenvalues --- 0.00974 0.01161 0.01271 0.01471 0.01694 Eigenvalues --- 0.01697 0.01697 0.01717 0.01794 0.01828 Eigenvalues --- 0.01985 0.02070 0.02076 0.02138 0.02145 Eigenvalues --- 0.02159 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02241 0.02268 Eigenvalues --- 0.02270 0.02281 0.02300 0.02368 0.02499 Eigenvalues --- 0.02533 0.02572 0.02743 0.03781 0.04710 Eigenvalues --- 0.04839 0.05117 0.05515 0.05613 0.05687 Eigenvalues --- 0.05845 0.06459 0.07401 0.09213 0.12779 Eigenvalues --- 0.13955 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16058 0.16156 0.16976 Eigenvalues --- 0.17155 0.18434 0.19143 0.21528 0.22106 Eigenvalues --- 0.22473 0.22965 0.23284 0.23624 0.23873 Eigenvalues --- 0.24113 0.24330 0.24662 0.24829 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25372 Eigenvalues --- 0.25983 0.27277 0.27614 0.29221 0.29533 Eigenvalues --- 0.29613 0.31110 0.32144 0.33302 0.34401 Eigenvalues --- 0.34444 0.34461 0.34501 0.34720 0.34881 Eigenvalues --- 0.35319 0.35392 0.35407 0.35458 0.35485 Eigenvalues --- 0.35522 0.35608 0.35805 0.35822 0.35872 Eigenvalues --- 0.35963 0.39784 0.41138 0.41679 0.42382 Eigenvalues --- 0.42891 0.42976 0.44720 0.45489 0.45924 Eigenvalues --- 0.46691 0.46757 0.47366 0.47613 0.47667 Eigenvalues --- 0.47938 0.48130 0.48341 0.49502 0.51873 Eigenvalues --- 0.52878 0.53359 0.55495 0.56872 0.59416 Eigenvalues --- 0.61560 0.64677 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.60768773D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40244 0.22719 0.11533 0.25504 Iteration 1 RMS(Cart)= 0.02026769 RMS(Int)= 0.00013019 Iteration 2 RMS(Cart)= 0.00025490 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30265 -0.00009 0.00165 -0.00256 -0.00090 3.30174 R2 3.23257 0.00021 0.00152 -0.00182 -0.00030 3.23227 R3 2.55222 0.00023 0.00154 -0.00193 -0.00040 2.55183 R4 2.53075 -0.00028 -0.00197 0.00255 0.00059 2.53134 R5 2.65366 -0.00037 -0.00182 0.00189 0.00007 2.65373 R6 1.84503 0.00032 -0.00011 0.00027 0.00016 1.84519 R7 2.55044 -0.00020 -0.00019 -0.00039 -0.00059 2.54985 R8 2.73566 0.00045 -0.00091 0.00156 0.00065 2.73631 R9 2.53399 0.00027 0.00122 -0.00126 -0.00004 2.53396 R10 2.45356 -0.00039 -0.00165 0.00198 0.00033 2.45389 R11 2.60161 -0.00046 -0.00065 0.00017 -0.00047 2.60114 R12 2.49955 0.00025 0.00031 -0.00013 0.00019 2.49974 R13 2.50132 -0.00051 -0.00181 0.00168 -0.00013 2.50119 R14 2.55672 -0.00065 -0.00081 0.00045 -0.00036 2.55636 R15 2.19722 -0.00043 -0.00042 0.00039 -0.00003 2.19719 R16 2.94854 -0.00027 0.00111 -0.00293 -0.00183 2.94672 R17 2.92131 0.00030 0.00019 -0.00041 -0.00022 2.92109 R18 2.89860 -0.00031 -0.00031 -0.00008 -0.00038 2.89822 R19 2.89114 -0.00033 -0.00023 -0.00024 -0.00047 2.89067 R20 2.84333 -0.00008 -0.00035 0.00008 -0.00027 2.84306 R21 2.06743 0.00045 0.00072 -0.00031 0.00041 2.06784 R22 2.06551 0.00000 0.00011 -0.00005 0.00006 2.06557 R23 2.05951 -0.00010 0.00017 -0.00025 -0.00008 2.05943 R24 2.63636 -0.00001 -0.00064 0.00092 0.00028 2.63664 R25 2.63935 -0.00041 -0.00023 -0.00026 -0.00049 2.63886 R26 2.06190 -0.00010 -0.00024 0.00028 0.00004 2.06194 R27 2.06523 0.00013 0.00016 -0.00008 0.00008 2.06531 R28 2.06542 0.00006 0.00006 0.00003 0.00009 2.06551 R29 2.61649 0.00005 -0.00030 0.00054 0.00023 2.61672 R30 2.62863 0.00005 -0.00038 0.00060 0.00022 2.62885 R31 2.04866 0.00009 0.00015 -0.00010 0.00005 2.04870 R32 2.59416 0.00009 -0.00021 0.00052 0.00030 2.59446 R33 2.77714 -0.00007 0.00004 -0.00026 -0.00022 2.77692 R34 2.62028 -0.00009 0.00030 -0.00062 -0.00032 2.61996 R35 2.04751 -0.00006 -0.00008 -0.00001 -0.00009 2.04742 R36 2.61887 -0.00014 0.00016 -0.00045 -0.00029 2.61858 R37 2.04884 -0.00008 -0.00002 -0.00014 -0.00016 2.04868 R38 2.04303 0.00004 0.00021 -0.00030 -0.00009 2.04294 R39 2.04245 -0.00011 -0.00014 -0.00003 -0.00017 2.04228 R40 2.65116 -0.00029 -0.00087 0.00082 -0.00004 2.65111 R41 2.65071 -0.00058 -0.00043 -0.00034 -0.00077 2.64994 R42 2.04365 -0.00004 -0.00005 -0.00010 -0.00016 2.04349 R43 2.61620 0.00010 -0.00009 0.00033 0.00024 2.61644 R44 2.04997 0.00010 0.00042 -0.00045 -0.00003 2.04995 R45 2.61757 0.00025 -0.00003 0.00042 0.00040 2.61796 R46 2.04855 0.00013 0.00025 -0.00008 0.00017 2.04872 R47 2.65054 -0.00041 -0.00049 0.00004 -0.00045 2.65009 R48 2.04981 -0.00000 0.00013 -0.00022 -0.00008 2.04972 R49 2.64831 -0.00027 -0.00045 0.00024 -0.00020 2.64810 R50 2.05009 -0.00004 0.00015 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Maximum Force 0.000754 0.000002 NO RMS Force 0.000201 0.000001 NO Maximum Displacement 0.140241 0.000006 NO RMS Displacement 0.020232 0.000004 NO Predicted change in Energy=-4.330280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744824 -1.704087 2.564722 2 9 0 -3.551090 -1.115088 1.743374 3 9 0 -7.013780 -1.081488 -1.397593 4 8 0 -0.868378 0.263742 -1.277472 5 7 0 -2.116368 2.033123 0.705933 6 7 0 1.548363 -1.023703 0.230704 7 7 0 -1.825122 2.728324 -0.413238 8 7 0 -3.506895 3.723181 0.711231 9 7 0 8.650169 0.955817 -1.648116 10 6 0 -1.551601 -0.217797 -0.149039 11 6 0 -0.885604 -1.568504 0.255394 12 6 0 -1.410786 0.803909 1.002351 13 6 0 -3.031813 -0.455132 -0.472754 14 6 0 -0.799780 -2.524766 -0.935448 15 6 0 0.476458 -1.386158 0.867772 16 6 0 -3.958617 -0.887920 0.476169 17 6 0 -3.520602 -0.246318 -1.764064 18 6 0 2.647025 -0.970070 1.058178 19 6 0 -5.297436 -1.105644 0.197630 20 6 0 -4.856200 -0.450962 -2.095014 21 6 0 -3.121770 2.634612 1.358178 22 6 0 2.396335 -1.306019 2.365553 23 6 0 -5.723245 -0.877863 -1.101973 24 6 0 3.943449 -0.566016 0.496562 25 6 0 -2.687585 3.730156 -0.365180 26 6 0 5.123117 -0.615199 1.254267 27 6 0 4.011585 -0.118337 -0.830597 28 6 0 6.334201 -0.224248 0.708888 29 6 0 5.217556 0.274194 -1.388085 30 6 0 6.387754 0.224127 -0.618789 31 6 0 7.634889 0.627289 -1.186424 32 1 0 -1.530342 -2.011611 1.020483 33 1 0 -0.351140 1.036535 1.135759 34 1 0 -1.811463 0.411123 1.936616 35 1 0 -0.143622 -2.114815 -1.704839 36 1 0 -1.789588 -2.690990 -1.368013 37 1 0 -0.399181 -3.489055 -0.612391 38 1 0 -1.055543 1.219996 -1.340503 39 1 0 -2.819763 0.079142 -2.524480 40 1 0 -5.979492 -1.440600 0.969938 41 1 0 -5.222741 -0.285933 -3.101851 42 1 0 -3.526672 2.257179 2.286796 43 1 0 3.076387 -1.335459 3.204980 44 1 0 -2.717349 4.489161 -1.134846 45 1 0 5.102384 -0.968732 2.279618 46 1 0 3.100853 -0.081685 -1.417605 47 1 0 7.240543 -0.267248 1.303192 48 1 0 5.259270 0.620653 -2.415197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413209 0.000000 3 F 8.734042 4.675150 0.000000 4 O 4.608386 4.268915 6.292061 0.000000 5 N 5.060460 3.611917 6.173351 2.936338 0.000000 6 N 2.560515 5.319864 8.715789 3.126140 4.795862 7 N 5.926141 4.733051 6.511973 2.781443 1.349323 8 N 7.139173 4.947336 6.311119 4.783767 2.188582 9 N 9.344387 12.832053 15.797869 9.550868 11.073412 10 C 3.853197 2.895569 5.669237 1.404291 2.473172 11 C 2.830136 3.086177 6.365853 2.388954 3.832686 12 C 3.657554 2.968598 6.380282 2.404907 1.447991 13 C 5.004911 2.369898 4.135663 2.417602 2.901508 14 C 3.912863 4.090598 6.396126 2.810243 5.020148 15 C 1.747208 4.130534 7.831243 3.022057 4.294232 16 C 5.210618 1.350368 3.589216 3.735125 3.461093 17 C 6.249587 3.613560 3.610277 2.744308 3.642610 18 C 2.535119 6.237561 9.968670 4.397228 5.642089 19 C 6.516914 2.332196 2.343321 4.864946 4.497713 20 C 7.392897 4.108236 2.353531 4.133026 4.639252 21 C 5.935538 3.793804 6.045776 4.200649 1.340913 22 C 1.710443 5.982928 10.137157 5.137522 5.853948 23 C 7.480856 3.587552 1.339528 4.990370 4.975130 24 C 3.975385 7.617357 11.131684 5.195130 6.597025 25 C 7.063764 5.354254 6.552385 4.019678 2.086502 26 C 4.698129 8.702355 12.431977 6.563554 7.728158 27 C 4.971370 8.050646 11.081869 4.915254 6.673943 28 C 6.072494 9.979115 13.540336 7.487383 8.746877 29 C 6.288371 9.414102 12.306240 6.086948 7.827208 30 C 6.759838 10.303103 13.487485 7.286074 8.794740 31 C 8.184095 11.693833 14.749508 8.511522 10.032168 32 H 2.766880 2.325887 6.064677 3.300913 4.099053 33 H 3.279342 3.903635 7.436038 2.586199 2.072190 34 H 3.376868 2.322276 6.356802 3.352833 2.058745 35 H 4.380318 4.949795 6.954224 2.522984 5.187382 36 H 4.781592 3.907312 5.466585 3.096332 5.169650 37 H 3.819542 4.595637 7.082784 3.840047 5.931370 38 H 5.200227 4.603333 6.387541 0.976434 2.444263 39 H 6.464222 4.491727 4.495188 2.323147 3.840361 40 H 6.915865 2.569299 2.608431 5.837733 5.201940 41 H 8.350631 5.192122 2.597157 4.752997 5.433856 42 H 5.832200 3.415859 6.073001 4.872815 2.130326 43 H 2.445813 6.790310 11.093225 6.181503 6.675124 44 H 8.001860 6.355068 7.039921 4.614455 3.127582 45 H 4.428359 8.671309 12.662386 7.058462 7.974836 46 H 4.903263 7.436939 10.163946 3.986697 6.016745 47 H 6.771288 10.833834 14.530759 8.526218 9.654026 48 H 7.112259 9.895907 12.432239 6.242586 8.132439 6 7 8 9 10 6 N 0.000000 7 N 5.086529 0.000000 8 N 6.951220 2.254447 0.000000 9 N 7.608160 10.695720 12.689327 0.000000 10 C 3.225441 2.970563 4.482694 10.377895 0.000000 11 C 2.494316 4.448876 5.922912 10.046218 1.559336 12 C 3.562607 2.424653 3.605631 10.405328 1.545772 13 C 4.668634 3.405002 4.368732 11.825437 1.533671 14 C 3.021071 5.377638 7.005488 10.095736 2.550643 15 C 1.298542 4.885410 6.480506 8.867022 2.551862 16 C 5.514121 4.291861 4.639134 12.918724 2.575593 17 C 5.502530 3.680744 4.678055 12.230545 2.546779 18 C 1.376462 5.986927 7.747110 6.860816 4.433029 19 C 6.846370 5.208593 5.175653 14.219426 3.865196 20 C 6.837794 4.703580 5.207601 13.586786 3.842078 21 C 6.038594 2.197270 1.323573 12.265183 3.587948 22 C 2.314377 6.466708 7.929550 7.767617 4.805580 23 C 7.394159 5.354840 5.419366 14.500196 4.329710 24 C 2.452874 6.704985 8.599472 5.391552 5.543792 25 C 6.395117 1.322807 1.352766 11.742553 4.113819 26 C 3.740778 7.889090 9.674375 4.830322 6.832207 27 C 2.830814 6.507290 8.582659 4.831004 5.605662 28 C 4.875657 8.749366 10.603271 3.508807 7.932335 29 C 4.215210 7.521462 9.613463 3.509281 6.899186 30 C 5.069361 8.588631 10.579055 2.591024 7.965507 31 C 6.463731 9.721315 11.718574 1.162705 9.283422 32 H 3.328384 4.960790 6.073734 10.934800 2.141495 33 H 2.944796 2.726567 4.166183 9.422316 2.159899 34 H 4.032034 3.300215 3.917370 11.072160 2.193861 35 H 2.792788 5.286934 7.157597 9.314652 2.828709 36 H 4.059268 5.502893 6.958017 11.061925 2.767530 37 H 3.252952 6.381910 7.964057 10.135105 3.499128 38 H 3.779312 1.930577 4.060132 9.714178 1.932073 39 H 5.280893 3.530555 4.921483 11.536720 2.709083 40 H 7.575545 6.045817 5.731083 15.054036 4.727958 41 H 7.582749 5.278087 5.792816 14.004032 4.711795 42 H 6.383392 3.226056 2.152199 12.862835 3.994960 43 H 3.358328 7.323293 8.668807 7.737541 5.823820 44 H 7.103006 2.101745 2.148979 11.915050 4.948357 45 H 4.102699 8.301208 9.929430 5.631852 7.123047 46 H 2.452457 5.759352 7.916519 5.650173 4.824221 47 H 5.841521 9.700819 11.479607 3.491869 8.911410 48 H 4.845155 7.657593 9.810498 3.492698 7.226786 11 12 13 14 15 11 C 0.000000 12 C 2.542067 0.000000 13 C 2.525076 2.527617 0.000000 14 C 1.529675 3.899804 3.078870 0.000000 15 C 1.504483 2.894166 3.869339 2.485319 0.000000 16 C 3.155210 3.103321 1.395251 3.827556 4.480122 17 C 3.573458 3.634192 1.396424 3.644284 4.919582 18 C 3.671792 4.428990 5.904076 4.274586 2.218275 19 C 4.436422 4.404546 2.450639 4.850432 5.819419 20 C 4.747521 4.799922 2.441339 4.701043 6.171705 21 C 4.886999 2.530920 3.592620 6.105042 5.417965 22 C 3.910600 4.561172 6.184237 4.753641 2.436329 23 C 5.071706 5.084667 2.796145 5.194279 6.524920 24 C 4.937903 5.549806 7.043163 5.327811 3.581962 25 C 5.630990 3.473223 4.200797 6.558434 6.140685 26 C 6.165327 6.690980 8.337332 6.597120 4.726012 27 C 5.221573 5.797615 7.060520 5.380625 4.121766 28 C 7.357871 7.818442 9.443082 7.673975 5.973979 29 C 6.583701 7.066095 8.331977 6.651871 5.506693 30 C 7.541847 7.986329 9.445155 7.701774 6.304466 31 C 8.916229 9.308392 10.745207 9.007889 7.714714 32 H 1.094254 2.818116 2.628079 2.150050 2.107548 33 H 2.801236 1.093052 3.463870 4.144157 2.574137 34 H 2.757290 1.089805 2.836320 4.229858 3.099554 35 H 2.165989 4.177742 3.551652 1.091131 2.744771 36 H 2.170855 4.239863 2.709922 1.092915 3.440391 37 H 2.162908 4.696836 4.019320 1.093022 2.716579 38 H 3.217374 2.405886 2.732157 3.775278 3.743734 39 H 3.766087 3.866399 2.130726 3.658647 4.951723 40 H 5.145351 5.090379 3.426561 5.624530 6.456989 41 H 5.632658 5.706420 3.426506 5.410015 7.032018 42 H 5.073233 2.870326 3.900850 6.378542 5.595766 43 H 4.944870 5.437204 7.184066 5.795020 3.496389 44 H 6.479457 4.455985 4.998328 7.274064 6.980707 45 H 6.349268 6.869865 8.602587 6.898799 4.854559 46 H 4.571804 5.195705 6.216253 4.627748 3.716456 47 H 8.296109 8.722579 10.426437 8.646079 6.869818 48 H 7.048684 7.496857 8.583266 6.985371 6.138442 16 17 18 19 20 16 C 0.000000 17 C 2.371108 0.000000 18 C 6.631742 6.821180 0.000000 19 C 1.384711 2.782773 7.992083 0.000000 20 C 2.758181 1.391126 8.155396 2.424770 0.000000 21 C 3.726457 4.266992 6.809019 4.479945 4.945053 22 C 6.643042 7.292932 1.372930 7.995884 8.557281 23 C 2.367391 2.385132 8.645009 1.386421 1.385692 24 C 7.908646 7.805427 1.469484 9.261453 9.174057 25 C 4.863128 4.296875 7.250941 5.523861 5.017665 26 C 9.119085 9.162983 2.509066 10.485463 10.527650 27 C 8.113201 7.590888 2.480916 9.417532 8.963650 28 C 10.316818 10.160369 3.778031 11.676182 11.538559 29 C 9.435471 8.761717 3.760322 10.723036 10.124533 30 C 10.463411 9.985413 4.269821 11.788914 11.360523 31 C 11.809719 11.204545 5.698120 13.121116 12.570420 32 H 2.730473 3.851116 4.305418 3.960917 4.816978 33 H 4.141555 4.483322 3.608529 5.471277 5.739870 34 H 2.903565 4.128973 4.749470 4.180510 5.125198 35 H 4.562484 3.859894 4.090527 5.585662 5.012887 36 H 3.369979 3.021537 5.341489 4.155666 3.866571 37 H 4.540974 4.645961 4.291324 5.507239 5.594032 38 H 4.021373 2.899310 4.925350 5.076230 4.219761 39 H 3.352028 1.084127 6.619823 3.866842 2.147680 40 H 2.152487 3.866164 8.639791 1.083446 3.411025 41 H 3.842216 2.165299 8.927884 3.400600 1.084116 42 H 3.654668 4.762038 7.073838 4.336911 5.319956 43 H 7.558967 8.330539 2.219599 8.900443 9.581138 44 H 5.748836 4.844161 7.961725 6.303506 5.468220 45 H 9.239086 9.551394 2.742390 10.607058 10.889393 46 H 7.353402 6.632556 2.669211 8.613288 7.994370 47 H 11.246795 11.189761 4.653429 12.614520 12.566335 48 H 9.777793 8.846568 4.628018 11.011404 10.177113 21 22 23 24 25 21 C 0.000000 22 C 6.855135 0.000000 23 C 5.015725 8.839380 0.000000 24 C 7.804084 2.536590 9.802935 0.000000 25 C 2.087749 7.659387 5.567040 7.947975 0.000000 26 C 8.862857 3.024488 11.102451 1.402908 9.083599 27 C 7.953253 3.772929 9.768186 1.402288 7.739922 28 C 9.900002 4.406989 12.210177 2.424373 9.908761 29 C 9.091639 4.954409 11.005009 2.425119 8.687995 30 C 10.007492 5.213354 12.170626 2.800529 9.732334 31 C 11.234325 6.617905 13.442929 4.228848 10.809981 32 H 4.922811 4.210210 4.834319 5.685650 6.018900 33 H 3.206199 3.814259 6.126327 4.628200 3.868771 34 H 2.644882 4.564880 5.118256 6.012284 4.133017 35 H 6.388153 4.865555 5.746798 4.893781 6.513840 36 H 6.129345 5.777509 4.339570 6.392172 6.560731 37 H 6.985337 4.631275 5.950098 5.350922 7.577262 38 H 3.681483 5.659599 5.123022 5.617345 3.148924 39 H 4.657969 7.282773 3.371883 7.435318 4.243813 40 H 4.992460 8.492370 2.162209 9.972649 6.273429 41 H 5.730229 9.433102 2.144854 9.851196 5.481364 42 H 1.081079 6.912641 5.112453 8.184013 3.147492 43 H 7.588761 1.080728 9.807790 2.946076 8.463443 44 H 3.133382 8.484496 6.151540 8.519538 1.081370 45 H 9.026066 2.728341 11.341854 2.164393 9.474077 46 H 7.335140 4.038270 8.865564 2.146761 7.010260 47 H 10.761104 5.066953 13.199147 3.407455 10.831918 48 H 9.409369 5.896103 11.161799 3.408506 8.776337 26 27 28 29 30 26 C 0.000000 27 C 2.414338 0.000000 28 C 1.384560 2.788507 0.000000 29 C 2.789617 1.385366 2.427475 0.000000 30 C 2.410832 2.410046 1.402367 1.401316 0.000000 31 C 3.716147 3.716302 2.451349 2.451294 1.428319 32 H 6.802436 6.141982 8.071108 7.520654 8.389396 33 H 5.719244 4.922769 6.816566 6.161277 7.010787 34 H 7.043247 6.468824 8.262134 7.776856 8.590240 35 H 6.224443 4.692118 7.166764 5.877918 7.022038 36 H 7.679241 6.368750 8.740382 7.608731 8.713677 37 H 6.499172 5.555557 7.598893 6.805254 7.736294 38 H 6.948136 5.265636 7.803470 6.344176 7.544222 39 H 8.823286 7.040991 9.712969 8.119602 9.403778 40 H 11.136878 10.237770 12.376377 11.570423 12.579513 41 H 11.230358 9.511018 12.169159 10.594835 11.883995 42 H 9.172542 8.496266 10.289999 9.690124 10.529557 43 H 2.917732 4.317622 4.251896 5.317127 5.293266 44 H 9.655840 8.160892 10.370445 8.988481 10.067757 45 H 1.084786 3.403887 2.130451 3.874297 3.387602 46 H 3.393094 1.084138 3.872574 2.146614 3.396372 47 H 2.146383 3.873164 1.084668 3.410075 2.159331 48 H 3.874381 2.147971 3.410167 1.084773 2.158191 31 32 33 34 35 31 C 0.000000 32 H 9.789570 0.000000 33 H 8.326864 3.270321 0.000000 34 H 9.951566 2.605373 1.779060 0.000000 35 H 8.263965 3.059579 4.247713 4.735214 0.000000 36 H 9.993233 2.496733 4.715130 4.532566 1.776129 37 H 9.045445 2.475609 4.851732 4.868610 1.774060 38 H 8.711983 4.030256 2.581030 3.459074 3.476392 39 H 10.554174 4.312844 4.517528 4.585658 3.556261 40 H 13.938344 4.485928 6.151589 4.662168 6.454950 41 H 13.031557 5.797017 6.590809 6.124447 5.576190 42 H 11.802552 4.879698 3.591499 2.544109 6.818542 43 H 6.626971 5.143069 4.653597 5.343255 5.923021 44 H 11.049232 6.950861 4.761851 5.185065 7.110658 45 H 4.579772 6.831257 5.922029 7.058536 6.686552 46 H 4.594950 5.578248 4.436929 5.968627 3.839627 47 H 2.674677 8.947131 7.704644 9.099463 8.184598 48 H 2.674601 8.051804 6.652740 8.305266 6.097429 36 37 38 39 40 36 H 0.000000 37 H 1.772315 0.000000 38 H 3.979371 4.810001 0.000000 39 H 3.173691 4.716708 2.411602 0.000000 40 H 4.958305 6.151406 6.054931 4.950198 0.000000 41 H 4.536191 6.302708 4.768198 2.498187 4.299464 42 H 6.392141 7.155815 4.509936 5.328409 4.628608 43 H 6.813768 5.593735 6.653165 8.342205 9.328205 44 H 7.243596 8.324589 3.673055 4.624915 7.087578 45 H 7.985653 6.706934 7.471002 9.324045 11.168971 46 H 5.543225 4.950634 4.356139 6.025341 9.486816 47 H 9.723844 8.509694 8.833236 10.769440 13.276188 48 H 7.858116 7.222042 6.433587 8.097898 11.917117 41 42 43 44 45 41 H 0.000000 42 H 6.195288 0.000000 43 H 10.476313 7.573011 0.000000 44 H 5.740002 4.164659 9.291268 0.000000 45 H 11.663388 9.212338 2.257310 10.128938 0.000000 46 H 8.494740 7.944619 4.789660 7.404327 4.296794 47 H 13.218858 11.102844 4.700859 11.301640 2.453001 48 H 10.543526 10.098502 6.338591 8.957181 4.959037 46 47 48 46 H 0.000000 47 H 4.957238 0.000000 48 H 2.479361 4.305837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2773708 0.0625481 0.0595905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8614105981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.001183 -0.002144 0.000265 Rot= 1.000000 -0.000018 0.000096 0.000008 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1624 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3489 3066. Error on total polarization charges = 0.00935 SCF Done: E(RPBE1PBE) = -1793.74847746 A.U. after 10 cycles NFock= 10 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 -0.000234837 -0.000056592 0.000048030 2 9 0.000263393 0.000145724 0.000290893 3 9 0.000456077 0.000086633 0.000142838 4 8 -0.000102769 0.000429319 0.000184786 5 7 0.000008980 -0.000591203 0.000042101 6 7 -0.000247014 -0.000231264 0.000471806 7 7 -0.000080344 0.000187451 0.000421778 8 7 0.000606770 -0.000728782 -0.000208719 9 7 -0.000358848 -0.000117510 0.000163307 10 6 0.000257499 0.000044573 -0.000178358 11 6 0.000152504 -0.000200985 -0.000136615 12 6 -0.000415175 0.000353700 -0.000104743 13 6 0.000044146 -0.000147885 -0.000093733 14 6 -0.000038712 0.000008786 -0.000119040 15 6 0.000375247 -0.000069572 -0.000272580 16 6 -0.000080602 0.000029159 -0.000290159 17 6 -0.000049360 -0.000008108 -0.000007795 18 6 -0.000050610 0.000223953 -0.000030577 19 6 0.000205239 0.000056487 -0.000000147 20 6 0.000136671 -0.000059501 0.000180567 21 6 0.000001260 0.000524722 0.000168791 22 6 0.000186091 -0.000023260 -0.000025968 23 6 -0.000674632 -0.000084183 -0.000306660 24 6 0.000239233 -0.000021003 -0.000001778 25 6 -0.000269167 0.000504011 -0.000409104 26 6 -0.000059905 0.000141373 -0.000326176 27 6 -0.000055345 -0.000004648 -0.000057677 28 6 -0.000396274 -0.000037001 -0.000115243 29 6 0.000035344 -0.000158529 0.000525693 30 6 0.000045693 0.000031917 -0.000099600 31 6 0.000581935 0.000191481 -0.000226352 32 1 0.000051589 -0.000084740 0.000108030 33 1 0.000025155 -0.000119515 -0.000069472 34 1 -0.000242121 -0.000143127 0.000134400 35 1 -0.000053590 0.000106452 0.000198219 36 1 -0.000148985 0.000057002 -0.000034475 37 1 -0.000022646 -0.000033738 0.000028877 38 1 -0.000116528 -0.000134682 -0.000139120 39 1 0.000142570 -0.000013538 0.000094513 40 1 -0.000006397 0.000003431 -0.000047780 41 1 -0.000058138 -0.000010899 0.000050187 42 1 -0.000078039 -0.000052161 0.000066332 43 1 0.000044646 -0.000007547 -0.000089849 44 1 -0.000015357 0.000069978 -0.000020392 45 1 -0.000052448 -0.000058348 0.000107703 46 1 -0.000140823 -0.000064263 0.000095492 47 1 0.000096686 0.000043080 -0.000091680 48 1 0.000091937 0.000023348 -0.000020552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728782 RMS 0.000214807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580239 RMS 0.000150457 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= -1.69D-05 DEPred=-4.33D-05 R= 3.91D-01 Trust test= 3.91D-01 RLast= 8.88D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00333 0.00391 0.00676 0.00707 0.00875 Eigenvalues --- 0.00963 0.01160 0.01268 0.01496 0.01688 Eigenvalues --- 0.01697 0.01698 0.01729 0.01793 0.01822 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02270 0.02282 0.02350 0.02409 0.02505 Eigenvalues --- 0.02555 0.02572 0.02889 0.03844 0.04788 Eigenvalues --- 0.04843 0.05109 0.05509 0.05619 0.05687 Eigenvalues --- 0.05849 0.06673 0.07401 0.09333 0.12800 Eigenvalues --- 0.14490 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16054 0.16157 0.16955 Eigenvalues --- 0.17294 0.18810 0.19032 0.21970 0.22327 Eigenvalues --- 0.22581 0.22955 0.23252 0.23622 0.24004 Eigenvalues --- 0.24047 0.24300 0.24818 0.24860 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25164 0.25390 Eigenvalues --- 0.26290 0.27302 0.27871 0.29291 0.29583 Eigenvalues --- 0.29755 0.31409 0.32349 0.33466 0.34354 Eigenvalues --- 0.34437 0.34453 0.34538 0.34800 0.35028 Eigenvalues --- 0.35348 0.35387 0.35407 0.35452 0.35483 Eigenvalues --- 0.35513 0.35605 0.35798 0.35834 0.35914 Eigenvalues --- 0.35950 0.39782 0.41137 0.41679 0.42391 Eigenvalues --- 0.42948 0.43074 0.44625 0.45572 0.45775 Eigenvalues --- 0.46515 0.46728 0.47293 0.47610 0.47632 Eigenvalues --- 0.48083 0.48132 0.48308 0.49164 0.52149 Eigenvalues --- 0.52940 0.53423 0.55312 0.57004 0.59198 Eigenvalues --- 0.61467 0.64875 1.26658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.17524115D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40538 0.37591 0.19348 0.06838 -0.04316 Iteration 1 RMS(Cart)= 0.01850420 RMS(Int)= 0.00006287 Iteration 2 RMS(Cart)= 0.00012178 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30174 0.00006 0.00064 -0.00016 0.00048 3.30222 R2 3.23227 0.00033 0.00018 0.00067 0.00085 3.23312 R3 2.55183 0.00033 0.00023 0.00045 0.00067 2.55250 R4 2.53134 -0.00048 -0.00037 -0.00051 -0.00087 2.53047 R5 2.65373 -0.00004 0.00017 -0.00079 -0.00061 2.65311 R6 1.84519 -0.00010 -0.00004 -0.00001 -0.00006 1.84514 R7 2.54985 0.00021 0.00071 -0.00068 0.00003 2.54989 R8 2.73631 -0.00016 -0.00034 0.00002 -0.00031 2.73599 R9 2.53396 -0.00000 -0.00014 0.00053 0.00039 2.53435 R10 2.45389 -0.00048 -0.00015 -0.00062 -0.00078 2.45311 R11 2.60114 -0.00019 0.00052 -0.00095 -0.00043 2.60071 R12 2.49974 0.00001 -0.00021 0.00036 0.00014 2.49989 R13 2.50119 -0.00020 0.00040 -0.00113 -0.00073 2.50046 R14 2.55636 -0.00025 0.00035 -0.00086 -0.00051 2.55585 R15 2.19719 -0.00041 0.00005 -0.00032 -0.00026 2.19693 R16 2.94672 0.00035 0.00176 -0.00114 0.00063 2.94734 R17 2.92109 -0.00004 0.00048 -0.00044 0.00004 2.92113 R18 2.89822 -0.00037 0.00026 -0.00089 -0.00063 2.89759 R19 2.89067 -0.00016 0.00036 -0.00072 -0.00036 2.89031 R20 2.84306 0.00010 0.00036 -0.00039 -0.00003 2.84304 R21 2.06784 0.00008 -0.00033 0.00072 0.00039 2.06823 R22 2.06557 -0.00001 -0.00010 0.00012 0.00003 2.06559 R23 2.05943 0.00025 -0.00003 0.00034 0.00031 2.05974 R24 2.63664 -0.00032 -0.00020 -0.00023 -0.00043 2.63621 R25 2.63886 -0.00022 0.00044 -0.00077 -0.00033 2.63853 R26 2.06194 -0.00013 -0.00007 -0.00016 -0.00022 2.06171 R27 2.06531 0.00014 -0.00004 0.00026 0.00022 2.06553 R28 2.06551 0.00003 -0.00008 0.00015 0.00007 2.06558 R29 2.61672 -0.00007 -0.00019 0.00006 -0.00013 2.61660 R30 2.62885 0.00001 -0.00016 0.00007 -0.00008 2.62876 R31 2.04870 0.00002 -0.00003 0.00011 0.00008 2.04879 R32 2.59446 -0.00007 -0.00027 0.00020 -0.00007 2.59440 R33 2.77692 0.00003 0.00022 -0.00020 0.00001 2.77694 R34 2.61996 0.00008 0.00028 -0.00016 0.00013 2.62008 R35 2.04742 -0.00003 0.00009 -0.00017 -0.00007 2.04734 R36 2.61858 -0.00002 0.00025 -0.00024 0.00001 2.61859 R37 2.04868 -0.00003 0.00015 -0.00021 -0.00006 2.04863 R38 2.04294 0.00010 0.00009 0.00008 0.00016 2.04311 R39 2.04228 -0.00004 0.00017 -0.00028 -0.00011 2.04217 R40 2.65111 -0.00026 0.00011 -0.00061 -0.00051 2.65061 R41 2.64994 -0.00021 0.00076 -0.00118 -0.00042 2.64952 R42 2.04349 0.00007 0.00018 -0.00015 0.00003 2.04353 R43 2.61644 -0.00004 -0.00023 0.00020 -0.00003 2.61641 R44 2.04995 0.00012 0.00000 0.00026 0.00026 2.05021 R45 2.61796 0.00006 -0.00036 0.00045 0.00009 2.61806 R46 2.04872 0.00006 -0.00018 0.00035 0.00017 2.04889 R47 2.65009 -0.00018 0.00046 -0.00082 -0.00037 2.64972 R48 2.04972 0.00003 0.00007 -0.00000 0.00006 2.04979 R49 2.64810 -0.00018 0.00022 -0.00055 -0.00033 2.64778 R50 2.04992 0.00003 0.00015 -0.00009 0.00006 2.04998 R51 2.69913 0.00024 -0.00032 0.00080 0.00048 2.69962 A1 1.56366 -0.00007 0.00031 -0.00066 -0.00035 1.56331 A2 1.86966 0.00008 0.00112 -0.00042 0.00070 1.87035 A3 2.09670 -0.00011 -0.00002 0.00010 0.00007 2.09677 A4 1.91153 -0.00022 -0.00009 -0.00056 -0.00065 1.91088 A5 2.27389 0.00033 0.00015 0.00051 0.00066 2.27455 A6 1.95499 0.00032 0.00048 0.00020 0.00068 1.95568 A7 1.79194 0.00036 0.00160 -0.00097 0.00063 1.79257 A8 1.78948 0.00058 0.00234 -0.00164 0.00071 1.79019 A9 1.87302 0.00003 0.00132 -0.00087 0.00046 1.87348 A10 1.90453 -0.00005 0.00091 -0.00052 0.00039 1.90492 A11 1.93160 0.00008 -0.00040 0.00023 -0.00017 1.93143 A12 1.91818 0.00035 -0.00005 0.00136 0.00131 1.91949 A13 1.91019 -0.00023 -0.00079 -0.00090 -0.00169 1.90850 A14 1.92562 -0.00016 -0.00094 0.00067 -0.00026 1.92536 A15 1.94287 -0.00045 0.00000 -0.00178 -0.00178 1.94109 A16 1.96845 0.00027 0.00101 -0.00045 0.00055 1.96900 A17 1.85506 0.00012 -0.00044 0.00098 0.00054 1.85561 A18 1.91968 0.00011 0.00018 -0.00021 -0.00004 1.91964 A19 1.90099 0.00006 -0.00052 0.00087 0.00035 1.90135 A20 1.87330 -0.00010 -0.00032 0.00080 0.00048 1.87378 A21 1.94360 0.00010 0.00033 0.00026 0.00060 1.94420 A22 1.89306 -0.00006 -0.00053 0.00066 0.00012 1.89318 A23 1.87790 0.00008 0.00019 0.00006 0.00025 1.87815 A24 1.89641 -0.00011 0.00010 -0.00118 -0.00109 1.89533 A25 1.94640 -0.00010 -0.00024 -0.00020 -0.00044 1.94597 A26 1.90551 0.00009 0.00014 0.00045 0.00059 1.90610 A27 2.14784 -0.00039 -0.00025 0.00009 -0.00016 2.14768 A28 2.10583 0.00022 0.00030 -0.00038 -0.00008 2.10575 A29 2.02950 0.00017 -0.00004 0.00028 0.00024 2.02974 A30 1.92603 -0.00026 -0.00010 -0.00153 -0.00164 1.92439 A31 1.93092 -0.00006 0.00004 -0.00021 -0.00017 1.93075 A32 1.91982 0.00005 -0.00005 0.00047 0.00042 1.92025 A33 1.89936 0.00013 0.00006 0.00033 0.00039 1.89975 A34 1.89597 0.00012 0.00017 0.00039 0.00056 1.89653 A35 1.89097 0.00004 -0.00011 0.00060 0.00049 1.89146 A36 1.98285 -0.00007 -0.00063 0.00052 -0.00010 1.98275 A37 2.10869 0.00027 0.00049 0.00022 0.00071 2.10940 A38 2.19132 -0.00021 0.00009 -0.00065 -0.00057 2.19075 A39 2.08282 -0.00025 -0.00025 -0.00010 -0.00035 2.08247 A40 2.04216 0.00028 0.00007 0.00035 0.00042 2.04258 A41 2.15821 -0.00003 0.00017 -0.00025 -0.00007 2.15813 A42 2.13418 -0.00010 -0.00004 -0.00020 -0.00024 2.13394 A43 2.05695 -0.00012 -0.00029 -0.00075 -0.00103 2.05591 A44 2.09203 0.00022 0.00033 0.00095 0.00128 2.09330 A45 2.00113 -0.00010 -0.00006 -0.00024 -0.00030 2.00083 A46 2.07732 -0.00016 0.00053 -0.00125 -0.00071 2.07660 A47 2.20472 0.00026 -0.00047 0.00149 0.00102 2.20574 A48 2.04842 0.00003 -0.00003 0.00025 0.00022 2.04865 A49 2.11050 0.00002 0.00007 0.00009 0.00016 2.11066 A50 2.12426 -0.00005 -0.00004 -0.00034 -0.00038 2.12388 A51 2.06641 0.00006 0.00003 0.00034 0.00037 2.06678 A52 2.12134 0.00004 0.00016 0.00014 0.00030 2.12164 A53 2.09543 -0.00010 -0.00019 -0.00048 -0.00067 2.09476 A54 1.92766 -0.00018 -0.00138 0.00144 0.00006 1.92772 A55 2.14366 0.00010 0.00012 -0.00001 0.00011 2.14376 A56 2.21182 0.00007 0.00127 -0.00141 -0.00014 2.21168 A57 1.92211 -0.00007 -0.00011 0.00019 0.00007 1.92219 A58 2.10690 0.00012 0.00036 0.00005 0.00041 2.10731 A59 2.25416 -0.00005 -0.00024 -0.00024 -0.00048 2.25367 A60 2.06893 0.00003 0.00012 0.00002 0.00014 2.06907 A61 2.08461 0.00011 -0.00003 0.00041 0.00038 2.08499 A62 2.12964 -0.00013 -0.00009 -0.00043 -0.00051 2.12912 A63 2.12444 0.00020 -0.00075 0.00153 0.00078 2.12522 A64 2.08559 -0.00018 0.00041 -0.00114 -0.00073 2.08486 A65 2.07315 -0.00002 0.00034 -0.00039 -0.00005 2.07311 A66 2.00412 -0.00054 -0.00247 0.00174 -0.00073 2.00339 A67 2.12195 0.00030 0.00105 -0.00050 0.00055 2.12250 A68 2.15711 0.00024 0.00142 -0.00124 0.00017 2.15729 A69 2.10933 0.00003 -0.00021 0.00028 0.00007 2.10939 A70 2.10117 -0.00007 0.00006 -0.00042 -0.00036 2.10082 A71 2.07266 0.00004 0.00015 0.00014 0.00029 2.07295 A72 2.11018 -0.00009 -0.00011 -0.00029 -0.00039 2.10979 A73 2.07421 -0.00013 0.00013 -0.00100 -0.00087 2.07334 A74 2.09879 0.00022 -0.00002 0.00129 0.00127 2.10006 A75 2.09048 0.00014 -0.00020 0.00067 0.00047 2.09095 A76 2.09888 0.00007 -0.00014 0.00071 0.00057 2.09945 A77 2.09382 -0.00021 0.00034 -0.00138 -0.00104 2.09278 A78 2.08966 0.00021 -0.00034 0.00119 0.00085 2.09051 A79 2.10017 -0.00001 0.00005 0.00009 0.00014 2.10031 A80 2.09336 -0.00020 0.00029 -0.00128 -0.00099 2.09237 A81 2.09356 -0.00027 0.00051 -0.00145 -0.00094 2.09262 A82 2.09421 0.00008 -0.00028 0.00056 0.00027 2.09448 A83 2.09541 0.00018 -0.00023 0.00090 0.00067 2.09608 A84 3.14134 -0.00000 0.00009 -0.00044 -0.00035 3.14099 A85 3.14114 0.00001 0.00013 -0.00011 0.00002 3.14116 D1 0.00663 0.00000 0.00005 -0.00022 -0.00018 0.00646 D2 3.12245 0.00002 -0.00194 0.00329 0.00135 3.12380 D3 -0.00522 0.00002 0.00051 0.00012 0.00063 -0.00460 D4 3.13078 0.00002 0.00049 -0.00006 0.00043 3.13121 D5 -2.79880 -0.00032 -0.00023 -0.00151 -0.00174 -2.80055 D6 -0.72105 0.00008 0.00097 -0.00067 0.00030 -0.72076 D7 1.40109 -0.00011 0.00015 -0.00003 0.00012 1.40121 D8 3.10014 -0.00003 -0.00049 -0.00038 -0.00088 3.09926 D9 0.00332 -0.00012 -0.00125 -0.00137 -0.00262 0.00071 D10 -0.99223 -0.00001 -0.00469 0.00292 -0.00177 -0.99400 D11 1.09377 -0.00012 -0.00471 0.00204 -0.00267 1.09110 D12 -3.13021 -0.00001 -0.00473 0.00296 -0.00177 -3.13198 D13 2.09403 0.00007 -0.00377 0.00411 0.00034 2.09437 D14 -2.10315 -0.00004 -0.00379 0.00323 -0.00056 -2.10371 D15 -0.04395 0.00007 -0.00381 0.00415 0.00034 -0.04361 D16 -0.00883 0.00013 0.00128 0.00142 0.00270 -0.00613 D17 -3.13993 0.00002 0.00076 -0.00044 0.00032 -3.13960 D18 -3.09965 0.00005 0.00043 0.00032 0.00075 -3.09890 D19 0.05244 -0.00006 -0.00009 -0.00154 -0.00162 0.05081 D20 -0.00603 -0.00003 -0.00060 0.00026 -0.00034 -0.00636 D21 -3.12041 -0.00006 0.00150 -0.00347 -0.00197 -3.12238 D22 0.00189 0.00005 0.00102 -0.00017 0.00085 0.00274 D23 -3.13374 0.00001 0.00013 -0.00002 0.00011 -3.13364 D24 0.00320 0.00007 0.00086 0.00092 0.00177 0.00497 D25 3.14061 0.00002 0.00054 -0.00017 0.00036 3.14097 D26 0.00997 -0.00008 -0.00068 -0.00080 -0.00148 0.00849 D27 3.14056 0.00004 -0.00015 0.00116 0.00101 3.14157 D28 -0.00828 0.00000 -0.00013 -0.00010 -0.00023 -0.00851 D29 3.13759 0.00005 0.00019 0.00101 0.00121 3.13880 D30 -0.90876 -0.00006 -0.01222 -0.00080 -0.01303 -0.92178 D31 1.25876 -0.00006 -0.01123 -0.00281 -0.01404 1.24472 D32 -2.97636 0.00004 -0.01134 -0.00147 -0.01281 -2.98917 D33 -2.97771 -0.00021 -0.01406 -0.00042 -0.01449 -2.99220 D34 -0.81019 -0.00021 -0.01307 -0.00243 -0.01550 -0.82569 D35 1.23788 -0.00011 -0.01318 -0.00109 -0.01427 1.22360 D36 1.18821 -0.00008 -0.01237 -0.00155 -0.01391 1.17430 D37 -2.92746 -0.00008 -0.01137 -0.00355 -0.01492 -2.94238 D38 -0.87939 0.00002 -0.01148 -0.00221 -0.01370 -0.89309 D39 1.17675 -0.00026 -0.00943 0.00025 -0.00918 1.16757 D40 -0.90726 -0.00018 -0.00903 0.00004 -0.00900 -0.91626 D41 -3.00841 -0.00016 -0.00912 0.00037 -0.00875 -3.01716 D42 -3.05701 -0.00005 -0.00731 -0.00032 -0.00763 -3.06464 D43 1.14217 0.00003 -0.00692 -0.00053 -0.00745 1.13472 D44 -0.95898 0.00006 -0.00700 -0.00020 -0.00720 -0.96618 D45 -0.94901 -0.00022 -0.00893 -0.00013 -0.00906 -0.95807 D46 -3.03302 -0.00014 -0.00853 -0.00034 -0.00888 -3.04190 D47 1.14902 -0.00011 -0.00862 -0.00001 -0.00863 1.14039 D48 -3.10059 0.00017 0.00953 -0.00109 0.00844 -3.09215 D49 0.04503 0.00015 0.00764 0.00181 0.00945 0.05448 D50 1.12184 0.00022 0.00863 0.00039 0.00902 1.13086 D51 -2.01572 0.00020 0.00674 0.00328 0.01002 -2.00570 D52 -0.99092 0.00005 0.00979 -0.00114 0.00865 -0.98227 D53 2.15470 0.00002 0.00790 0.00175 0.00965 2.16435 D54 1.12330 0.00006 0.00247 -0.00083 0.00164 1.12494 D55 -0.97971 0.00011 0.00244 -0.00010 0.00234 -0.97737 D56 -3.06824 0.00007 0.00258 -0.00102 0.00157 -3.06668 D57 -1.07153 -0.00005 0.00103 0.00122 0.00225 -1.06928 D58 3.10865 0.00001 0.00100 0.00195 0.00295 3.11159 D59 1.02012 -0.00004 0.00114 0.00103 0.00218 1.02229 D60 -3.12008 -0.00002 0.00163 -0.00014 0.00149 -3.11859 D61 1.06009 0.00003 0.00159 0.00059 0.00218 1.06227 D62 -1.02844 -0.00001 0.00174 -0.00033 0.00141 -1.02703 D63 1.92782 0.00019 0.00272 -0.00095 0.00177 1.92959 D64 -1.24280 0.00021 0.00047 0.00303 0.00350 -1.23930 D65 -2.17515 -0.00012 0.00360 -0.00379 -0.00019 -2.17534 D66 0.93741 -0.00010 0.00135 0.00020 0.00154 0.93895 D67 -0.10945 -0.00005 0.00289 -0.00240 0.00049 -0.10896 D68 3.00311 -0.00003 0.00064 0.00159 0.00223 3.00534 D69 -0.00145 0.00009 0.00099 0.00002 0.00101 -0.00044 D70 3.14122 -0.00001 -0.00068 0.00127 0.00059 -3.14138 D71 3.13628 0.00011 0.00281 -0.00276 0.00005 3.13632 D72 -0.00425 0.00001 0.00113 -0.00151 -0.00038 -0.00462 D73 -3.14153 -0.00001 0.00031 -0.00113 -0.00082 3.14084 D74 0.00839 0.00002 0.00028 -0.00097 -0.00068 0.00771 D75 0.00383 -0.00003 -0.00146 0.00158 0.00012 0.00396 D76 -3.12943 -0.00000 -0.00148 0.00174 0.00026 -3.12918 D77 -3.13888 -0.00009 -0.00174 0.00161 -0.00012 -3.13900 D78 0.00291 -0.00007 -0.00131 0.00120 -0.00011 0.00280 D79 0.00166 0.00001 -0.00010 0.00039 0.00029 0.00196 D80 -3.13973 0.00002 0.00032 -0.00002 0.00030 -3.13943 D81 -0.00094 0.00003 0.00075 -0.00055 0.00020 -0.00074 D82 -3.14067 0.00001 0.00037 -0.00060 -0.00023 -3.14091 D83 3.13216 -0.00000 0.00077 -0.00072 0.00005 3.13222 D84 -0.00757 -0.00002 0.00039 -0.00077 -0.00038 -0.00795 D85 0.00312 -0.00005 -0.00096 -0.00000 -0.00097 0.00216 D86 -3.13227 -0.00004 -0.00095 0.00020 -0.00075 -3.13302 D87 3.13825 -0.00000 0.00001 -0.00017 -0.00016 3.13808 D88 0.00285 0.00000 0.00002 0.00003 0.00005 0.00290 D89 -3.03270 -0.00001 0.00224 -0.00219 0.00005 -3.03265 D90 0.10897 -0.00000 0.00238 -0.00214 0.00024 0.10921 D91 0.11561 -0.00005 0.00123 -0.00202 -0.00079 0.11483 D92 -3.02590 -0.00004 0.00138 -0.00197 -0.00059 -3.02650 D93 3.14126 0.00001 0.00033 -0.00016 0.00017 3.14143 D94 0.00155 -0.00001 -0.00069 0.00075 0.00006 0.00160 D95 -0.00053 -0.00000 -0.00009 0.00025 0.00016 -0.00037 D96 -3.14025 -0.00003 -0.00112 0.00116 0.00005 -3.14020 D97 -3.14159 -0.00003 -0.00065 0.00025 -0.00041 3.14119 D98 -0.00189 -0.00000 0.00038 -0.00067 -0.00029 -0.00218 D99 -0.00183 -0.00001 -0.00028 0.00030 0.00002 -0.00181 D100 3.13788 0.00002 0.00076 -0.00062 0.00013 3.13801 D101 -3.13632 0.00000 0.00015 0.00011 0.00026 -3.13606 D102 0.01317 0.00001 0.00013 0.00040 0.00052 0.01370 D103 0.00520 0.00000 0.00000 0.00006 0.00006 0.00526 D104 -3.12850 0.00000 -0.00002 0.00035 0.00033 -3.12816 D105 3.13753 -0.00001 -0.00008 -0.00027 -0.00035 3.13718 D106 -0.00204 -0.00001 -0.00009 -0.00028 -0.00037 -0.00241 D107 -0.00399 -0.00000 0.00007 -0.00023 -0.00016 -0.00415 D108 3.13963 -0.00000 0.00005 -0.00024 -0.00019 3.13944 D109 -0.00291 0.00000 -0.00005 0.00014 0.00009 -0.00282 D110 -3.14044 0.00000 -0.00007 0.00016 0.00009 -3.14034 D111 3.13091 -0.00000 -0.00003 -0.00015 -0.00018 3.13073 D112 -0.00662 -0.00000 -0.00005 -0.00012 -0.00018 -0.00679 D113 0.00051 0.00000 -0.00008 0.00019 0.00010 0.00061 D114 -3.13968 0.00000 0.00006 -0.00002 0.00004 -3.13965 D115 3.14005 0.00000 -0.00007 0.00019 0.00013 3.14018 D116 -0.00014 0.00000 0.00007 -0.00001 0.00006 -0.00008 D117 -0.00066 -0.00000 0.00003 -0.00018 -0.00015 -0.00081 D118 -3.14052 -0.00001 -0.00013 -0.00002 -0.00015 -3.14067 D119 3.13688 -0.00000 0.00005 -0.00020 -0.00015 3.13673 D120 -0.00298 -0.00000 -0.00011 -0.00004 -0.00015 -0.00313 D121 0.00185 0.00000 0.00003 0.00002 0.00005 0.00190 D122 -3.14148 0.00000 0.00019 -0.00014 0.00005 -3.14142 D123 -3.14113 0.00000 -0.00011 0.00023 0.00012 -3.14101 D124 -0.00127 0.00000 0.00005 0.00006 0.00012 -0.00116 Item Value Threshold Converged? Maximum Force 0.000580 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.075481 0.000006 NO RMS Displacement 0.018527 0.000004 NO Predicted change in Energy=-2.084899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751981 -1.705355 2.575414 2 9 0 -3.569183 -1.105030 1.741603 3 9 0 -6.997417 -1.093727 -1.437536 4 8 0 -0.859337 0.272824 -1.253334 5 7 0 -2.121755 2.035551 0.720324 6 7 0 1.546800 -1.024956 0.238615 7 7 0 -1.809313 2.734761 -0.390626 8 7 0 -3.506065 3.730542 0.708863 9 7 0 8.637305 0.957021 -1.676639 10 6 0 -1.551463 -0.214871 -0.133408 11 6 0 -0.887022 -1.566615 0.271399 12 6 0 -1.425369 0.802871 1.023218 13 6 0 -3.027417 -0.455626 -0.472116 14 6 0 -0.806938 -2.522625 -0.919801 15 6 0 0.477404 -1.387019 0.879275 16 6 0 -3.963646 -0.885356 0.468575 17 6 0 -3.501941 -0.254417 -1.769751 18 6 0 2.648720 -0.971201 1.061356 19 6 0 -5.298869 -1.106822 0.176396 20 6 0 -4.833372 -0.463378 -2.114331 21 6 0 -3.134912 2.639330 1.358730 22 6 0 2.403277 -1.307899 2.369497 23 6 0 -5.710957 -0.886575 -1.128986 24 6 0 3.942348 -0.567112 0.493338 25 6 0 -2.669742 3.738924 -0.354030 26 6 0 5.126031 -0.615552 1.244304 27 6 0 4.002907 -0.119751 -0.834063 28 6 0 6.333875 -0.224091 0.692188 29 6 0 5.205853 0.273306 -1.397802 30 6 0 6.380495 0.224238 -0.635559 31 6 0 7.624598 0.628116 -1.209942 32 1 0 -1.530757 -2.008117 1.038550 33 1 0 -0.366896 1.030890 1.172999 34 1 0 -1.841807 0.407991 1.949866 35 1 0 -0.150527 -2.113383 -1.689186 36 1 0 -1.798240 -2.684444 -1.350907 37 1 0 -0.409186 -3.488647 -0.598290 38 1 0 -1.048500 1.228731 -1.315182 39 1 0 -2.792301 0.068336 -2.523189 40 1 0 -5.988974 -1.438936 0.942704 41 1 0 -5.189416 -0.304187 -3.125832 42 1 0 -3.556826 2.260098 2.279106 43 1 0 3.087100 -1.337944 3.205756 44 1 0 -2.684356 4.501049 -1.121071 45 1 0 5.110869 -0.969265 2.269839 46 1 0 3.088383 -0.084137 -1.415380 47 1 0 7.243873 -0.266416 1.280992 48 1 0 5.242280 0.619691 -2.425172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441631 0.000000 3 F 8.748202 4.675451 0.000000 4 O 4.600963 4.267481 6.291058 0.000000 5 N 5.068936 3.605733 6.182298 2.931933 0.000000 6 N 2.560335 5.332791 8.707345 3.114425 4.801775 7 N 5.922183 4.731547 6.532209 2.776301 1.349341 8 N 7.152898 4.945027 6.330097 4.776107 2.188478 9 N 9.345936 12.842693 15.770455 9.530662 11.075470 10 C 3.855530 2.894692 5.668471 1.403966 2.473558 11 C 2.830913 3.093306 6.362468 2.389375 3.834280 12 C 3.666247 2.958395 6.379664 2.405001 1.447826 13 C 5.013294 2.369765 4.135228 2.416922 2.906562 14 C 3.913399 4.089332 6.374310 2.815764 5.019534 15 C 1.747461 4.147046 7.831129 3.014959 4.300567 16 C 5.229561 1.350725 3.588934 3.734044 3.462317 17 C 6.251523 3.613540 3.610147 2.743724 3.653674 18 C 2.535542 6.256434 9.965312 4.383133 5.649274 19 C 6.536537 2.332743 2.343078 4.863845 4.501602 20 C 7.398134 4.108299 2.353398 4.132343 4.651105 21 C 5.955212 3.788854 6.055886 4.195410 1.341118 22 C 1.710891 6.008800 10.144575 5.125255 5.862964 23 C 7.494168 3.588203 1.339065 4.989777 4.984088 24 C 3.976064 7.633519 11.121334 5.178083 6.602933 25 C 7.066117 5.353929 6.577026 4.012500 2.087104 26 C 4.700196 8.723167 12.425736 6.546147 7.735200 27 C 4.970633 8.058621 11.059834 4.896052 6.676297 28 C 6.074391 9.997393 13.528316 7.468218 8.752397 29 C 6.287967 9.421090 12.279665 6.066911 7.828526 30 C 6.761201 10.315713 13.466578 7.266304 8.798155 31 C 8.185772 11.705389 14.724804 8.491483 10.034850 32 H 2.768485 2.337740 6.070542 3.302459 4.099000 33 H 3.271956 3.891029 7.435906 2.589257 2.072147 34 H 3.403716 2.305739 6.349012 3.353208 2.058907 35 H 4.378108 4.947150 6.926971 2.527125 5.187016 36 H 4.783120 3.898000 5.437769 3.104270 5.164592 37 H 3.821105 4.598076 7.060082 3.844526 5.931981 38 H 5.194934 4.598284 6.387362 0.976404 2.438466 39 H 6.457838 4.490966 4.495780 2.321787 3.852264 40 H 6.940980 2.570043 2.608001 5.836598 5.203546 41 H 8.352705 5.192151 2.596649 4.752764 5.447736 42 H 5.863313 3.407807 6.074474 4.868658 2.130646 43 H 2.446447 6.819391 11.104832 6.168666 6.685060 44 H 7.999492 6.356567 7.071362 4.607176 3.128247 45 H 4.431152 8.697169 12.663756 7.042648 7.983782 46 H 4.900363 7.438545 10.136229 3.967138 6.016631 47 H 6.774269 10.855303 14.522024 8.507385 9.660662 48 H 7.111574 9.898411 12.398443 6.222801 8.131901 6 7 8 9 10 6 N 0.000000 7 N 5.078869 0.000000 8 N 6.954663 2.253758 0.000000 9 N 7.607344 10.674549 12.682447 0.000000 10 C 3.223953 2.972032 4.482876 10.371397 0.000000 11 C 2.493584 4.448677 5.925422 10.043724 1.559667 12 C 3.576359 2.424575 3.605464 10.419711 1.545795 13 C 4.663983 3.415990 4.375822 11.811527 1.533339 14 C 3.020765 5.378186 7.002851 10.093288 2.549207 15 C 1.298131 4.881679 6.487410 8.866296 2.552598 16 C 5.517009 4.299375 4.644742 12.914343 2.574988 17 C 5.487900 3.701642 4.692914 12.199898 2.546281 18 C 1.376234 5.976325 7.753194 6.861326 4.431820 19 C 6.846441 5.220754 5.186304 14.209508 3.864532 20 C 6.823366 4.726964 5.226962 13.552425 3.841451 21 C 6.049800 2.196944 1.323187 12.273089 3.588907 22 C 2.313929 6.458118 7.941279 7.769439 4.806163 23 C 7.386780 5.374204 5.436635 14.476580 4.329406 24 C 2.452174 6.690692 8.602043 5.392068 5.540653 25 C 6.389445 1.322884 1.352497 11.719112 4.114817 26 C 3.740310 7.873791 9.679272 4.830521 6.829902 27 C 2.828868 6.490514 8.578464 4.831875 5.599195 28 C 4.874751 8.731483 10.604896 3.508868 7.928445 29 C 4.213314 7.502381 9.606666 3.509996 6.891903 30 C 5.068458 8.569461 10.575713 2.591140 7.959957 31 C 6.463017 9.700923 11.713178 1.162566 9.277373 32 H 3.328342 4.961353 6.078054 10.934065 2.142346 33 H 2.960035 2.725557 4.166284 9.444655 2.159124 34 H 4.057632 3.300426 3.917803 11.102466 2.193692 35 H 2.789625 5.286050 7.152743 9.308787 2.826201 36 H 4.058297 5.503639 6.950637 11.057439 2.764416 37 H 3.255160 6.382341 7.963416 10.137346 3.498359 38 H 3.772131 1.923997 4.049129 9.696354 1.932239 39 H 5.258388 3.553014 4.936332 11.495316 2.707571 40 H 7.579908 6.055334 5.739600 15.050900 4.727352 41 H 7.564100 5.304870 5.815290 13.959549 4.711399 42 H 6.403295 3.225922 2.151846 12.885757 3.995895 43 H 3.357740 7.314079 8.682964 7.740117 5.824738 44 H 7.091414 2.102148 2.148848 11.876396 4.949629 45 H 4.102628 8.287750 9.938631 5.632141 7.122595 46 H 2.448942 5.743147 7.908915 5.651795 4.815466 47 H 5.841110 9.683054 11.483213 3.490850 8.908485 48 H 4.843262 7.637922 9.799648 3.492891 7.218283 11 12 13 14 15 11 C 0.000000 12 C 2.543524 0.000000 13 C 2.523569 2.527133 0.000000 14 C 1.529486 3.900859 3.066501 0.000000 15 C 1.504469 2.904631 3.870080 2.485118 0.000000 16 C 3.157309 3.098482 1.395024 3.817465 4.488124 17 C 3.567345 3.637401 1.396250 3.623564 4.912770 18 C 3.671516 4.443758 5.902194 4.274749 2.218259 19 C 4.436758 4.400913 2.450330 4.835658 5.825622 20 C 4.741573 4.802300 2.440984 4.677560 6.165966 21 C 4.891346 2.531341 3.597542 6.103847 5.430487 22 C 3.910885 4.574532 6.188180 4.754001 2.436392 23 C 5.068913 5.084533 2.796172 5.173955 6.525287 24 C 4.936708 5.565071 7.037198 5.326980 3.581485 25 C 5.631873 3.473569 4.211428 6.557219 6.140102 26 C 6.165053 6.706836 8.333690 6.597000 4.726324 27 C 5.217937 5.810930 7.047643 5.377338 4.119547 28 C 7.356684 7.833907 9.436260 7.672873 5.973747 29 C 6.579869 7.079187 8.317150 6.648261 5.504543 30 C 7.539664 8.001116 9.433861 7.699691 6.303757 31 C 8.913972 9.323060 10.732395 9.005673 7.714141 32 H 1.094459 2.813005 2.632932 2.150296 2.108042 33 H 2.798294 1.093066 3.463309 4.147399 2.577867 34 H 2.761871 1.089966 2.831519 4.230183 3.122013 35 H 2.164549 4.181734 3.536370 1.091012 2.742061 36 H 2.170653 4.235194 2.692727 1.093031 3.440288 37 H 2.163075 4.698834 4.008774 1.093058 2.717735 38 H 3.218271 2.406554 2.732020 3.779860 3.739809 39 H 3.756710 3.871052 2.129956 3.636701 4.938197 40 H 5.147510 5.085142 3.426285 5.612201 6.466897 41 H 5.625432 5.710363 3.426278 5.384621 7.023265 42 H 5.079613 2.871214 3.901878 6.377251 5.615692 43 H 4.945341 5.450591 7.189754 5.795449 3.496489 44 H 6.479655 4.456405 5.010735 7.273046 6.976206 45 H 6.350220 6.885995 8.603130 6.899795 4.855634 46 H 4.565831 5.206486 6.199255 4.622267 3.712163 47 H 8.295857 8.738740 10.421544 8.645781 6.870388 48 H 7.044130 7.508827 8.564965 6.980926 6.135984 16 17 18 19 20 16 C 0.000000 17 C 2.370941 0.000000 18 C 6.639438 6.808787 0.000000 19 C 1.384643 2.782631 7.997857 0.000000 20 C 2.757879 1.391082 8.143990 2.424487 0.000000 21 C 3.728618 4.277368 6.824571 4.484894 4.957188 22 C 6.658059 7.287989 1.372895 8.010816 8.554941 23 C 2.367552 2.385363 8.642277 1.386488 1.385697 24 C 7.912435 7.786962 1.469492 9.262388 9.155543 25 C 4.871841 4.317822 7.243938 5.538494 5.043738 26 C 9.126707 9.146411 2.509387 10.490963 10.511579 27 C 8.108574 7.564151 2.480202 9.408420 8.935155 28 C 10.321153 10.139296 3.778204 11.677585 11.516997 29 C 9.428975 8.731696 3.759679 10.711304 10.091688 30 C 10.461910 9.958817 4.270215 11.782976 11.331831 31 C 11.806583 11.175514 5.698769 13.112892 12.538353 32 H 2.739418 3.853257 4.306245 3.969170 4.820181 33 H 4.135798 4.487794 3.621432 5.466936 5.743587 34 H 2.892951 4.126787 4.780843 4.170267 5.121176 35 H 4.550149 3.833304 4.087279 5.567673 4.983202 36 H 3.352046 2.997175 5.341317 4.132306 3.837705 37 H 4.533156 4.625764 4.294502 5.493835 5.569924 38 H 4.018610 2.902711 4.914984 5.073977 4.222218 39 H 3.351452 1.084171 6.598053 3.866735 2.148454 40 H 2.152487 3.865984 8.651162 1.083408 3.410659 41 H 3.841879 2.165411 8.911444 3.400134 1.084086 42 H 3.652041 4.766450 7.101620 4.335003 5.324395 43 H 7.576940 8.327375 2.219263 8.919357 9.581340 44 H 5.759941 4.868643 7.946710 6.321971 5.500034 45 H 9.251941 9.539905 2.742738 10.619042 10.879558 46 H 7.343184 6.602041 2.667284 8.598002 7.961568 47 H 11.253958 11.170483 4.654072 12.619302 12.546986 48 H 9.766678 8.812209 4.627458 10.993853 10.138462 21 22 23 24 25 21 C 0.000000 22 C 6.875595 0.000000 23 C 5.025609 8.846337 0.000000 24 C 7.817786 2.537219 9.793890 0.000000 25 C 2.087830 7.656601 5.589703 7.935976 0.000000 26 C 8.879782 3.026350 11.097129 1.402641 9.071395 27 C 7.960486 3.772705 9.748546 1.402066 7.722956 28 C 9.914706 4.408810 12.199735 2.424171 9.892683 29 C 9.097522 4.954512 10.981545 2.424697 8.667466 30 C 10.017626 5.214985 12.152390 2.800929 9.712830 31 C 11.243225 6.619874 13.421545 4.229503 10.788102 32 H 4.926926 4.211692 4.840469 5.685827 6.022047 33 H 3.206788 3.817774 6.126565 4.645980 3.868897 34 H 2.645834 4.597946 5.111316 6.043902 4.133827 35 H 6.386284 4.862471 5.721648 4.889375 6.509883 36 H 6.121388 5.778323 4.311721 6.390515 6.558425 37 H 6.986531 4.633937 5.929687 5.353771 7.576777 38 H 3.673242 5.650319 5.123250 5.603959 3.138998 39 H 4.668692 7.268178 3.372567 7.406667 4.265382 40 H 4.995097 8.513682 2.162012 9.979637 6.285622 41 H 5.744264 9.426296 2.144428 9.826323 5.511659 42 H 1.081166 6.947056 5.114384 8.210949 3.147578 43 H 7.612073 1.080670 9.818327 2.946667 8.460963 44 H 3.133434 8.474193 6.179552 8.497398 1.081388 45 H 9.046822 2.730505 11.343313 2.164053 9.465180 46 H 7.337735 4.036366 8.840493 2.146095 6.992729 47 H 10.778153 5.069605 13.191672 3.407474 10.816460 48 H 9.411387 5.896133 11.132040 3.408228 8.753247 26 27 28 29 30 26 C 0.000000 27 C 2.413883 0.000000 28 C 1.384543 2.788143 0.000000 29 C 2.788757 1.385416 2.426499 0.000000 30 C 2.410977 2.410530 1.402171 1.401144 0.000000 31 C 3.716567 3.717154 2.451595 2.451837 1.428575 32 H 6.803999 6.139547 8.071874 7.518153 8.388919 33 H 5.734815 4.944436 6.834214 6.183727 7.031987 34 H 7.077869 6.495341 8.295967 7.803495 8.621162 35 H 6.220203 4.685810 7.161553 5.871286 7.016327 36 H 7.678604 6.363810 8.738356 7.603144 8.709986 37 H 6.502957 5.556222 7.602074 6.805893 7.738647 38 H 6.933771 5.250390 7.787149 6.327448 7.527341 39 H 8.795549 7.004525 9.680457 8.079541 9.366303 40 H 11.149541 10.234004 12.385120 11.564337 12.580175 41 H 11.207296 9.475496 12.139601 10.553729 11.846667 42 H 9.205008 8.514990 10.320633 9.708323 10.554162 43 H 2.919998 4.317735 4.254438 5.317706 5.295523 44 H 9.632069 8.133490 10.341342 8.955769 10.034857 45 H 1.084926 3.403448 2.130730 3.873577 3.387881 46 H 3.392392 1.084228 3.872292 2.147499 3.397236 47 H 2.146740 3.872832 1.084702 3.408924 2.158549 48 H 3.873550 2.148127 3.409029 1.084803 2.157459 31 32 33 34 35 31 C 0.000000 32 H 9.789074 0.000000 33 H 8.348928 3.257026 0.000000 34 H 9.982268 2.600928 1.779576 0.000000 35 H 8.258211 3.058866 4.257390 4.739246 0.000000 36 H 9.989134 2.497693 4.714080 4.523290 1.776373 37 H 9.047847 2.475709 4.854428 4.871272 1.774348 38 H 8.694507 4.031106 2.587425 3.458827 3.480798 39 H 10.514264 4.311512 4.524478 4.585523 3.526248 40 H 13.936855 4.495425 6.144985 4.650215 6.439657 41 H 12.989949 5.799245 6.596899 6.121796 5.543242 42 H 11.826287 4.884833 3.593060 2.545582 6.817444 43 H 6.629681 5.144951 4.655488 5.377702 5.919797 44 H 11.012813 6.954423 4.761867 5.185910 7.105895 45 H 4.580320 6.834214 5.933766 7.094993 6.683201 46 H 4.596385 5.573144 4.458917 5.989478 3.831886 47 H 2.673929 8.949102 7.721299 9.135195 8.179877 48 H 2.674378 8.048402 6.676733 8.328869 6.090462 36 37 38 39 40 36 H 0.000000 37 H 1.772750 0.000000 38 H 3.984510 4.814178 0.000000 39 H 3.152808 4.694315 2.417982 0.000000 40 H 4.937022 6.140848 6.051675 4.950050 0.000000 41 H 4.507334 6.275336 4.772365 2.499622 4.298829 42 H 6.381075 7.157871 4.502701 5.333887 4.624302 43 H 6.814895 5.596455 6.643034 8.328613 9.354503 44 H 7.243572 8.323757 3.663573 4.650433 7.103737 45 H 7.986703 6.711517 7.457975 9.301065 11.188761 46 H 5.535778 4.948870 4.341367 5.986062 9.475993 47 H 9.722836 8.513741 8.816974 10.738186 13.288998 48 H 7.851131 7.221842 6.416924 8.054072 11.904687 41 42 43 44 45 41 H 0.000000 42 H 6.201150 0.000000 43 H 10.471790 7.612249 0.000000 44 H 5.777948 4.164645 9.280355 0.000000 45 H 11.646950 9.249746 2.259979 10.108815 0.000000 46 H 8.455532 7.956347 4.788208 7.378012 4.295897 47 H 13.191216 11.137082 4.704428 11.272460 2.453878 48 H 10.495939 10.111648 6.339124 8.921725 4.958344 46 47 48 46 H 0.000000 47 H 4.956989 0.000000 48 H 2.480791 4.304325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757421 0.0626029 0.0596832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.6175033362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.001403 0.000450 -0.002030 Rot= 1.000000 -0.000066 -0.000000 -0.000061 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3084 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3498 3070. Error on total polarization charges = 0.00935 SCF Done: E(RPBE1PBE) = -1793.74849818 A.U. after 9 cycles NFock= 9 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 -0.000062915 0.000000719 -0.000016558 2 9 0.000062416 -0.000008483 0.000071685 3 9 0.000144939 0.000035944 0.000048764 4 8 0.000014336 0.000027303 0.000060179 5 7 0.000000433 -0.000187990 0.000096160 6 7 -0.000102361 -0.000098420 0.000155243 7 7 -0.000247737 0.000100309 0.000030655 8 7 0.000339402 -0.000291485 -0.000081545 9 7 -0.000092188 -0.000027247 0.000031082 10 6 0.000064341 0.000089545 -0.000084714 11 6 0.000014527 -0.000083806 -0.000019500 12 6 0.000020699 0.000077034 0.000066690 13 6 -0.000045319 0.000001615 0.000007929 14 6 -0.000013974 -0.000089977 -0.000086072 15 6 0.000024358 0.000088675 -0.000057037 16 6 -0.000057357 0.000000030 -0.000058363 17 6 -0.000054865 0.000022514 -0.000045351 18 6 -0.000032795 0.000033577 0.000046455 19 6 0.000102147 0.000024054 0.000051701 20 6 0.000042454 -0.000018253 0.000053165 21 6 -0.000100278 -0.000027864 0.000198671 22 6 0.000095546 0.000002616 -0.000010441 23 6 -0.000210570 -0.000038338 -0.000126175 24 6 0.000095220 -0.000035197 0.000052875 25 6 0.000004608 0.000352401 -0.000253128 26 6 0.000034109 0.000048114 -0.000059330 27 6 0.000020301 0.000044467 -0.000161152 28 6 -0.000131445 -0.000046767 0.000054787 29 6 -0.000038407 -0.000047222 0.000126832 30 6 0.000014594 0.000029720 -0.000094037 31 6 0.000114241 0.000037633 -0.000025210 32 1 -0.000007130 -0.000014778 0.000033988 33 1 0.000014509 -0.000010462 0.000002966 34 1 -0.000039278 -0.000030712 -0.000006019 35 1 -0.000003485 0.000027330 0.000040543 36 1 0.000014111 -0.000007974 -0.000002644 37 1 -0.000003632 -0.000000836 -0.000013641 38 1 -0.000027741 0.000035887 -0.000075122 39 1 0.000037909 0.000016219 0.000037758 40 1 -0.000013617 -0.000004388 -0.000007163 41 1 -0.000022553 0.000000520 -0.000002630 42 1 -0.000024321 -0.000034317 0.000027861 43 1 0.000038362 -0.000013177 -0.000013840 44 1 0.000002517 0.000021532 -0.000029742 45 1 -0.000009494 -0.000009915 0.000035858 46 1 -0.000013031 -0.000008239 0.000029426 47 1 0.000026965 0.000003817 -0.000002581 48 1 0.000011447 0.000014274 -0.000029278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352401 RMS 0.000082400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352510 RMS 0.000052748 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= -2.07D-05 DEPred=-2.08D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 4.2426D-01 1.6708D-01 Trust test= 9.94D-01 RLast= 5.57D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00358 0.00408 0.00678 0.00700 0.00850 Eigenvalues --- 0.00992 0.01155 0.01274 0.01494 0.01690 Eigenvalues --- 0.01697 0.01699 0.01718 0.01794 0.01812 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02464 0.02508 Eigenvalues --- 0.02564 0.02580 0.02882 0.03862 0.04772 Eigenvalues --- 0.04888 0.05180 0.05533 0.05615 0.05684 Eigenvalues --- 0.05843 0.06679 0.07477 0.09244 0.12787 Eigenvalues --- 0.14072 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16033 0.16177 0.16862 Eigenvalues --- 0.17335 0.18939 0.19161 0.21826 0.22224 Eigenvalues --- 0.22507 0.22911 0.23302 0.23619 0.23766 Eigenvalues --- 0.24180 0.24504 0.24600 0.24833 0.24972 Eigenvalues --- 0.25000 0.25000 0.25000 0.25103 0.25416 Eigenvalues --- 0.26177 0.27514 0.28831 0.29284 0.29389 Eigenvalues --- 0.30059 0.31423 0.32478 0.33233 0.34345 Eigenvalues --- 0.34441 0.34456 0.34514 0.34751 0.34942 Eigenvalues --- 0.35310 0.35395 0.35407 0.35460 0.35484 Eigenvalues --- 0.35516 0.35606 0.35812 0.35821 0.35904 Eigenvalues --- 0.36007 0.39663 0.41064 0.41676 0.42380 Eigenvalues --- 0.42907 0.42992 0.44567 0.45413 0.46045 Eigenvalues --- 0.46684 0.46725 0.47345 0.47535 0.47637 Eigenvalues --- 0.47896 0.48130 0.48369 0.49302 0.51948 Eigenvalues --- 0.52871 0.53373 0.55388 0.56858 0.60174 Eigenvalues --- 0.62082 0.64725 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.62495251D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96736 0.13850 0.00775 -0.09679 -0.02599 RFO-DIIS coefs: 0.00917 Iteration 1 RMS(Cart)= 0.00585012 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00001119 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 3.30222 0.00002 -0.00020 0.00028 0.00008 3.30230 R2 3.23312 0.00010 -0.00010 0.00056 0.00046 3.23357 R3 2.55250 0.00009 -0.00010 0.00037 0.00026 2.55276 R4 2.53047 -0.00016 0.00015 -0.00054 -0.00039 2.53008 R5 2.65311 0.00003 -0.00001 -0.00007 -0.00008 2.65303 R6 1.84514 0.00004 -0.00000 0.00006 0.00006 1.84520 R7 2.54989 0.00023 -0.00021 0.00054 0.00032 2.55021 R8 2.73599 -0.00003 0.00007 -0.00020 -0.00012 2.73587 R9 2.53435 -0.00005 0.00002 -0.00000 0.00002 2.53436 R10 2.45311 -0.00015 0.00009 -0.00045 -0.00036 2.45275 R11 2.60071 0.00000 -0.00012 -0.00003 -0.00015 2.60056 R12 2.49989 -0.00005 0.00005 -0.00006 -0.00002 2.49987 R13 2.50046 0.00003 -0.00008 -0.00009 -0.00016 2.50030 R14 2.55585 -0.00003 -0.00006 -0.00015 -0.00020 2.55564 R15 2.19693 -0.00010 0.00000 -0.00014 -0.00014 2.19679 R16 2.94734 0.00014 -0.00054 0.00096 0.00043 2.94777 R17 2.92113 -0.00000 -0.00019 0.00011 -0.00007 2.92105 R18 2.89759 0.00000 -0.00003 -0.00014 -0.00017 2.89742 R19 2.89031 0.00009 -0.00007 0.00022 0.00015 2.89046 R20 2.84304 0.00003 -0.00011 0.00015 0.00005 2.84308 R21 2.06823 0.00003 0.00005 0.00016 0.00021 2.06844 R22 2.06559 0.00001 0.00003 0.00002 0.00005 2.06564 R23 2.05974 0.00002 0.00001 0.00012 0.00013 2.05987 R24 2.63621 -0.00004 0.00008 -0.00023 -0.00016 2.63606 R25 2.63853 -0.00001 -0.00010 -0.00004 -0.00014 2.63839 R26 2.06171 -0.00002 0.00004 -0.00014 -0.00010 2.06161 R27 2.06553 -0.00001 -0.00001 0.00003 0.00002 2.06555 R28 2.06558 -0.00000 0.00002 -0.00000 0.00002 2.06560 R29 2.61660 -0.00005 0.00006 -0.00016 -0.00010 2.61650 R30 2.62876 0.00000 0.00005 -0.00004 0.00001 2.62877 R31 2.04879 0.00000 0.00000 0.00003 0.00003 2.04882 R32 2.59440 -0.00005 0.00008 -0.00015 -0.00007 2.59433 R33 2.77694 0.00004 -0.00006 0.00014 0.00008 2.77701 R34 2.62008 0.00006 -0.00009 0.00021 0.00012 2.62020 R35 2.04734 0.00000 -0.00002 0.00001 -0.00001 2.04733 R36 2.61859 0.00000 -0.00007 0.00005 -0.00002 2.61857 R37 2.04863 0.00001 -0.00004 0.00003 -0.00000 2.04862 R38 2.04311 0.00004 -0.00004 0.00017 0.00013 2.04324 R39 2.04217 0.00001 -0.00004 0.00004 -0.00000 2.04217 R40 2.65061 -0.00004 0.00000 -0.00021 -0.00021 2.65040 R41 2.64952 0.00007 -0.00018 0.00015 -0.00003 2.64949 R42 2.04353 0.00004 -0.00005 0.00015 0.00009 2.04362 R43 2.61641 -0.00007 0.00006 -0.00019 -0.00013 2.61628 R44 2.05021 0.00004 -0.00002 0.00018 0.00016 2.05037 R45 2.61806 -0.00005 0.00009 -0.00012 -0.00003 2.61803 R46 2.04889 -0.00001 0.00004 0.00000 0.00004 2.04894 R47 2.64972 0.00005 -0.00010 0.00007 -0.00004 2.64968 R48 2.04979 0.00002 -0.00002 0.00009 0.00006 2.04985 R49 2.64778 -0.00002 -0.00004 -0.00010 -0.00014 2.64764 R50 2.04998 0.00003 -0.00004 0.00012 0.00008 2.05006 R51 2.69962 0.00002 0.00006 0.00013 0.00018 2.69980 A1 1.56331 0.00003 -0.00007 0.00011 0.00004 1.56336 A2 1.87035 0.00009 -0.00042 0.00093 0.00051 1.87087 A3 2.09677 0.00009 -0.00009 0.00037 0.00028 2.09705 A4 1.91088 -0.00007 0.00011 -0.00040 -0.00029 1.91059 A5 2.27455 -0.00002 -0.00003 0.00008 0.00004 2.27459 A6 1.95568 0.00011 -0.00018 0.00060 0.00043 1.95611 A7 1.79257 0.00021 -0.00053 0.00136 0.00083 1.79340 A8 1.79019 0.00035 -0.00071 0.00193 0.00122 1.79141 A9 1.87348 0.00005 -0.00037 0.00102 0.00065 1.87413 A10 1.90492 0.00001 -0.00033 0.00052 0.00019 1.90511 A11 1.93143 0.00001 0.00014 0.00016 0.00030 1.93173 A12 1.91949 -0.00003 -0.00009 0.00005 -0.00005 1.91944 A13 1.90850 -0.00002 0.00042 -0.00104 -0.00062 1.90788 A14 1.92536 -0.00002 0.00022 -0.00066 -0.00044 1.92492 A15 1.94109 0.00003 0.00013 -0.00019 -0.00006 1.94103 A16 1.96900 -0.00002 -0.00038 0.00033 -0.00005 1.96895 A17 1.85561 -0.00001 0.00011 -0.00016 -0.00005 1.85556 A18 1.91964 0.00002 -0.00006 0.00028 0.00023 1.91987 A19 1.90135 0.00000 0.00015 0.00012 0.00027 1.90162 A20 1.87378 -0.00002 0.00007 -0.00041 -0.00035 1.87343 A21 1.94420 0.00002 -0.00023 0.00035 0.00013 1.94433 A22 1.89318 0.00002 0.00007 0.00023 0.00030 1.89348 A23 1.87815 -0.00002 0.00007 -0.00014 -0.00007 1.87809 A24 1.89533 -0.00002 0.00001 -0.00037 -0.00036 1.89497 A25 1.94597 -0.00002 0.00014 -0.00039 -0.00025 1.94572 A26 1.90610 0.00002 -0.00006 0.00033 0.00027 1.90637 A27 2.14768 -0.00011 0.00004 -0.00046 -0.00042 2.14726 A28 2.10575 0.00007 -0.00004 0.00028 0.00024 2.10600 A29 2.02974 0.00004 -0.00000 0.00018 0.00018 2.02992 A30 1.92439 -0.00007 0.00014 -0.00094 -0.00080 1.92359 A31 1.93075 0.00003 0.00000 0.00014 0.00014 1.93089 A32 1.92025 0.00002 -0.00001 0.00025 0.00024 1.92049 A33 1.89975 0.00002 -0.00004 0.00021 0.00017 1.89991 A34 1.89653 0.00002 -0.00009 0.00023 0.00014 1.89667 A35 1.89146 -0.00001 -0.00000 0.00013 0.00013 1.89158 A36 1.98275 -0.00006 0.00018 -0.00041 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2.14376 0.00008 -0.00003 0.00034 0.00031 2.14407 A56 2.21168 0.00009 -0.00034 0.00055 0.00022 2.21189 A57 1.92219 -0.00006 0.00003 -0.00019 -0.00016 1.92203 A58 2.10731 0.00006 -0.00012 0.00046 0.00033 2.10764 A59 2.25367 -0.00000 0.00010 -0.00027 -0.00017 2.25350 A60 2.06907 0.00000 -0.00004 0.00005 0.00001 2.06908 A61 2.08499 0.00003 -0.00002 0.00019 0.00017 2.08516 A62 2.12912 -0.00003 0.00006 -0.00024 -0.00018 2.12894 A63 2.12522 -0.00001 0.00016 0.00006 0.00023 2.12545 A64 2.08486 -0.00001 -0.00007 -0.00018 -0.00026 2.08460 A65 2.07311 0.00002 -0.00009 0.00012 0.00003 2.07313 A66 2.00339 -0.00033 0.00076 -0.00199 -0.00123 2.00216 A67 2.12250 0.00015 -0.00034 0.00096 0.00062 2.12312 A68 2.15729 0.00017 -0.00042 0.00103 0.00061 2.15790 A69 2.10939 -0.00001 0.00005 -0.00007 -0.00001 2.10938 A70 2.10082 -0.00000 0.00000 -0.00011 -0.00011 2.10071 A71 2.07295 0.00001 -0.00006 0.00018 0.00012 2.07307 A72 2.10979 -0.00003 0.00005 -0.00025 -0.00020 2.10959 A73 2.07334 -0.00002 0.00002 -0.00035 -0.00034 2.07300 A74 2.10006 0.00005 -0.00007 0.00061 0.00054 2.10060 A75 2.09095 0.00003 0.00003 0.00019 0.00022 2.09116 A76 2.09945 0.00000 0.00001 0.00018 0.00019 2.09964 A77 2.09278 -0.00003 -0.00003 -0.00037 -0.00040 2.09237 A78 2.09051 0.00003 0.00004 0.00030 0.00034 2.09085 A79 2.10031 -0.00000 -0.00002 0.00005 0.00003 2.10034 A80 2.09237 -0.00002 -0.00002 -0.00035 -0.00037 2.09200 A81 2.09262 -0.00003 -0.00008 -0.00029 -0.00037 2.09225 A82 2.09448 0.00000 0.00006 0.00004 0.00010 2.09459 A83 2.09608 0.00003 0.00002 0.00025 0.00027 2.09635 A84 3.14099 0.00002 0.00005 0.00094 0.00099 3.14198 A85 3.14116 0.00000 -0.00001 0.00028 0.00027 3.14143 D1 0.00646 0.00000 0.00001 0.00005 0.00006 0.00652 D2 3.12380 -0.00001 0.00047 -0.00054 -0.00007 3.12374 D3 -0.00460 0.00000 -0.00020 0.00049 0.00029 -0.00430 D4 3.13121 0.00001 -0.00017 0.00071 0.00054 3.13174 D5 -2.80055 -0.00003 0.00008 -0.00255 -0.00247 -2.80302 D6 -0.72076 -0.00003 -0.00043 -0.00163 -0.00205 -0.72281 D7 1.40121 -0.00004 -0.00029 -0.00200 -0.00229 1.39892 D8 3.09926 0.00004 0.00024 0.00127 0.00151 3.10077 D9 0.00071 0.00003 0.00063 0.00017 0.00080 0.00151 D10 -0.99400 0.00001 0.00149 0.00014 0.00163 -0.99237 D11 1.09110 0.00001 0.00140 0.00005 0.00146 1.09256 D12 -3.13198 0.00003 0.00141 0.00050 0.00191 -3.13007 D13 2.09437 0.00002 0.00101 0.00149 0.00250 2.09687 D14 -2.10371 0.00002 0.00093 0.00140 0.00233 -2.10138 D15 -0.04361 0.00004 0.00093 0.00185 0.00278 -0.04083 D16 -0.00613 -0.00003 -0.00062 -0.00000 -0.00062 -0.00676 D17 -3.13960 -0.00001 -0.00030 -0.00024 -0.00054 -3.14014 D18 -3.09890 -0.00004 -0.00018 -0.00126 -0.00144 -3.10034 D19 0.05081 -0.00002 0.00014 -0.00149 -0.00135 0.04946 D20 -0.00636 -0.00001 0.00019 -0.00058 -0.00039 -0.00675 D21 -3.12238 0.00000 -0.00029 0.00002 -0.00027 -3.12265 D22 0.00274 0.00001 -0.00036 0.00100 0.00064 0.00338 D23 -3.13364 -0.00000 -0.00004 -0.00004 -0.00008 -3.13372 D24 0.00497 -0.00003 -0.00046 -0.00028 -0.00074 0.00423 D25 3.14097 -0.00000 -0.00020 0.00009 -0.00011 3.14086 D26 0.00849 0.00001 0.00030 -0.00015 0.00016 0.00865 D27 3.14157 -0.00000 -0.00002 0.00010 0.00007 -3.14154 D28 -0.00851 0.00001 0.00011 0.00028 0.00039 -0.00813 D29 3.13880 -0.00001 -0.00015 -0.00011 -0.00026 3.13854 D30 -0.92178 0.00001 0.00463 0.00042 0.00506 -0.91673 D31 1.24472 0.00004 0.00437 0.00090 0.00527 1.24999 D32 -2.98917 -0.00001 0.00431 0.00048 0.00479 -2.98438 D33 -2.99220 -0.00001 0.00530 -0.00082 0.00448 -2.98772 D34 -0.82569 0.00002 0.00504 -0.00035 0.00469 -0.82100 D35 1.22360 -0.00003 0.00498 -0.00077 0.00421 1.22782 D36 1.17430 0.00004 0.00482 0.00063 0.00545 1.17975 D37 -2.94238 0.00007 0.00456 0.00111 0.00566 -2.93672 D38 -0.89309 0.00003 0.00450 0.00068 0.00518 -0.88791 D39 1.16757 0.00001 0.00029 -0.00012 0.00017 1.16774 D40 -0.91626 -0.00001 0.00033 -0.00038 -0.00005 -0.91631 D41 -3.01716 -0.00001 0.00031 -0.00031 0.00000 -3.01715 D42 -3.06464 0.00005 -0.00041 0.00145 0.00104 -3.06360 D43 1.13472 0.00003 -0.00037 0.00119 0.00082 1.13554 D44 -0.96618 0.00004 -0.00039 0.00126 0.00087 -0.96531 D45 -0.95807 -0.00000 0.00019 -0.00024 -0.00004 -0.95811 D46 -3.04190 -0.00002 0.00024 -0.00050 -0.00027 -3.04216 D47 1.14039 -0.00002 0.00022 -0.00044 -0.00022 1.14017 D48 -3.09215 0.00001 -0.00081 0.00037 -0.00044 -3.09260 D49 0.05448 0.00001 -0.00057 0.00020 -0.00037 0.05411 D50 1.13086 -0.00004 -0.00070 -0.00034 -0.00104 1.12982 D51 -2.00570 -0.00005 -0.00046 -0.00051 -0.00096 -2.00666 D52 -0.98227 0.00001 -0.00099 0.00069 -0.00030 -0.98257 D53 2.16435 0.00001 -0.00075 0.00053 -0.00023 2.16413 D54 1.12494 0.00000 -0.00088 0.00115 0.00027 1.12521 D55 -0.97737 0.00000 -0.00092 0.00141 0.00049 -0.97688 D56 -3.06668 -0.00001 -0.00091 0.00101 0.00009 -3.06658 D57 -1.06928 -0.00000 -0.00044 0.00065 0.00021 -1.06907 D58 3.11159 0.00000 -0.00048 0.00091 0.00044 3.11203 D59 1.02229 -0.00001 -0.00047 0.00051 0.00004 1.02233 D60 -3.11859 0.00001 -0.00057 0.00092 0.00034 -3.11825 D61 1.06227 0.00001 -0.00061 0.00118 0.00057 1.06284 D62 -1.02703 -0.00000 -0.00061 0.00077 0.00017 -1.02686 D63 1.92959 -0.00003 -0.00089 -0.00100 -0.00189 1.92770 D64 -1.23930 -0.00004 -0.00037 -0.00166 -0.00203 -1.24133 D65 -2.17534 0.00000 -0.00105 -0.00079 -0.00184 -2.17717 D66 0.93895 -0.00001 -0.00052 -0.00145 -0.00198 0.93698 D67 -0.10896 0.00000 -0.00086 -0.00073 -0.00159 -0.11054 D68 3.00534 -0.00001 -0.00034 -0.00139 -0.00173 3.00361 D69 -0.00044 -0.00000 -0.00014 0.00016 0.00002 -0.00042 D70 -3.14138 -0.00000 0.00007 -0.00004 0.00003 -3.14136 D71 3.13632 0.00000 -0.00037 0.00032 -0.00005 3.13627 D72 -0.00462 0.00000 -0.00016 0.00011 -0.00004 -0.00467 D73 3.14084 -0.00000 0.00002 -0.00031 -0.00029 3.14055 D74 0.00771 -0.00001 0.00013 -0.00041 -0.00028 0.00743 D75 0.00396 -0.00001 0.00024 -0.00047 -0.00022 0.00373 D76 -3.12918 -0.00001 0.00035 -0.00056 -0.00021 -3.12939 D77 -3.13900 0.00000 0.00019 0.00003 0.00021 -3.13879 D78 0.00280 0.00000 0.00013 -0.00003 0.00011 0.00290 D79 0.00196 0.00000 -0.00002 0.00023 0.00021 0.00216 D80 -3.13943 0.00000 -0.00007 0.00017 0.00010 -3.13933 D81 -0.00074 0.00001 -0.00015 0.00046 0.00031 -0.00043 D82 -3.14091 -0.00000 -0.00002 -0.00005 -0.00007 -3.14098 D83 3.13222 0.00001 -0.00026 0.00055 0.00029 3.13251 D84 -0.00795 0.00000 -0.00013 0.00004 -0.00009 -0.00804 D85 0.00216 -0.00001 0.00036 -0.00094 -0.00058 0.00158 D86 -3.13302 -0.00002 0.00032 -0.00118 -0.00085 -3.13388 D87 3.13808 0.00000 0.00001 0.00018 0.00020 3.13828 D88 0.00290 -0.00000 -0.00002 -0.00006 -0.00008 0.00283 D89 -3.03265 -0.00002 -0.00063 -0.00118 -0.00182 -3.03447 D90 0.10921 -0.00001 -0.00068 -0.00086 -0.00154 0.10767 D91 0.11483 -0.00003 -0.00028 -0.00235 -0.00262 0.11220 D92 -3.02650 -0.00003 -0.00033 -0.00202 -0.00235 -3.02884 D93 3.14143 0.00001 -0.00010 0.00035 0.00026 -3.14149 D94 0.00160 -0.00000 0.00013 -0.00024 -0.00012 0.00149 D95 -0.00037 0.00001 -0.00004 0.00041 0.00037 0.00000 D96 -3.14020 -0.00000 0.00018 -0.00019 -0.00001 -3.14021 D97 3.14119 -0.00001 0.00018 -0.00069 -0.00051 3.14068 D98 -0.00218 -0.00000 -0.00005 -0.00008 -0.00013 -0.00231 D99 -0.00181 -0.00000 0.00005 -0.00018 -0.00013 -0.00194 D100 3.13801 0.00001 -0.00018 0.00042 0.00024 3.13825 D101 -3.13606 0.00000 -0.00006 0.00017 0.00011 -3.13595 D102 0.01370 -0.00000 -0.00007 0.00016 0.00009 0.01379 D103 0.00526 -0.00000 -0.00001 -0.00015 -0.00016 0.00510 D104 -3.12816 -0.00001 -0.00002 -0.00017 -0.00019 -3.12835 D105 3.13718 -0.00000 0.00004 -0.00021 -0.00016 3.13702 D106 -0.00241 -0.00000 0.00005 -0.00020 -0.00015 -0.00257 D107 -0.00415 0.00000 -0.00001 0.00011 0.00010 -0.00404 D108 3.13944 0.00000 -0.00000 0.00012 0.00011 3.13956 D109 -0.00282 0.00000 0.00001 0.00012 0.00012 -0.00270 D110 -3.14034 -0.00000 0.00002 0.00000 0.00002 -3.14033 D111 3.13073 0.00000 0.00002 0.00013 0.00015 3.13088 D112 -0.00679 0.00000 0.00003 0.00002 0.00004 -0.00675 D113 0.00061 -0.00000 0.00002 -0.00003 -0.00001 0.00060 D114 -3.13965 -0.00000 -0.00002 0.00001 -0.00000 -3.13965 D115 3.14018 -0.00000 0.00001 -0.00004 -0.00003 3.14015 D116 -0.00008 -0.00000 -0.00002 0.00001 -0.00002 -0.00010 D117 -0.00081 -0.00000 -0.00000 -0.00003 -0.00003 -0.00084 D118 -3.14067 -0.00000 0.00005 -0.00019 -0.00014 -3.14081 D119 3.13673 0.00000 -0.00001 0.00008 0.00008 3.13681 D120 -0.00313 -0.00000 0.00004 -0.00007 -0.00003 -0.00316 D121 0.00190 -0.00000 -0.00001 -0.00001 -0.00003 0.00188 D122 -3.14142 0.00000 -0.00006 0.00014 0.00008 -3.14134 D123 -3.14101 -0.00000 0.00002 -0.00006 -0.00003 -3.14105 D124 -0.00116 0.00000 -0.00002 0.00010 0.00008 -0.00108 Item Value Threshold Converged? Maximum Force 0.000353 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.026047 0.000006 NO RMS Displacement 0.005850 0.000004 NO Predicted change in Energy=-2.310127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748021 -1.706069 2.572245 2 9 0 -3.561485 -1.105488 1.742882 3 9 0 -7.001511 -1.094160 -1.423753 4 8 0 -0.862533 0.272533 -1.260775 5 7 0 -2.119715 2.035332 0.716638 6 7 0 1.547058 -1.025746 0.237189 7 7 0 -1.812195 2.734055 -0.396196 8 7 0 -3.501798 3.731567 0.710692 9 7 0 8.638888 0.957432 -1.670019 10 6 0 -1.551406 -0.214964 -0.138813 11 6 0 -0.886678 -1.567180 0.264813 12 6 0 -1.422233 0.802820 1.017384 13 6 0 -3.028367 -0.455693 -0.472707 14 6 0 -0.803989 -2.521034 -0.928039 15 6 0 0.476493 -1.387669 0.875586 16 6 0 -3.960995 -0.885715 0.471298 17 6 0 -3.507437 -0.254339 -1.768567 18 6 0 2.647501 -0.971534 1.061743 19 6 0 -5.297179 -1.107318 0.183905 20 6 0 -4.840024 -0.463755 -2.108387 21 6 0 -3.129437 2.640210 1.359448 22 6 0 2.399937 -1.308593 2.369355 23 6 0 -5.714095 -0.887158 -1.120026 24 6 0 3.941933 -0.567479 0.495430 25 6 0 -2.670749 3.739682 -0.356195 26 6 0 5.124242 -0.613233 1.248517 27 6 0 4.004317 -0.122533 -0.832681 28 6 0 6.332602 -0.221682 0.697763 29 6 0 5.207951 0.270615 -1.394852 30 6 0 6.381376 0.224221 -0.630702 31 6 0 7.626211 0.628357 -1.203557 32 1 0 -1.531377 -2.010317 1.030371 33 1 0 -0.363255 1.030695 1.163967 34 1 0 -1.836147 0.407673 1.945129 35 1 0 -0.146227 -2.109432 -1.694931 36 1 0 -1.794344 -2.682405 -1.361514 37 1 0 -0.406267 -3.487511 -0.607834 38 1 0 -1.053174 1.228102 -1.323783 39 1 0 -2.800163 0.068855 -2.524060 40 1 0 -5.984555 -1.439588 0.952584 41 1 0 -5.199922 -0.304456 -3.118504 42 1 0 -3.547891 2.261756 2.281805 43 1 0 3.082589 -1.339064 3.206552 44 1 0 -2.688201 4.501685 -1.123366 45 1 0 5.107500 -0.964937 2.274807 46 1 0 3.090546 -0.089027 -1.415348 47 1 0 7.241744 -0.261864 1.288099 48 1 0 5.246038 0.615168 -2.422820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429490 0.000000 3 F 8.740577 4.675627 0.000000 4 O 4.604432 4.266760 6.291380 0.000000 5 N 5.066090 3.605083 6.181175 2.932257 0.000000 6 N 2.560037 5.326414 8.708700 3.120185 4.800551 7 N 5.922926 4.730514 6.529939 2.776409 1.349512 8 N 7.148022 4.946319 6.331784 4.776747 2.188013 9 N 9.346487 12.835600 15.776304 9.534860 11.072738 10 C 3.854945 2.893826 5.668130 1.403922 2.473581 11 C 2.831215 3.090703 6.361304 2.390093 3.834400 12 C 3.663621 2.957091 6.378560 2.405094 1.447762 13 C 5.009619 2.369659 4.134973 2.417065 2.906096 14 C 3.914702 4.091623 6.378948 2.813922 5.019618 15 C 1.747501 4.139697 7.829026 3.018825 4.299127 16 C 5.221283 1.350864 3.588789 3.733910 3.461649 17 C 6.249727 3.613537 3.610091 2.744260 3.653027 18 C 2.535583 6.247672 9.964746 4.388865 5.646830 19 C 6.527413 2.333034 2.342965 4.863864 4.500703 20 C 7.394451 4.108376 2.353330 4.132917 4.650407 21 C 5.949429 3.789979 6.056788 4.196465 1.341126 22 C 1.711134 5.997689 10.140063 5.130450 5.860082 23 C 7.487484 3.588543 1.338858 4.990225 4.983357 24 C 3.976257 7.625410 11.122933 5.183895 6.600540 25 C 7.065405 5.354923 6.577325 4.013606 2.087922 26 C 4.700836 8.713700 12.426029 6.551534 7.731281 27 C 4.970370 8.052396 11.064433 4.901589 6.675368 28 C 6.074919 9.988311 13.529990 7.473292 8.748493 29 C 6.287775 9.414991 12.285537 6.071965 7.827344 30 C 6.761626 10.308371 13.471033 7.271420 8.795681 31 C 8.186314 11.698388 14.730439 8.496391 10.032438 32 H 2.768682 2.334037 6.065018 3.302742 4.100225 33 H 3.272317 3.889357 7.434901 2.589105 2.072330 34 H 3.396926 2.303769 6.347114 3.353209 2.058852 35 H 4.378490 4.948782 6.935361 2.524944 5.185497 36 H 4.784487 3.904706 5.444354 3.100012 5.165425 37 H 3.823457 4.599490 7.063364 3.843494 5.932279 38 H 5.199298 4.598011 6.386361 0.976436 2.439764 39 H 6.458506 4.490600 4.496066 2.322021 3.851255 40 H 6.929783 2.570498 2.607777 5.836559 5.202665 41 H 8.350279 5.192225 2.596447 4.753631 5.447072 42 H 5.855156 3.410125 6.076250 4.870116 2.130892 43 H 2.446885 6.807394 11.099045 6.173998 6.682080 44 H 8.000086 6.357546 7.071658 4.608435 3.129168 45 H 4.432020 8.686426 12.661919 7.047905 7.978856 46 H 4.899301 7.433514 10.141991 3.972588 6.017066 47 H 6.775190 10.845658 14.522988 8.512441 9.656117 48 H 7.111328 9.893746 12.406547 6.227551 8.131875 6 7 8 9 10 6 N 0.000000 7 N 5.081522 0.000000 8 N 6.953213 2.252773 0.000000 9 N 7.606871 10.677272 12.679110 0.000000 10 C 3.224783 2.971695 4.483390 10.371171 0.000000 11 C 2.493389 4.449061 5.925739 10.042591 1.559893 12 C 3.573380 2.424860 3.605025 10.414998 1.545756 13 C 4.665129 3.414590 4.376953 11.813353 1.533248 14 C 3.020110 5.377295 7.004186 10.090499 2.549405 15 C 1.297941 4.883046 6.485411 8.865906 2.552767 16 C 5.514804 4.297979 4.646230 12.912764 2.574541 17 C 5.492362 3.699696 4.694060 12.207018 2.546311 18 C 1.376155 5.978785 7.749598 6.861498 4.432218 19 C 6.844931 5.218983 5.188034 14.209651 3.864099 20 C 6.827326 4.724970 5.228650 13.560716 3.841370 21 C 6.047173 2.196865 1.323100 12.267961 3.589845 22 C 2.313771 6.460134 7.936299 7.770194 4.806251 23 C 7.388205 5.372331 5.438603 14.481475 4.329272 24 C 2.451963 6.693662 8.598677 5.392208 5.541056 25 C 6.391502 1.322875 1.352389 11.720705 4.115751 26 C 3.740213 7.875505 9.673422 4.830898 6.829903 27 C 2.828168 6.494800 8.577753 4.831843 5.599648 28 C 4.874431 8.733319 10.599234 3.509367 7.928272 29 C 4.212629 7.506551 9.605791 3.509809 6.892194 30 C 5.068164 8.572565 10.572508 2.591165 7.960143 31 C 6.462810 9.704087 11.710117 1.162493 9.277582 32 H 3.327954 4.962159 6.078979 10.933157 2.142589 33 H 2.955869 2.726715 4.165407 9.437977 2.158844 34 H 4.051892 3.300672 3.917460 11.094949 2.193529 35 H 2.788311 5.284083 7.152911 9.305080 2.825781 36 H 4.057750 5.501836 6.953306 11.054226 2.764467 37 H 3.254202 6.381953 7.964666 10.134129 3.498699 38 H 3.778581 1.924689 4.049961 9.702021 1.932570 39 H 5.265072 3.550659 4.936737 11.505253 2.707277 40 H 7.576823 6.053684 5.741379 15.048881 4.726908 41 H 7.569853 5.302849 5.816859 13.971511 4.711500 42 H 6.398955 3.226049 2.151944 12.877723 3.997435 43 H 3.357550 7.316353 8.677256 7.741272 5.824860 44 H 7.095141 2.102540 2.149137 11.881224 4.950598 45 H 4.102722 8.288485 9.930942 5.632748 7.122433 46 H 2.447585 5.748507 7.910497 5.651905 4.815924 47 H 5.841008 9.684328 11.476261 3.491297 8.908298 48 H 4.842593 7.643007 9.800789 3.492174 7.218799 11 12 13 14 15 11 C 0.000000 12 C 2.543636 0.000000 13 C 2.523127 2.526636 0.000000 14 C 1.529565 3.900628 3.069335 0.000000 15 C 1.504494 2.902328 3.869175 2.485400 0.000000 16 C 3.155703 3.097527 1.394941 3.820877 4.484050 17 C 3.567430 3.636919 1.396175 3.626709 4.914028 18 C 3.671554 4.439936 5.902212 4.274689 2.218355 19 C 4.435148 4.399832 2.450156 4.839811 5.821710 20 C 4.741157 4.801661 2.440823 4.681367 6.166285 21 C 4.891864 2.531315 3.598836 6.105632 5.427768 22 C 3.911241 4.571091 6.186375 4.754783 2.436644 23 C 5.067954 5.083761 2.796125 5.178373 6.523523 24 C 4.936403 5.560974 7.038101 5.326013 3.581411 25 C 5.633059 3.474287 4.212201 6.558076 6.141022 26 C 6.165131 6.701862 8.333814 6.597046 4.726563 27 C 5.216640 5.807449 7.049767 5.374170 4.118773 28 C 7.356345 7.828744 9.436763 7.672104 5.973706 29 C 6.578486 7.075413 8.319544 6.644896 5.503771 30 C 7.538944 7.996704 9.435598 7.697682 6.303550 31 C 8.913236 9.318657 10.734493 9.003491 7.713992 32 H 1.094571 2.815284 2.630034 2.150650 2.107887 33 H 2.798465 1.093091 3.462784 4.145541 2.576204 34 H 2.761341 1.090036 2.830675 4.230576 3.116967 35 H 2.164000 4.179240 3.540538 1.090958 2.741583 36 H 2.170834 4.236084 2.696486 1.093043 3.440589 37 H 2.163326 4.698985 4.010685 1.093066 2.718296 38 H 3.219466 2.407931 2.731462 3.778191 3.744245 39 H 3.757107 3.870300 2.129619 3.638615 4.941208 40 H 5.145644 5.084031 3.426157 5.616452 6.461715 41 H 5.625422 5.709865 3.426188 5.388467 7.024798 42 H 5.080459 2.871529 3.904071 6.380217 5.611722 43 H 4.945802 5.447344 7.187564 5.796326 3.496785 44 H 6.481022 4.457251 5.011454 7.273719 6.978223 45 H 6.350822 6.880661 8.602354 6.901113 4.856207 46 H 4.563572 5.203724 6.201944 4.617308 3.710542 47 H 8.295915 8.733346 10.421765 8.645747 6.870679 48 H 7.042459 7.505735 8.568283 6.976601 6.135097 16 17 18 19 20 16 C 0.000000 17 C 2.370938 0.000000 18 C 6.635376 6.812362 0.000000 19 C 1.384590 2.782607 7.994184 0.000000 20 C 2.757810 1.391087 8.146815 2.424411 0.000000 21 C 3.729939 4.278525 6.819555 4.486087 4.958487 22 C 6.651534 7.289095 1.372860 8.003893 8.554587 23 C 2.367630 2.385457 8.641962 1.386552 1.385686 24 C 7.909370 7.792101 1.469532 9.260112 9.160425 25 C 4.872758 4.318223 7.244990 5.539247 5.044286 26 C 9.122491 9.150818 2.509484 10.487303 10.515595 27 C 8.107343 7.570977 2.480039 9.408564 8.942384 28 C 10.317479 10.144467 3.778192 11.674768 11.522181 29 C 9.428107 8.739178 3.759481 10.712093 10.100012 30 C 10.459972 9.965559 4.270366 11.782412 11.339166 31 C 11.805122 11.182866 5.699017 13.113033 12.546651 32 H 2.735021 3.849977 4.306166 3.963986 4.815683 33 H 4.134749 4.487421 3.617184 5.465824 5.743096 34 H 2.891368 4.125895 4.773435 4.168435 5.119928 35 H 4.554392 3.839859 4.086438 5.573739 4.991085 36 H 3.358820 2.999313 5.341276 4.139937 3.841405 37 H 4.535413 4.627954 4.294546 5.496654 5.572519 38 H 4.018204 2.901528 4.921802 5.073351 4.221163 39 H 3.351254 1.084186 6.604350 3.866723 2.148835 40 H 2.152488 3.865953 8.645425 1.083400 3.410534 41 H 3.841807 2.165490 8.916361 3.399993 1.084084 42 H 3.654471 4.768425 7.094054 4.337262 5.326519 43 H 7.569625 8.328078 2.219141 8.911264 9.580321 44 H 5.760819 4.869003 7.949877 6.322708 5.500564 45 H 9.246433 9.543110 2.742839 10.613647 10.881949 46 H 7.342913 6.609498 2.666662 8.599329 7.969609 47 H 11.249788 11.175337 4.654239 12.615809 12.551733 48 H 9.767192 8.820851 4.627332 10.996428 10.148478 21 22 23 24 25 21 C 0.000000 22 C 6.869275 0.000000 23 C 5.026984 8.842562 0.000000 24 C 7.812814 2.537439 9.795446 0.000000 25 C 2.088698 7.656733 5.590442 7.937535 0.000000 26 C 8.872452 3.026820 11.097503 1.402529 9.071099 27 C 7.957928 3.772772 9.752679 1.402051 7.726593 28 C 9.907494 4.409246 12.201234 2.424008 9.892601 29 C 9.094679 4.954603 10.986676 2.424535 8.671052 30 C 10.012655 5.215527 12.156275 2.801044 9.714669 31 C 11.238350 6.620530 13.426374 4.229715 10.790077 32 H 4.928437 4.211950 4.835372 5.685513 6.023556 33 H 3.206325 3.815817 6.125869 4.640662 3.869629 34 H 2.645722 4.590201 5.109818 6.036453 4.134602 35 H 6.386538 4.862377 5.729364 4.887571 6.509805 36 H 6.125058 5.779164 4.318064 6.389525 6.559112 37 H 6.988192 4.635312 5.932724 5.352628 7.577831 38 H 3.674866 5.656684 5.122501 5.611127 3.140192 39 H 4.669253 7.272133 3.372872 7.414722 4.265133 40 H 4.996198 8.504358 2.161953 9.975205 6.286418 41 H 5.745435 9.427764 2.144255 9.833779 5.511998 42 H 1.081237 6.937703 5.116693 8.203241 3.148442 43 H 7.604978 1.080668 9.813519 2.946863 8.460953 44 H 3.134348 8.476295 6.180264 8.501506 1.081436 45 H 9.037815 2.730922 11.341863 2.163955 9.463443 46 H 7.337330 4.035871 8.845673 2.145891 6.998095 47 H 10.769797 5.070291 13.192567 3.407415 10.815433 48 H 9.410363 5.896278 11.139065 3.408156 8.758370 26 27 28 29 30 26 C 0.000000 27 C 2.413794 0.000000 28 C 1.384477 2.788010 0.000000 29 C 2.788475 1.385401 2.426156 0.000000 30 C 2.411054 2.410694 1.402151 1.401072 0.000000 31 C 3.716728 3.717459 2.451736 2.452051 1.428672 32 H 6.804167 6.138289 8.071679 7.516841 8.388324 33 H 5.729072 4.938848 6.827905 6.177670 7.025758 34 H 7.069267 6.489096 8.287369 7.797024 8.613725 35 H 6.219352 4.681694 7.159875 5.867018 7.013425 36 H 7.678578 6.360588 8.737450 7.599577 8.707753 37 H 6.503387 5.552196 7.601485 6.801643 7.736251 38 H 6.940296 5.257720 7.793473 6.334314 7.533968 39 H 8.803055 7.014153 9.688754 8.089853 9.376012 40 H 11.143420 10.232271 12.379846 11.563193 12.577412 41 H 11.214034 9.485573 12.147833 10.565297 11.857281 42 H 9.194517 8.510035 10.310228 9.702949 10.546307 43 H 2.920459 4.317978 4.255015 5.318002 5.296261 44 H 9.634442 8.139882 10.344158 8.962415 10.039753 45 H 1.085010 3.403401 2.130814 3.873380 3.388043 46 H 3.392180 1.084251 3.872178 2.147829 3.397551 47 H 2.146822 3.872732 1.084735 3.408529 2.158312 48 H 3.873308 2.148166 3.408662 1.084844 2.157201 31 32 33 34 35 31 C 0.000000 32 H 9.788486 0.000000 33 H 8.342578 3.260385 0.000000 34 H 9.974927 2.603141 1.779827 0.000000 35 H 8.255164 3.058714 4.252151 4.737265 0.000000 36 H 9.986639 2.498392 4.713086 4.525949 1.776444 37 H 9.045218 2.476225 4.853382 4.871821 1.774402 38 H 8.700913 4.032131 2.589181 3.460049 3.478424 39 H 10.524545 4.308916 4.523848 4.584515 3.532105 40 H 13.934787 4.490276 6.143777 4.648312 6.445471 41 H 13.001802 5.794941 6.596630 6.120661 5.551966 42 H 11.818473 4.887026 3.592629 2.545789 6.818579 43 H 6.630559 5.145389 4.654219 5.369940 5.919735 44 H 11.017994 6.955789 4.762881 5.186771 7.105996 45 H 4.580558 6.834919 5.928378 7.085689 6.683587 46 H 4.596929 5.570912 4.453692 5.984298 3.825821 47 H 2.673698 8.949366 7.715058 9.126231 8.178881 48 H 2.674322 8.046804 6.670972 8.323424 6.085212 36 37 38 39 40 36 H 0.000000 37 H 1.772848 0.000000 38 H 3.980304 4.813324 0.000000 39 H 3.151605 4.695786 2.415882 0.000000 40 H 4.945454 6.143793 6.051193 4.950031 0.000000 41 H 4.509946 6.278091 4.771297 2.500313 4.298597 42 H 6.386973 7.160579 4.504699 5.335189 4.626457 43 H 6.815884 5.597989 6.649724 8.332403 9.343639 44 H 7.243399 8.324677 3.664672 4.650210 7.104522 45 H 7.987989 6.713764 7.464126 9.307469 11.180664 46 H 5.530882 4.942618 4.348980 5.996218 9.475683 47 H 9.722672 8.514190 8.823129 10.746248 13.282868 48 H 7.846486 7.216281 6.423679 8.065362 11.905528 41 42 43 44 45 41 H 0.000000 42 H 6.203062 0.000000 43 H 10.472666 7.601601 0.000000 44 H 5.778262 4.165517 9.282487 0.000000 45 H 11.651909 9.237283 2.260174 10.109624 0.000000 46 H 8.466345 7.953864 4.787966 7.386055 4.295644 47 H 13.199053 11.125302 4.705252 11.274324 2.454160 48 H 10.509413 10.108311 6.339509 8.930048 4.958188 46 47 48 46 H 0.000000 47 H 4.956909 0.000000 48 H 2.481338 4.303829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759874 0.0626099 0.0596779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7516917135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000343 -0.000289 0.000961 Rot= 1.000000 0.000050 -0.000025 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1622 967. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74849983 A.U. after 8 cycles NFock= 8 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 0.000030946 -0.000008904 0.000020533 2 9 -0.000053667 -0.000008655 0.000004219 3 9 0.000009083 -0.000001537 -0.000001427 4 8 0.000076771 -0.000052862 0.000039505 5 7 -0.000069559 0.000015769 -0.000178095 6 7 -0.000032003 0.000048074 -0.000046733 7 7 0.000107868 -0.000027476 -0.000040408 8 7 -0.000082778 0.000063350 0.000081933 9 7 0.000068810 0.000020526 0.000003899 10 6 -0.000043966 0.000068059 -0.000012014 11 6 0.000012568 -0.000075356 0.000036286 12 6 0.000070859 0.000038331 0.000041797 13 6 0.000004860 -0.000014049 -0.000034754 14 6 0.000001728 -0.000003671 -0.000022093 15 6 -0.000021208 -0.000035184 0.000011892 16 6 -0.000062668 -0.000016436 0.000010910 17 6 -0.000030719 0.000002691 -0.000028423 18 6 0.000019534 -0.000044792 0.000029001 19 6 0.000051330 -0.000005488 0.000061751 20 6 0.000015621 0.000016212 -0.000011664 21 6 0.000016220 0.000077471 0.000052853 22 6 -0.000010735 0.000011800 -0.000023175 23 6 -0.000015193 0.000012815 -0.000016318 24 6 -0.000000979 -0.000010492 0.000037126 25 6 -0.000002477 -0.000145137 0.000090319 26 6 0.000035623 -0.000008608 0.000065749 27 6 0.000037870 0.000031723 -0.000116842 28 6 0.000027944 -0.000024613 0.000073601 29 6 -0.000044464 0.000015321 -0.000068971 30 6 0.000027189 0.000012502 0.000002089 31 6 -0.000147312 -0.000034748 -0.000012532 32 1 0.000056009 0.000035719 -0.000043411 33 1 -0.000012709 0.000020531 0.000028041 34 1 -0.000002494 0.000013635 -0.000038586 35 1 0.000001871 -0.000011589 -0.000019793 36 1 0.000011467 0.000010985 0.000006543 37 1 -0.000014959 0.000014440 0.000000685 38 1 -0.000042589 0.000012445 0.000040471 39 1 -0.000013770 0.000000557 -0.000006993 40 1 -0.000013576 -0.000006018 0.000007101 41 1 -0.000005964 0.000003490 -0.000016494 42 1 0.000002576 -0.000000248 -0.000017633 43 1 0.000009448 -0.000009712 0.000008407 44 1 0.000007143 -0.000021619 0.000010309 45 1 0.000009120 0.000015548 -0.000012675 46 1 0.000036474 0.000009620 -0.000000359 47 1 -0.000008277 -0.000008961 0.000019030 48 1 -0.000016864 0.000004542 -0.000014655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178095 RMS 0.000042168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133129 RMS 0.000032531 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.65D-06 DEPred=-2.31D-06 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 4.2426D-01 5.5164D-02 Trust test= 7.14D-01 RLast= 1.84D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00364 0.00440 0.00523 0.00681 0.00787 Eigenvalues --- 0.00988 0.01147 0.01275 0.01498 0.01671 Eigenvalues --- 0.01697 0.01702 0.01730 0.01794 0.01855 Eigenvalues --- 0.01982 0.02074 0.02076 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02234 0.02243 0.02269 Eigenvalues --- 0.02271 0.02282 0.02391 0.02502 0.02516 Eigenvalues --- 0.02560 0.02593 0.02888 0.03863 0.04838 Eigenvalues --- 0.04888 0.05369 0.05582 0.05633 0.05709 Eigenvalues --- 0.05837 0.06675 0.07475 0.09286 0.12771 Eigenvalues --- 0.13992 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16016 0.16080 0.16250 0.16815 Eigenvalues --- 0.17325 0.18805 0.19123 0.21824 0.22191 Eigenvalues --- 0.22456 0.22987 0.23283 0.23629 0.24002 Eigenvalues --- 0.24148 0.24479 0.24709 0.24934 0.24990 Eigenvalues --- 0.25000 0.25000 0.25085 0.25208 0.25927 Eigenvalues --- 0.27160 0.27639 0.28923 0.29391 0.30057 Eigenvalues --- 0.30367 0.31973 0.33136 0.33527 0.34435 Eigenvalues --- 0.34442 0.34487 0.34633 0.34791 0.35105 Eigenvalues --- 0.35308 0.35397 0.35407 0.35478 0.35484 Eigenvalues --- 0.35554 0.35633 0.35806 0.35860 0.35990 Eigenvalues --- 0.36197 0.39787 0.41256 0.41708 0.42362 Eigenvalues --- 0.42950 0.43031 0.44929 0.45702 0.46396 Eigenvalues --- 0.46700 0.46769 0.47421 0.47621 0.47754 Eigenvalues --- 0.47880 0.48178 0.48766 0.50366 0.52478 Eigenvalues --- 0.52851 0.53375 0.55643 0.56746 0.60302 Eigenvalues --- 0.62608 0.65354 1.26597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.82771276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46029 0.05695 -0.21056 -0.15823 -0.04231 RFO-DIIS coefs: -0.04870 -0.05744 Iteration 1 RMS(Cart)= 0.00372728 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30230 0.00002 -0.00041 0.00027 -0.00014 3.30215 R2 3.23357 -0.00002 0.00017 -0.00011 0.00007 3.23364 R3 2.55276 -0.00001 -0.00004 0.00001 -0.00003 2.55273 R4 2.53008 -0.00001 0.00004 -0.00006 -0.00001 2.53006 R5 2.65303 -0.00006 0.00012 -0.00014 -0.00002 2.65301 R6 1.84520 0.00002 0.00008 -0.00001 0.00007 1.84527 R7 2.55021 -0.00008 0.00003 -0.00007 -0.00004 2.55017 R8 2.73587 -0.00001 0.00023 -0.00020 0.00003 2.73591 R9 2.53436 0.00006 -0.00010 0.00012 0.00002 2.53438 R10 2.45275 0.00005 -0.00005 0.00007 0.00002 2.45277 R11 2.60056 0.00005 -0.00028 0.00026 -0.00002 2.60054 R12 2.49987 -0.00001 0.00005 -0.00007 -0.00001 2.49986 R13 2.50030 -0.00006 -0.00004 -0.00003 -0.00008 2.50022 R14 2.55564 0.00005 -0.00028 0.00024 -0.00003 2.55561 R15 2.19679 0.00006 -0.00010 0.00009 -0.00001 2.19678 R16 2.94777 0.00007 -0.00033 0.00047 0.00013 2.94790 R17 2.92105 0.00003 -0.00012 0.00010 -0.00002 2.92103 R18 2.89742 0.00012 -0.00043 0.00064 0.00020 2.89762 R19 2.89046 0.00002 -0.00020 0.00026 0.00006 2.89052 R20 2.84308 0.00002 0.00001 0.00005 0.00006 2.84314 R21 2.06844 -0.00008 0.00023 -0.00031 -0.00008 2.06836 R22 2.06564 -0.00000 0.00003 -0.00001 0.00002 2.06566 R23 2.05987 -0.00004 0.00016 -0.00018 -0.00002 2.05985 R24 2.63606 0.00010 -0.00004 0.00022 0.00018 2.63623 R25 2.63839 0.00006 -0.00033 0.00030 -0.00002 2.63836 R26 2.06161 0.00001 -0.00009 0.00007 -0.00002 2.06159 R27 2.06555 -0.00002 0.00011 -0.00012 -0.00002 2.06554 R28 2.06560 -0.00002 0.00006 -0.00008 -0.00002 2.06557 R29 2.61650 -0.00003 0.00004 -0.00010 -0.00006 2.61643 R30 2.62877 -0.00001 0.00013 -0.00008 0.00004 2.62881 R31 2.04882 -0.00000 0.00003 -0.00003 0.00000 2.04882 R32 2.59433 -0.00001 0.00008 -0.00008 0.00000 2.59433 R33 2.77701 0.00003 -0.00004 0.00012 0.00008 2.77710 R34 2.62020 0.00003 -0.00006 0.00012 0.00006 2.62026 R35 2.04733 0.00002 -0.00005 0.00007 0.00002 2.04735 R36 2.61857 0.00001 -0.00014 0.00008 -0.00006 2.61851 R37 2.04862 0.00002 -0.00008 0.00010 0.00002 2.04864 R38 2.04324 -0.00002 0.00006 -0.00006 0.00000 2.04324 R39 2.04217 0.00001 -0.00008 0.00009 0.00001 2.04218 R40 2.65040 0.00005 -0.00016 0.00018 0.00002 2.65042 R41 2.64949 0.00012 -0.00037 0.00049 0.00012 2.64962 R42 2.04362 -0.00002 0.00002 -0.00004 -0.00002 2.04360 R43 2.61628 -0.00003 0.00002 -0.00011 -0.00009 2.61619 R44 2.05037 -0.00002 0.00010 -0.00008 0.00002 2.05039 R45 2.61803 -0.00006 0.00017 -0.00022 -0.00005 2.61798 R46 2.04894 -0.00003 0.00010 -0.00014 -0.00004 2.04890 R47 2.64968 0.00008 -0.00023 0.00033 0.00010 2.64978 R48 2.04985 0.00000 0.00000 0.00002 0.00002 2.04988 R49 2.64764 0.00004 -0.00018 0.00018 0.00000 2.64764 R50 2.05006 0.00001 -0.00002 0.00007 0.00004 2.05010 R51 2.69980 -0.00007 0.00026 -0.00030 -0.00004 2.69976 A1 1.56336 0.00001 -0.00001 0.00006 0.00005 1.56341 A2 1.87087 -0.00010 -0.00011 -0.00049 -0.00059 1.87027 A3 2.09705 -0.00003 0.00034 -0.00027 0.00007 2.09712 A4 1.91059 0.00007 -0.00027 0.00043 0.00016 1.91074 A5 2.27459 -0.00004 -0.00002 -0.00015 -0.00017 2.27442 A6 1.95611 -0.00002 0.00007 -0.00003 0.00004 1.95614 A7 1.79340 -0.00011 0.00024 -0.00044 -0.00020 1.79320 A8 1.79141 -0.00010 0.00011 -0.00015 -0.00004 1.79137 A9 1.87413 -0.00003 -0.00009 -0.00019 -0.00028 1.87385 A10 1.90511 -0.00004 0.00001 -0.00055 -0.00055 1.90456 A11 1.93173 0.00001 0.00016 -0.00005 0.00010 1.93184 A12 1.91944 0.00004 0.00056 -0.00016 0.00040 1.91984 A13 1.90788 0.00001 -0.00042 0.00063 0.00020 1.90809 A14 1.92492 0.00001 -0.00020 0.00031 0.00011 1.92503 A15 1.94103 -0.00002 -0.00049 0.00038 -0.00010 1.94092 A16 1.96895 0.00002 0.00014 -0.00009 0.00005 1.96901 A17 1.85556 -0.00000 0.00035 -0.00028 0.00007 1.85563 A18 1.91987 -0.00001 0.00014 -0.00005 0.00009 1.91996 A19 1.90162 0.00001 -0.00011 0.00012 0.00002 1.90164 A20 1.87343 -0.00000 -0.00002 -0.00010 -0.00013 1.87330 A21 1.94433 -0.00004 0.00022 -0.00043 -0.00021 1.94412 A22 1.89348 0.00000 0.00027 -0.00019 0.00008 1.89356 A23 1.87809 -0.00000 -0.00023 0.00010 -0.00013 1.87795 A24 1.89497 0.00002 -0.00018 0.00027 0.00008 1.89505 A25 1.94572 0.00002 -0.00016 0.00024 0.00008 1.94580 A26 1.90637 -0.00001 0.00009 0.00001 0.00010 1.90647 A27 2.14726 0.00009 -0.00042 0.00041 -0.00001 2.14725 A28 2.10600 -0.00004 0.00021 -0.00018 0.00002 2.10602 A29 2.02992 -0.00004 0.00022 -0.00023 -0.00001 2.02991 A30 1.92359 0.00004 -0.00035 0.00038 0.00003 1.92362 A31 1.93089 -0.00002 -0.00007 -0.00000 -0.00007 1.93081 A32 1.92049 -0.00001 0.00015 -0.00015 0.00000 1.92049 A33 1.89991 -0.00001 0.00005 -0.00005 -0.00000 1.89991 A34 1.89667 -0.00000 0.00010 -0.00006 0.00004 1.89671 A35 1.89158 0.00001 0.00014 -0.00014 0.00000 1.89159 A36 1.98252 -0.00000 0.00008 -0.00010 -0.00003 1.98249 A37 2.10971 0.00002 0.00007 0.00004 0.00011 2.10982 A38 2.19067 -0.00002 -0.00012 0.00004 -0.00008 2.19059 A39 2.08225 0.00006 -0.00016 0.00028 0.00012 2.08237 A40 2.04289 -0.00007 0.00033 -0.00040 -0.00007 2.04282 A41 2.15805 0.00001 -0.00017 0.00012 -0.00005 2.15800 A42 2.13379 0.00002 -0.00011 0.00014 0.00003 2.13382 A43 2.05546 0.00000 -0.00001 0.00002 0.00002 2.05548 A44 2.09390 -0.00003 0.00012 -0.00016 -0.00005 2.09385 A45 2.00075 -0.00000 -0.00003 0.00003 -0.00001 2.00074 A46 2.07636 0.00006 -0.00029 0.00039 0.00010 2.07646 A47 2.20607 -0.00006 0.00032 -0.00041 -0.00009 2.20598 A48 2.04874 0.00000 0.00003 -0.00001 0.00002 2.04877 A49 2.11075 0.00000 -0.00000 0.00004 0.00004 2.11079 A50 2.12369 -0.00001 -0.00003 -0.00003 -0.00006 2.12363 A51 2.06692 -0.00001 0.00002 -0.00005 -0.00003 2.06689 A52 2.12177 0.00000 -0.00003 0.00004 0.00001 2.12178 A53 2.09450 0.00000 0.00001 0.00001 0.00002 2.09452 A54 1.92719 0.00002 0.00013 -0.00021 -0.00008 1.92711 A55 2.14407 -0.00001 0.00020 -0.00005 0.00016 2.14423 A56 2.21189 -0.00001 -0.00033 0.00025 -0.00008 2.21182 A57 1.92203 0.00002 -0.00010 0.00005 -0.00006 1.92197 A58 2.10764 -0.00001 0.00005 -0.00000 0.00004 2.10768 A59 2.25350 -0.00001 0.00005 -0.00004 0.00001 2.25352 A60 2.06908 -0.00000 -0.00009 0.00004 -0.00005 2.06903 A61 2.08516 -0.00001 0.00008 -0.00006 0.00002 2.08518 A62 2.12894 0.00001 0.00000 0.00003 0.00003 2.12897 A63 2.12545 -0.00007 0.00042 -0.00052 -0.00010 2.12535 A64 2.08460 0.00005 -0.00025 0.00033 0.00007 2.08468 A65 2.07313 0.00002 -0.00017 0.00019 0.00002 2.07316 A66 2.00216 0.00013 -0.00020 0.00036 0.00015 2.00231 A67 2.12312 -0.00008 0.00018 -0.00033 -0.00014 2.12297 A68 2.15790 -0.00005 0.00002 -0.00003 -0.00001 2.15789 A69 2.10938 -0.00002 0.00010 -0.00013 -0.00003 2.10935 A70 2.10071 0.00002 -0.00008 0.00014 0.00006 2.10077 A71 2.07307 -0.00000 -0.00002 -0.00001 -0.00004 2.07303 A72 2.10959 0.00000 -0.00003 0.00002 -0.00001 2.10958 A73 2.07300 0.00002 -0.00018 0.00021 0.00003 2.07303 A74 2.10060 -0.00002 0.00021 -0.00023 -0.00002 2.10057 A75 2.09116 -0.00003 0.00022 -0.00021 0.00001 2.09117 A76 2.09964 -0.00001 0.00013 -0.00017 -0.00004 2.09960 A77 2.09237 0.00004 -0.00035 0.00038 0.00003 2.09240 A78 2.09085 -0.00004 0.00032 -0.00035 -0.00003 2.09082 A79 2.10034 0.00000 -0.00002 -0.00000 -0.00003 2.10031 A80 2.09200 0.00004 -0.00030 0.00035 0.00006 2.09205 A81 2.09225 0.00006 -0.00044 0.00047 0.00003 2.09228 A82 2.09459 -0.00001 0.00020 -0.00017 0.00003 2.09462 A83 2.09635 -0.00005 0.00023 -0.00030 -0.00006 2.09629 A84 3.14198 -0.00007 0.00028 -0.00346 -0.00318 3.13880 A85 3.14143 -0.00001 0.00010 -0.00065 -0.00056 3.14087 D1 0.00652 0.00000 -0.00004 0.00015 0.00011 0.00662 D2 3.12374 0.00000 0.00070 -0.00045 0.00025 3.12399 D3 -0.00430 -0.00001 0.00024 -0.00047 -0.00023 -0.00454 D4 3.13174 0.00000 0.00025 0.00010 0.00035 3.13210 D5 -2.80302 -0.00001 -0.00335 0.00098 -0.00237 -2.80539 D6 -0.72281 0.00000 -0.00273 0.00037 -0.00236 -0.72517 D7 1.39892 -0.00001 -0.00287 0.00036 -0.00251 1.39641 D8 3.10077 -0.00000 0.00057 0.00034 0.00091 3.10168 D9 0.00151 -0.00002 -0.00055 0.00007 -0.00048 0.00103 D10 -0.99237 0.00001 0.00258 0.00054 0.00312 -0.98926 D11 1.09256 0.00002 0.00266 0.00049 0.00315 1.09571 D12 -3.13007 0.00001 0.00278 0.00045 0.00323 -3.12684 D13 2.09687 0.00003 0.00396 0.00088 0.00484 2.10171 D14 -2.10138 0.00004 0.00404 0.00083 0.00487 -2.09651 D15 -0.04083 0.00003 0.00417 0.00079 0.00496 -0.03587 D16 -0.00676 0.00001 0.00064 -0.00034 0.00030 -0.00646 D17 -3.14014 0.00001 0.00010 0.00007 0.00017 -3.13997 D18 -3.10034 -0.00001 -0.00064 -0.00064 -0.00128 -3.10162 D19 0.04946 -0.00001 -0.00118 -0.00023 -0.00141 0.04805 D20 -0.00675 0.00001 -0.00017 0.00023 0.00005 -0.00670 D21 -3.12265 0.00001 -0.00096 0.00086 -0.00010 -3.12275 D22 0.00338 -0.00001 0.00037 -0.00061 -0.00025 0.00313 D23 -3.13372 -0.00001 -0.00011 -0.00019 -0.00030 -3.13402 D24 0.00423 0.00002 0.00030 0.00022 0.00052 0.00475 D25 3.14086 0.00001 0.00010 0.00016 0.00026 3.14111 D26 0.00865 0.00000 -0.00042 0.00044 0.00002 0.00867 D27 -3.14154 0.00001 0.00015 0.00001 0.00015 -3.14139 D28 -0.00813 -0.00002 0.00006 -0.00042 -0.00035 -0.00848 D29 3.13854 -0.00000 0.00027 -0.00035 -0.00008 3.13846 D30 -0.91673 -0.00003 -0.00140 -0.00038 -0.00177 -0.91850 D31 1.24999 -0.00003 -0.00148 -0.00021 -0.00169 1.24830 D32 -2.98438 -0.00002 -0.00122 -0.00056 -0.00178 -2.98616 D33 -2.98772 0.00001 -0.00166 0.00049 -0.00118 -2.98889 D34 -0.82100 0.00001 -0.00175 0.00065 -0.00110 -0.82209 D35 1.22782 0.00002 -0.00148 0.00030 -0.00118 1.22664 D36 1.17975 -0.00003 -0.00150 -0.00020 -0.00170 1.17805 D37 -2.93672 -0.00003 -0.00159 -0.00003 -0.00162 -2.93834 D38 -0.88791 -0.00002 -0.00132 -0.00038 -0.00170 -0.88961 D39 1.16774 0.00002 0.00061 0.00008 0.00069 1.16843 D40 -0.91631 0.00002 0.00026 0.00040 0.00066 -0.91565 D41 -3.01715 0.00001 0.00036 0.00007 0.00044 -3.01672 D42 -3.06360 -0.00002 0.00083 -0.00057 0.00026 -3.06334 D43 1.13554 -0.00002 0.00048 -0.00025 0.00023 1.13577 D44 -0.96531 -0.00003 0.00058 -0.00058 0.00001 -0.96531 D45 -0.95811 0.00002 0.00054 0.00031 0.00084 -0.95727 D46 -3.04216 0.00003 0.00018 0.00063 0.00081 -3.04135 D47 1.14017 0.00001 0.00029 0.00030 0.00059 1.14076 D48 -3.09260 0.00001 -0.00042 0.00067 0.00024 -3.09235 D49 0.05411 0.00000 0.00022 -0.00025 -0.00003 0.05408 D50 1.12982 0.00004 -0.00015 0.00055 0.00040 1.13022 D51 -2.00666 0.00003 0.00050 -0.00037 0.00013 -2.00653 D52 -0.98257 -0.00003 -0.00044 0.00014 -0.00030 -0.98287 D53 2.16413 -0.00003 0.00021 -0.00078 -0.00057 2.16356 D54 1.12521 0.00001 0.00020 0.00044 0.00063 1.12584 D55 -0.97688 0.00001 0.00042 0.00025 0.00066 -0.97622 D56 -3.06658 0.00002 0.00019 0.00051 0.00071 -3.06588 D57 -1.06907 -0.00000 0.00027 0.00031 0.00057 -1.06849 D58 3.11203 -0.00001 0.00049 0.00012 0.00061 3.11263 D59 1.02233 0.00000 0.00026 0.00038 0.00065 1.02298 D60 -3.11825 -0.00000 0.00028 0.00039 0.00066 -3.11759 D61 1.06284 -0.00000 0.00050 0.00020 0.00070 1.06354 D62 -1.02686 0.00001 0.00027 0.00047 0.00074 -1.02612 D63 1.92770 0.00001 -0.00146 -0.00001 -0.00147 1.92624 D64 -1.24133 0.00001 -0.00062 -0.00069 -0.00130 -1.24263 D65 -2.17717 -0.00001 -0.00189 0.00039 -0.00149 -2.17867 D66 0.93698 -0.00001 -0.00104 -0.00029 -0.00133 0.93565 D67 -0.11054 -0.00000 -0.00195 0.00045 -0.00150 -0.11204 D68 3.00361 -0.00000 -0.00110 -0.00023 -0.00133 3.00227 D69 -0.00042 -0.00000 -0.00024 -0.00006 -0.00030 -0.00072 D70 -3.14136 -0.00001 0.00012 -0.00043 -0.00031 3.14152 D71 3.13627 0.00001 -0.00086 0.00082 -0.00004 3.13623 D72 -0.00467 0.00000 -0.00050 0.00046 -0.00005 -0.00471 D73 3.14055 0.00001 -0.00018 0.00043 0.00025 3.14079 D74 0.00743 0.00001 -0.00010 0.00036 0.00026 0.00769 D75 0.00373 -0.00000 0.00043 -0.00044 -0.00001 0.00372 D76 -3.12939 -0.00000 0.00051 -0.00050 0.00001 -3.12938 D77 -3.13879 -0.00001 0.00056 -0.00053 0.00003 -3.13876 D78 0.00290 -0.00000 0.00038 -0.00039 -0.00001 0.00289 D79 0.00216 -0.00000 0.00021 -0.00017 0.00004 0.00220 D80 -3.13933 -0.00000 0.00003 -0.00004 -0.00001 -3.13934 D81 -0.00043 -0.00000 -0.00007 0.00014 0.00007 -0.00036 D82 -3.14098 0.00000 -0.00018 0.00020 0.00002 -3.14096 D83 3.13251 0.00000 -0.00015 0.00021 0.00005 3.13256 D84 -0.00804 0.00000 -0.00027 0.00027 0.00000 -0.00804 D85 0.00158 0.00001 -0.00039 0.00071 0.00032 0.00190 D86 -3.13388 -0.00000 -0.00040 0.00007 -0.00033 -3.13420 D87 3.13828 0.00001 0.00013 0.00026 0.00038 3.13866 D88 0.00283 -0.00001 0.00012 -0.00038 -0.00026 0.00256 D89 -3.03447 -0.00002 -0.00231 -0.00102 -0.00333 -3.03780 D90 0.10767 -0.00002 -0.00224 -0.00101 -0.00325 0.10442 D91 0.11220 -0.00002 -0.00285 -0.00055 -0.00340 0.10881 D92 -3.02884 -0.00002 -0.00278 -0.00054 -0.00332 -3.03216 D93 -3.14149 -0.00000 0.00009 -0.00009 0.00001 -3.14149 D94 0.00149 0.00000 0.00019 -0.00016 0.00003 0.00151 D95 0.00000 -0.00000 0.00027 -0.00022 0.00005 0.00005 D96 -3.14021 -0.00000 0.00037 -0.00029 0.00007 -3.14013 D97 3.14068 0.00000 -0.00016 0.00010 -0.00006 3.14062 D98 -0.00231 0.00000 -0.00025 0.00017 -0.00008 -0.00239 D99 -0.00194 0.00000 -0.00005 0.00004 -0.00001 -0.00195 D100 3.13825 -0.00000 -0.00014 0.00011 -0.00003 3.13822 D101 -3.13595 -0.00000 -0.00003 -0.00010 -0.00013 -3.13608 D102 0.01379 -0.00001 -0.00008 -0.00026 -0.00035 0.01344 D103 0.00510 -0.00000 -0.00010 -0.00011 -0.00021 0.00489 D104 -3.12835 -0.00001 -0.00015 -0.00027 -0.00043 -3.12878 D105 3.13702 0.00000 -0.00003 0.00012 0.00009 3.13711 D106 -0.00257 0.00000 -0.00002 0.00008 0.00007 -0.00250 D107 -0.00404 0.00000 0.00004 0.00014 0.00017 -0.00387 D108 3.13956 0.00000 0.00005 0.00009 0.00014 3.13970 D109 -0.00270 0.00000 0.00010 0.00002 0.00011 -0.00258 D110 -3.14033 -0.00000 0.00002 -0.00004 -0.00002 -3.14035 D111 3.13088 0.00000 0.00015 0.00018 0.00033 3.13121 D112 -0.00675 0.00000 0.00007 0.00012 0.00019 -0.00656 D113 0.00060 -0.00000 0.00003 -0.00007 -0.00004 0.00056 D114 -3.13965 -0.00000 -0.00003 -0.00003 -0.00005 -3.13971 D115 3.14015 0.00000 0.00002 -0.00002 -0.00001 3.14014 D116 -0.00010 0.00000 -0.00004 0.00002 -0.00002 -0.00012 D117 -0.00084 0.00000 -0.00003 0.00005 0.00002 -0.00081 D118 -3.14081 -0.00000 -0.00005 -0.00001 -0.00006 -3.14087 D119 3.13681 0.00000 0.00005 0.00011 0.00015 3.13697 D120 -0.00316 0.00000 0.00003 0.00005 0.00007 -0.00309 D121 0.00188 -0.00000 -0.00003 -0.00003 -0.00006 0.00182 D122 -3.14134 0.00000 -0.00001 0.00003 0.00002 -3.14132 D123 -3.14105 -0.00000 0.00002 -0.00007 -0.00005 -3.14109 D124 -0.00108 0.00000 0.00004 -0.00001 0.00004 -0.00104 Item Value Threshold Converged? Maximum Force 0.000133 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.019921 0.000006 NO RMS Displacement 0.003726 0.000004 NO Predicted change in Energy=-8.857901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749015 -1.703637 2.572928 2 9 0 -3.563632 -1.107627 1.741436 3 9 0 -7.000015 -1.094135 -1.428991 4 8 0 -0.861554 0.274872 -1.257742 5 7 0 -2.122705 2.034961 0.718985 6 7 0 1.547652 -1.025446 0.237202 7 7 0 -1.817768 2.732657 -0.395181 8 7 0 -3.503966 3.731763 0.715639 9 7 0 8.641772 0.952430 -1.669840 10 6 0 -1.551556 -0.214166 -0.137159 11 6 0 -0.886170 -1.566375 0.265682 12 6 0 -1.424081 0.803067 1.019695 13 6 0 -3.028102 -0.455394 -0.473016 14 6 0 -0.803675 -2.519626 -0.927706 15 6 0 0.477162 -1.386699 0.876126 16 6 0 -3.961680 -0.886668 0.469617 17 6 0 -3.505831 -0.252950 -1.769188 18 6 0 2.648299 -0.970697 1.061434 19 6 0 -5.297444 -1.108361 0.180504 20 6 0 -4.837989 -0.462483 -2.110701 21 6 0 -3.130257 2.640841 1.364268 22 6 0 2.400940 -1.306348 2.369447 23 6 0 -5.712988 -0.887051 -1.123704 24 6 0 3.942825 -0.567657 0.494498 25 6 0 -2.676036 3.738457 -0.353658 26 6 0 5.124532 -0.609333 1.248788 27 6 0 4.005906 -0.127821 -0.835351 28 6 0 6.332977 -0.219008 0.697467 29 6 0 5.209649 0.264095 -1.398079 30 6 0 6.382472 0.221656 -0.632775 31 6 0 7.627393 0.624589 -1.206233 32 1 0 -1.530346 -2.010085 1.031287 33 1 0 -0.365429 1.031948 1.167125 34 1 0 -1.838354 0.407145 1.946937 35 1 0 -0.145878 -2.107757 -1.694409 36 1 0 -1.794089 -2.680524 -1.361198 37 1 0 -0.406181 -3.486356 -0.608016 38 1 0 -1.054824 1.229946 -1.320856 39 1 0 -2.797858 0.071203 -2.523616 40 1 0 -5.985623 -1.441616 0.948052 41 1 0 -5.196823 -0.302337 -3.121073 42 1 0 -3.546335 2.263421 2.288124 43 1 0 3.083826 -1.336421 3.206478 44 1 0 -2.695389 4.499717 -1.121509 45 1 0 5.107238 -0.956666 2.276567 46 1 0 3.092611 -0.097341 -1.418887 47 1 0 7.241645 -0.255996 1.288764 48 1 0 5.248260 0.604627 -2.427390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432328 0.000000 3 F 8.742671 4.675523 0.000000 4 O 4.602441 4.267036 6.291598 0.000000 5 N 5.065668 3.605210 6.180064 2.931870 0.000000 6 N 2.559957 5.328668 8.708819 3.119289 4.803096 7 N 5.922732 4.728737 6.524475 2.774718 1.349493 8 N 7.147093 4.947273 6.333332 4.777726 2.187928 9 N 9.346196 12.839491 15.776943 9.536358 11.079365 10 C 3.854312 2.894105 5.668234 1.403911 2.473412 11 C 2.831263 3.091456 6.361920 2.389899 3.834596 12 C 3.663119 2.957928 6.378595 2.404609 1.447780 13 C 5.010239 2.369810 4.134969 2.417232 2.905595 14 C 3.915497 4.090895 6.377925 2.814515 5.019532 15 C 1.747424 4.141818 7.829899 3.017676 4.300205 16 C 5.223217 1.350848 3.588765 3.734130 3.461203 17 C 6.249973 3.613626 3.610076 2.744516 3.652201 18 C 2.535566 6.250539 9.965310 4.387378 5.649224 19 C 6.529756 2.332941 2.342952 4.864052 4.499934 20 C 7.395367 4.108425 2.353310 4.133191 4.649421 21 C 5.948453 3.792239 6.060311 4.197590 1.341135 22 C 1.711169 6.000834 10.141554 5.128414 5.861036 23 C 7.489284 3.588511 1.338851 4.990435 4.982348 24 C 3.976272 7.628454 11.123071 5.182881 6.604140 25 C 7.064861 5.353669 6.573209 4.013244 2.087734 26 C 4.700638 8.716375 12.426189 6.549637 7.732750 27 C 4.970603 8.055914 11.064197 4.902320 6.682324 28 C 6.074710 9.991115 13.529831 7.471816 8.750965 29 C 6.287934 9.418526 12.285017 6.072835 7.834624 30 C 6.761591 10.311588 13.470568 7.271130 8.800759 31 C 8.186255 11.701640 14.729721 8.496304 10.037929 32 H 2.768764 2.335164 6.067059 3.302721 4.100100 33 H 3.271344 3.890517 7.434903 2.588297 2.072410 34 H 3.397314 2.305070 6.347714 3.352850 2.058764 35 H 4.378847 4.948367 6.933763 2.525825 5.185984 36 H 4.785294 3.902772 5.442691 3.100757 5.164393 37 H 3.825044 4.598671 7.062249 3.844001 5.932312 38 H 5.198201 4.597390 6.384226 0.976474 2.439133 39 H 6.457950 4.490737 4.496036 2.322324 3.850537 40 H 6.932837 2.570418 2.607693 5.836775 5.202038 41 H 8.350944 5.192283 2.596456 4.753917 5.446027 42 H 5.853947 3.415133 6.084244 4.871913 2.130989 43 H 2.446952 6.810829 11.100906 6.171835 6.682949 44 H 7.999649 6.355518 7.065093 4.607692 3.128963 45 H 4.431693 8.688679 12.662370 7.045176 7.977968 46 H 4.899716 7.437331 10.141735 3.974913 6.026336 47 H 6.774879 10.848235 14.522862 8.510484 9.657338 48 H 7.111572 9.897493 12.405757 6.229498 8.141047 6 7 8 9 10 6 N 0.000000 7 N 5.084221 0.000000 8 N 6.955486 2.252864 0.000000 9 N 7.607585 10.686251 12.685982 0.000000 10 C 3.225432 2.970052 4.484364 10.373716 0.000000 11 C 2.493372 4.448179 5.926684 10.043521 1.559964 12 C 3.575885 2.424909 3.604945 10.420044 1.545743 13 C 4.665500 3.410958 4.378542 11.815258 1.533356 14 C 3.019657 5.375728 7.005142 10.090710 2.549399 15 C 1.297951 4.883853 6.486431 8.866473 2.552895 16 C 5.515978 4.294618 4.647573 12.915362 2.574711 17 C 5.491816 3.694766 4.695988 12.207664 2.546412 18 C 1.376146 5.981832 7.751326 6.861486 4.432577 19 C 6.845833 5.214688 5.189386 14.211699 3.864217 20 C 6.826859 4.719498 5.230632 13.560985 3.841507 21 C 6.049362 2.196980 1.323060 12.273436 3.591329 22 C 2.313758 6.461752 7.936344 7.769550 4.806055 23 C 7.388377 5.367100 5.440258 14.482441 4.329384 24 C 2.452065 6.698360 8.601662 5.392136 5.541855 25 C 6.394015 1.322868 1.352372 11.729751 4.115161 26 C 3.740391 7.878266 9.673693 4.829956 6.829872 27 C 2.828270 6.503174 8.584878 4.832657 5.601813 28 C 4.874578 8.737325 10.600677 3.508126 7.928586 29 C 4.212752 7.515597 9.613511 3.511001 6.894385 30 C 5.068294 8.579366 10.577368 2.591133 7.961430 31 C 6.462923 9.711480 11.715600 1.162487 9.278983 32 H 3.327786 4.960950 6.079772 10.933644 2.142672 33 H 2.959308 2.728095 4.164523 9.443747 2.158901 34 H 4.054695 3.300598 3.917071 11.100066 2.193568 35 H 2.787572 5.283258 7.154375 9.305275 2.826065 36 H 4.057265 5.498752 6.953729 11.054448 2.764058 37 H 3.253910 6.380752 7.965524 10.133891 3.498688 38 H 3.779844 1.922784 4.050271 9.706842 1.932185 39 H 5.263859 3.546005 4.938731 11.505244 2.707375 40 H 7.578175 6.049780 5.742516 15.051429 4.727078 41 H 7.568940 5.297139 5.818942 13.970943 4.711634 42 H 6.400909 3.226182 2.151867 12.881543 3.999948 43 H 3.357549 7.318126 8.676968 7.740031 5.824614 44 H 7.097671 2.102444 2.149107 11.891810 4.949545 45 H 4.102973 8.288851 9.928277 5.631315 7.121581 46 H 2.447633 5.759226 7.920420 5.653158 4.819207 47 H 5.841180 9.687140 11.476011 3.489124 8.908164 48 H 4.842694 7.654224 9.811170 3.494392 7.221708 11 12 13 14 15 11 C 0.000000 12 C 2.544040 0.000000 13 C 2.523455 2.526814 0.000000 14 C 1.529597 3.900969 3.068529 0.000000 15 C 1.504526 2.903517 3.869675 2.485533 0.000000 16 C 3.156320 3.097934 1.395035 3.819955 4.485376 17 C 3.567689 3.636855 1.396162 3.625956 4.913990 18 C 3.671583 4.442101 5.902677 4.274574 2.218386 19 C 4.435805 4.400083 2.450177 4.838776 5.823009 20 C 4.741587 4.801642 2.440851 4.680492 6.166534 21 C 4.893208 2.531241 3.601766 6.107090 5.428889 22 C 3.911334 4.571898 6.186939 4.755294 2.436676 23 C 5.068534 5.083835 2.796129 5.177361 6.524332 24 C 4.936495 5.564027 7.038643 5.325609 3.581521 25 C 5.632800 3.474191 4.210295 6.557352 6.141844 26 C 6.165304 6.703111 8.333891 6.597726 4.726651 27 C 5.216715 5.813132 7.050947 5.372274 4.118976 28 C 7.356488 7.830735 9.436932 7.672407 5.973775 29 C 6.578581 7.081137 8.320694 6.643074 5.503959 30 C 7.539061 8.000685 9.436250 7.696904 6.303672 31 C 8.913339 9.322864 10.735154 9.002587 7.714098 32 H 1.094529 2.815182 2.631210 2.150660 2.107788 33 H 2.799117 1.093100 3.462958 4.146572 2.577692 34 H 2.761893 1.090025 2.831192 4.230854 3.118674 35 H 2.164043 4.180078 3.539678 1.090948 2.741486 36 H 2.170803 4.235677 2.694969 1.093034 3.440666 37 H 2.163345 4.699437 4.009916 1.093055 2.718736 38 H 3.219465 2.407645 2.730023 3.778483 3.744401 39 H 3.757179 3.870134 2.129619 3.638144 4.940594 40 H 5.146417 5.084427 3.426222 5.615439 6.463418 41 H 5.625800 5.709768 3.426220 5.387669 7.024780 42 H 5.082725 2.871500 3.909529 6.382890 5.612989 43 H 4.945910 5.447996 7.188223 5.796906 3.496823 44 H 6.480359 4.457152 5.008430 7.272367 6.978934 45 H 6.351090 6.880008 8.602048 6.902833 4.856313 46 H 4.563610 5.211326 6.203708 4.614084 3.710809 47 H 8.296093 8.734347 10.421676 8.646614 6.870735 48 H 7.042522 7.512783 8.569795 6.973946 6.135306 16 17 18 19 20 16 C 0.000000 17 C 2.371001 0.000000 18 C 6.636952 6.811820 0.000000 19 C 1.384557 2.782607 7.995612 0.000000 20 C 2.757878 1.391109 8.146486 2.424433 0.000000 21 C 3.732959 4.281778 6.821043 4.489377 4.962094 22 C 6.653452 7.288888 1.372861 8.005985 8.554878 23 C 2.367647 2.385430 8.642508 1.386583 1.385656 24 C 7.910979 7.791391 1.469576 9.261399 9.159739 25 C 4.870569 4.315508 7.247562 5.536131 5.040748 26 C 9.123775 9.149773 2.509465 10.488462 10.514731 27 C 8.109329 7.570594 2.480187 9.409874 8.941644 28 C 10.318800 10.143355 3.778142 11.675824 11.521092 29 C 9.430049 8.738687 3.759578 10.713289 10.099049 30 C 10.461603 9.964698 4.270374 11.783497 11.338036 31 C 11.806735 11.181935 5.699002 13.114022 12.545340 32 H 2.736590 3.851327 4.306079 3.965850 4.817434 33 H 4.135291 4.487206 3.619988 5.466179 5.742932 34 H 2.892220 4.126231 4.776256 4.169214 5.120400 35 H 4.553506 3.838644 4.085951 5.572497 4.989603 36 H 3.356822 2.998271 5.341111 4.137878 3.840155 37 H 4.534451 4.627209 4.294816 5.495551 5.571606 38 H 4.016921 2.899554 4.922525 5.071645 4.219065 39 H 3.351335 1.084188 6.602936 3.866726 2.148827 40 H 2.152490 3.865965 8.647498 1.083411 3.410533 41 H 3.841884 2.165523 8.915493 3.400031 1.084094 42 H 3.660948 4.774467 7.094912 4.344808 5.333721 43 H 7.571779 8.327949 2.219156 8.913709 9.580779 44 H 5.757458 4.864581 7.952715 6.317948 5.494785 45 H 9.247445 9.541923 2.742832 10.614796 10.881171 46 H 7.345237 6.609565 2.666862 8.600769 7.969087 47 H 11.250922 11.174046 4.654171 12.616795 12.550560 48 H 9.769319 8.820587 4.627454 10.997604 10.147484 21 22 23 24 25 21 C 0.000000 22 C 6.869122 0.000000 23 C 5.030559 8.843853 0.000000 24 C 7.815334 2.537421 9.795678 0.000000 25 C 2.088624 7.657744 5.586714 7.941744 0.000000 26 C 8.872346 3.026493 11.097643 1.402542 9.073035 27 C 7.964210 3.773005 9.752767 1.402117 7.734887 28 C 9.908388 4.408938 12.201155 2.423959 9.895893 29 C 9.101292 4.954734 10.986556 2.424562 8.680209 30 C 10.016619 5.215432 12.156084 2.801006 9.721232 31 C 11.242767 6.620409 13.426006 4.229655 10.797393 32 H 4.929676 4.211999 4.837322 5.685450 6.022990 33 H 3.204946 3.816544 6.125916 4.644589 3.869997 34 H 2.645357 4.591970 5.110437 6.040021 4.134258 35 H 6.388365 4.862454 5.727874 4.886789 6.509802 36 H 6.126209 5.779650 4.316331 6.389053 6.557155 37 H 6.989495 4.636556 5.931654 5.352400 7.577259 38 H 3.675315 5.656273 5.120452 5.612787 3.139495 39 H 4.672170 7.270985 3.372831 7.413093 4.262899 40 H 4.999280 8.507238 2.161954 9.977153 6.283388 41 H 5.749024 9.427611 2.144247 9.832391 5.508264 42 H 1.081238 6.936855 5.124493 8.204853 3.148359 43 H 7.604419 1.080675 9.815108 2.946814 8.461971 44 H 3.134266 8.477602 6.174397 8.506212 1.081428 45 H 9.034969 2.730376 11.342133 2.164014 9.462643 46 H 7.346270 4.036283 8.845866 2.145950 7.008947 47 H 10.769110 5.069866 13.192450 3.407375 10.817282 48 H 9.419256 5.896499 11.138835 3.408202 8.770160 26 27 28 29 30 26 C 0.000000 27 C 2.413879 0.000000 28 C 1.384430 2.788028 0.000000 29 C 2.788553 1.385373 2.426224 0.000000 30 C 2.411065 2.410651 1.402204 1.401073 0.000000 31 C 3.716720 3.717371 2.451784 2.451988 1.428649 32 H 6.804177 6.138187 8.071632 7.516732 8.388234 33 H 5.730632 4.946063 6.830381 6.184768 7.030674 34 H 7.071239 6.494820 8.289987 7.802817 8.618080 35 H 6.219719 4.679255 7.159887 5.864739 7.012316 36 H 7.679140 6.358675 8.737640 7.597664 8.706860 37 H 6.504903 5.549589 7.602373 6.799090 7.735358 38 H 6.940494 5.262151 7.794401 6.338963 7.536808 39 H 8.801047 7.012920 9.686678 8.088523 9.374240 40 H 11.145344 10.234121 12.381658 11.564943 12.579160 41 H 11.212507 9.483945 12.145965 10.563343 11.855221 42 H 9.193306 8.515309 10.309871 9.708381 10.549012 43 H 2.919878 4.318255 4.254495 5.318150 5.296086 44 H 9.637005 8.148825 10.348257 8.972548 10.047299 45 H 1.085020 3.403520 2.130759 3.873470 3.388058 46 H 3.392246 1.084229 3.872173 2.147771 3.397487 47 H 2.146768 3.872763 1.084748 3.408610 2.158388 48 H 3.873408 2.148142 3.408770 1.084866 2.157255 31 32 33 34 35 31 C 0.000000 32 H 9.788370 0.000000 33 H 8.347692 3.260284 0.000000 34 H 9.979486 2.603130 1.779887 0.000000 35 H 8.253954 3.058711 4.253742 4.737996 0.000000 36 H 9.985595 2.498607 4.713379 4.525419 1.776427 37 H 9.044116 2.475972 4.854673 4.872192 1.774413 38 H 8.704050 4.031935 2.589308 3.459681 3.479365 39 H 10.522718 4.309952 4.523418 4.584687 3.531069 40 H 13.936440 4.492168 6.144355 4.649250 6.444297 41 H 12.999474 5.796684 6.596312 6.121062 5.550402 42 H 11.821527 4.889448 3.590450 2.545461 6.821354 43 H 6.630353 5.145470 4.654620 5.371622 5.919851 44 H 11.026497 6.954810 4.763610 5.186427 7.105416 45 H 4.580551 6.835052 5.927523 7.085893 6.684974 46 H 4.596809 5.570788 4.463271 5.991469 3.821713 47 H 2.673806 8.949355 7.716292 9.127942 8.179476 48 H 2.674303 8.046656 6.679569 8.330296 6.082023 36 37 38 39 40 36 H 0.000000 37 H 1.772834 0.000000 38 H 3.979939 4.813769 0.000000 39 H 3.151312 4.695302 2.414018 0.000000 40 H 4.943327 6.142677 6.049625 4.950045 0.000000 41 H 4.509049 6.277235 4.769154 2.500305 4.298597 42 H 6.389876 7.162969 4.505600 5.340307 4.633920 43 H 6.816475 5.599351 6.649166 8.331242 9.347003 44 H 7.240556 8.323552 3.663687 4.646304 7.099870 45 H 7.989577 6.716989 7.462823 9.305311 11.182651 46 H 5.527748 4.938064 4.355745 5.995536 9.477542 47 H 9.723432 8.515999 8.823238 10.743971 13.284668 48 H 7.843702 7.212417 6.429954 8.064354 11.907176 41 42 43 44 45 41 H 0.000000 42 H 6.210204 0.000000 43 H 10.472649 7.600084 0.000000 44 H 5.771928 4.165420 9.283928 0.000000 45 H 11.650594 9.233278 2.259014 10.109403 0.000000 46 H 8.464879 7.961830 4.788465 7.397454 4.295759 47 H 13.197132 11.123250 4.704509 11.277006 2.454055 48 H 10.507309 10.115956 6.339788 8.943076 4.958300 46 47 48 46 H 0.000000 47 H 4.956917 0.000000 48 H 2.481262 4.303958 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759742 0.0625767 0.0596728 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.6112614815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000053 -0.000166 -0.000179 Rot= 1.000000 -0.000055 0.000015 0.000016 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3151 594. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850068 A.U. after 8 cycles NFock= 8 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 0.000042053 0.000000330 0.000064078 2 9 -0.000016070 0.000005325 -0.000009752 3 9 -0.000000380 -0.000002815 -0.000007173 4 8 0.000032916 -0.000083442 -0.000012462 5 7 -0.000024364 -0.000030055 -0.000083994 6 7 -0.000015377 0.000027497 -0.000063091 7 7 -0.000007332 -0.000001019 0.000036478 8 7 -0.000107371 0.000068584 0.000016781 9 7 0.000028955 0.000031919 -0.000120730 10 6 0.000010033 0.000045273 -0.000044355 11 6 -0.000010500 -0.000046857 0.000044618 12 6 0.000030969 -0.000017351 0.000063111 13 6 0.000005697 -0.000024797 0.000060874 14 6 0.000003262 0.000013192 0.000003866 15 6 -0.000022590 0.000002971 -0.000041360 16 6 -0.000009200 0.000003491 -0.000019865 17 6 -0.000028478 -0.000003539 -0.000032205 18 6 0.000031029 -0.000011349 0.000025790 19 6 0.000021626 -0.000009418 0.000031478 20 6 0.000033239 0.000023589 -0.000018345 21 6 0.000047070 0.000051892 0.000028001 22 6 -0.000032993 -0.000016847 -0.000027985 23 6 -0.000017315 0.000002165 0.000015100 24 6 -0.000033760 0.000003533 0.000007836 25 6 0.000037565 -0.000030845 0.000043224 26 6 0.000006803 -0.000014086 0.000054199 27 6 0.000015841 0.000005462 -0.000050355 28 6 0.000089978 -0.000002137 0.000035512 29 6 -0.000037327 0.000010060 -0.000054023 30 6 -0.000045333 0.000018480 -0.000110064 31 6 -0.000028899 -0.000054760 0.000241649 32 1 0.000011868 0.000022985 -0.000030267 33 1 -0.000006371 -0.000002960 0.000025977 34 1 0.000000213 0.000007603 -0.000017102 35 1 0.000005190 -0.000009302 -0.000023640 36 1 0.000012825 0.000004727 0.000005610 37 1 -0.000005329 0.000010413 0.000000528 38 1 -0.000015933 0.000023487 -0.000003635 39 1 -0.000014815 -0.000000560 -0.000008018 40 1 -0.000006215 -0.000002684 0.000004221 41 1 -0.000002500 0.000003264 -0.000009740 42 1 0.000015230 -0.000016941 -0.000020306 43 1 -0.000004386 -0.000012434 0.000006939 44 1 0.000002033 -0.000010123 0.000009253 45 1 0.000012620 0.000017174 -0.000023854 46 1 0.000019226 0.000007292 0.000000313 47 1 -0.000011101 -0.000006022 0.000006310 48 1 -0.000012303 -0.000000367 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241649 RMS 0.000038089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211076 RMS 0.000025800 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.50D-07 DEPred=-8.86D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.50D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00367 0.00450 0.00678 0.00762 Eigenvalues --- 0.00988 0.01144 0.01274 0.01497 0.01641 Eigenvalues --- 0.01697 0.01706 0.01794 0.01828 0.01982 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02180 0.02181 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02386 0.02471 0.02503 0.02545 Eigenvalues --- 0.02594 0.02880 0.03851 0.04103 0.04880 Eigenvalues --- 0.04937 0.05389 0.05621 0.05698 0.05834 Eigenvalues --- 0.06059 0.06744 0.07756 0.09341 0.12801 Eigenvalues --- 0.14438 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16014 0.16051 0.16133 0.16181 0.16982 Eigenvalues --- 0.17681 0.18781 0.19897 0.21874 0.22281 Eigenvalues --- 0.22546 0.23081 0.23289 0.23639 0.24175 Eigenvalues --- 0.24210 0.24551 0.24714 0.24936 0.24991 Eigenvalues --- 0.25000 0.25080 0.25175 0.25699 0.25942 Eigenvalues --- 0.26998 0.27700 0.29029 0.29562 0.29882 Eigenvalues --- 0.31542 0.32130 0.33511 0.33672 0.34432 Eigenvalues --- 0.34446 0.34484 0.34600 0.34812 0.35114 Eigenvalues --- 0.35393 0.35402 0.35419 0.35478 0.35483 Eigenvalues --- 0.35560 0.35631 0.35806 0.35853 0.35974 Eigenvalues --- 0.36382 0.40436 0.41303 0.41714 0.42366 Eigenvalues --- 0.42955 0.43056 0.44978 0.45829 0.46226 Eigenvalues --- 0.46752 0.46971 0.47336 0.47618 0.47727 Eigenvalues --- 0.47991 0.48181 0.48631 0.49895 0.52693 Eigenvalues --- 0.52984 0.53492 0.55568 0.56738 0.60483 Eigenvalues --- 0.62704 0.65368 1.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.39613771D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95239 0.71453 -0.19038 -0.20411 -0.12970 RFO-DIIS coefs: -0.03345 -0.04665 -0.06264 Iteration 1 RMS(Cart)= 0.00317341 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30215 0.00005 -0.00039 0.00028 -0.00011 3.30204 R2 3.23364 -0.00004 0.00022 -0.00018 0.00004 3.23368 R3 2.55273 -0.00002 -0.00002 -0.00002 -0.00003 2.55270 R4 2.53006 0.00000 0.00000 -0.00001 -0.00001 2.53005 R5 2.65301 0.00000 0.00016 -0.00013 0.00003 2.65303 R6 1.84527 0.00003 0.00009 -0.00001 0.00008 1.84535 R7 2.55017 -0.00006 0.00014 -0.00017 -0.00003 2.55014 R8 2.73591 0.00005 0.00021 -0.00011 0.00010 2.73600 R9 2.53438 0.00003 -0.00014 0.00014 -0.00000 2.53438 R10 2.45277 0.00004 -0.00008 0.00010 0.00002 2.45279 R11 2.60054 0.00005 -0.00026 0.00023 -0.00002 2.60052 R12 2.49986 0.00001 0.00003 -0.00003 -0.00000 2.49986 R13 2.50022 0.00003 0.00000 -0.00003 -0.00003 2.50020 R14 2.55561 0.00003 -0.00027 0.00022 -0.00005 2.55556 R15 2.19678 0.00008 -0.00011 0.00011 -0.00001 2.19678 R16 2.94790 0.00000 -0.00019 0.00024 0.00005 2.94795 R17 2.92103 0.00007 -0.00011 0.00015 0.00004 2.92107 R18 2.89762 0.00003 -0.00044 0.00053 0.00009 2.89771 R19 2.89052 -0.00001 -0.00014 0.00016 0.00003 2.89055 R20 2.84314 -0.00001 0.00004 -0.00000 0.00004 2.84318 R21 2.06836 -0.00004 0.00024 -0.00027 -0.00004 2.06832 R22 2.06566 -0.00000 0.00003 -0.00001 0.00002 2.06568 R23 2.05985 -0.00002 0.00017 -0.00017 -0.00000 2.05985 R24 2.63623 0.00000 -0.00007 0.00017 0.00010 2.63634 R25 2.63836 0.00005 -0.00032 0.00028 -0.00004 2.63833 R26 2.06159 0.00001 -0.00010 0.00009 -0.00001 2.06158 R27 2.06554 -0.00002 0.00010 -0.00011 -0.00001 2.06552 R28 2.06557 -0.00001 0.00005 -0.00007 -0.00001 2.06556 R29 2.61643 -0.00001 0.00002 -0.00007 -0.00005 2.61639 R30 2.62881 -0.00002 0.00012 -0.00009 0.00004 2.62885 R31 2.04882 -0.00000 0.00003 -0.00003 0.00000 2.04882 R32 2.59433 0.00000 0.00006 -0.00005 0.00001 2.59434 R33 2.77710 0.00001 -0.00002 0.00008 0.00006 2.77716 R34 2.62026 0.00002 -0.00003 0.00008 0.00005 2.62031 R35 2.04735 0.00001 -0.00005 0.00006 0.00001 2.04736 R36 2.61851 0.00003 -0.00013 0.00009 -0.00004 2.61847 R37 2.04864 0.00001 -0.00007 0.00008 0.00001 2.04865 R38 2.04324 -0.00002 0.00009 -0.00009 -0.00000 2.04324 R39 2.04218 0.00000 -0.00006 0.00007 0.00000 2.04218 R40 2.65042 0.00005 -0.00016 0.00019 0.00003 2.65045 R41 2.64962 0.00005 -0.00031 0.00038 0.00007 2.64968 R42 2.04360 -0.00001 0.00005 -0.00006 -0.00001 2.04360 R43 2.61619 0.00000 -0.00001 -0.00005 -0.00006 2.61613 R44 2.05039 -0.00003 0.00011 -0.00010 0.00001 2.05040 R45 2.61798 -0.00002 0.00014 -0.00017 -0.00003 2.61795 R46 2.04890 -0.00002 0.00009 -0.00012 -0.00003 2.04887 R47 2.64978 0.00003 -0.00019 0.00025 0.00006 2.64984 R48 2.04988 -0.00000 0.00001 0.00000 0.00002 2.04989 R49 2.64764 0.00004 -0.00018 0.00018 0.00000 2.64765 R50 2.05010 -0.00000 -0.00001 0.00003 0.00003 2.05013 R51 2.69976 -0.00006 0.00025 -0.00028 -0.00003 2.69972 A1 1.56341 -0.00001 0.00004 -0.00002 0.00003 1.56343 A2 1.87027 -0.00001 0.00004 -0.00044 -0.00040 1.86987 A3 2.09712 0.00006 0.00039 -0.00019 0.00020 2.09732 A4 1.91074 -0.00002 -0.00031 0.00033 0.00002 1.91076 A5 2.27442 -0.00004 -0.00003 -0.00012 -0.00015 2.27427 A6 1.95614 -0.00003 0.00014 -0.00012 0.00002 1.95616 A7 1.79320 -0.00000 0.00048 -0.00052 -0.00004 1.79316 A8 1.79137 -0.00008 0.00047 -0.00047 -0.00001 1.79136 A9 1.87385 -0.00003 0.00011 -0.00032 -0.00022 1.87363 A10 1.90456 0.00006 0.00011 -0.00026 -0.00015 1.90441 A11 1.93184 -0.00001 0.00020 -0.00006 0.00014 1.93198 A12 1.91984 -0.00004 0.00046 -0.00030 0.00016 1.92000 A13 1.90809 0.00003 -0.00051 0.00054 0.00003 1.90812 A14 1.92503 -0.00001 -0.00035 0.00037 0.00003 1.92506 A15 1.94092 0.00002 -0.00040 0.00034 -0.00006 1.94086 A16 1.96901 -0.00001 0.00016 -0.00017 -0.00001 1.96900 A17 1.85563 -0.00001 0.00029 -0.00025 0.00004 1.85567 A18 1.91996 -0.00001 0.00020 -0.00011 0.00008 1.92004 A19 1.90164 0.00000 -0.00011 0.00014 0.00003 1.90167 A20 1.87330 0.00001 -0.00014 0.00005 -0.00008 1.87322 A21 1.94412 0.00010 0.00024 -0.00019 0.00006 1.94418 A22 1.89356 -0.00002 0.00029 -0.00015 0.00013 1.89369 A23 1.87795 -0.00004 -0.00024 0.00002 -0.00022 1.87774 A24 1.89505 -0.00001 -0.00019 0.00025 0.00006 1.89511 A25 1.94580 -0.00003 -0.00020 0.00015 -0.00006 1.94574 A26 1.90647 0.00001 0.00012 -0.00009 0.00003 1.90649 A27 2.14725 0.00002 -0.00053 0.00044 -0.00009 2.14715 A28 2.10602 -0.00000 0.00029 -0.00021 0.00008 2.10609 A29 2.02991 -0.00002 0.00024 -0.00022 0.00002 2.02993 A30 1.92362 0.00003 -0.00042 0.00044 0.00002 1.92364 A31 1.93081 -0.00001 -0.00003 -0.00003 -0.00006 1.93076 A32 1.92049 -0.00001 0.00017 -0.00018 -0.00001 1.92048 A33 1.89991 -0.00001 0.00006 -0.00006 0.00000 1.89991 A34 1.89671 -0.00001 0.00011 -0.00007 0.00003 1.89675 A35 1.89159 0.00000 0.00013 -0.00012 0.00001 1.89160 A36 1.98249 0.00001 -0.00000 -0.00000 -0.00000 1.98249 A37 2.10982 -0.00001 0.00011 -0.00004 0.00007 2.10989 A38 2.19059 0.00000 -0.00010 0.00004 -0.00006 2.19053 A39 2.08237 0.00001 -0.00021 0.00025 0.00004 2.08241 A40 2.04282 -0.00002 0.00038 -0.00038 0.00000 2.04282 A41 2.15800 0.00002 -0.00017 0.00013 -0.00004 2.15796 A42 2.13382 0.00001 -0.00013 0.00014 0.00001 2.13383 A43 2.05548 0.00001 -0.00005 0.00008 0.00003 2.05550 A44 2.09385 -0.00002 0.00018 -0.00021 -0.00003 2.09382 A45 2.00074 0.00000 -0.00004 0.00003 -0.00001 2.00073 A46 2.07646 0.00003 -0.00027 0.00032 0.00006 2.07651 A47 2.20598 -0.00003 0.00031 -0.00036 -0.00005 2.20593 A48 2.04877 -0.00000 0.00004 -0.00002 0.00001 2.04878 A49 2.11079 0.00000 0.00001 0.00003 0.00004 2.11083 A50 2.12363 -0.00000 -0.00004 -0.00001 -0.00005 2.12358 A51 2.06689 -0.00001 0.00003 -0.00005 -0.00002 2.06687 A52 2.12178 0.00000 -0.00002 0.00002 0.00000 2.12178 A53 2.09452 0.00000 -0.00001 0.00003 0.00002 2.09453 A54 1.92711 0.00005 -0.00006 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-0.00001 0.00056 -0.00007 0.00049 1.06403 D62 -1.02612 0.00000 0.00031 0.00021 0.00052 -1.02560 D63 1.92624 -0.00001 -0.00172 0.00015 -0.00157 1.92467 D64 -1.24263 -0.00001 -0.00115 -0.00025 -0.00140 -1.24403 D65 -2.17867 0.00000 -0.00198 0.00038 -0.00160 -2.18027 D66 0.93565 0.00000 -0.00140 -0.00002 -0.00142 0.93422 D67 -0.11204 0.00000 -0.00208 0.00052 -0.00156 -0.11360 D68 3.00227 0.00000 -0.00151 0.00012 -0.00139 3.00089 D69 -0.00072 0.00000 -0.00021 -0.00001 -0.00022 -0.00094 D70 3.14152 0.00000 0.00005 -0.00022 -0.00017 3.14135 D71 3.13623 0.00001 -0.00067 0.00055 -0.00013 3.13610 D72 -0.00471 0.00000 -0.00041 0.00033 -0.00008 -0.00479 D73 3.14079 0.00000 -0.00018 0.00031 0.00014 3.14093 D74 0.00769 0.00000 -0.00009 0.00025 0.00015 0.00784 D75 0.00372 -0.00000 0.00028 -0.00023 0.00005 0.00377 D76 -3.12938 0.00000 0.00036 -0.00030 0.00007 -3.12931 D77 -3.13876 -0.00001 0.00048 -0.00040 0.00008 -3.13868 D78 0.00289 -0.00000 0.00031 -0.00027 0.00003 0.00292 D79 0.00220 -0.00000 0.00022 -0.00019 0.00004 0.00224 D80 -3.13934 -0.00000 0.00005 -0.00007 -0.00001 -3.13935 D81 -0.00036 -0.00000 0.00003 -0.00001 0.00002 -0.00034 D82 -3.14096 0.00000 -0.00016 0.00016 0.00000 -3.14096 D83 3.13256 -0.00000 -0.00006 0.00006 0.00001 3.13257 D84 -0.00804 0.00000 -0.00024 0.00023 -0.00001 -0.00805 D85 0.00190 -0.00000 -0.00053 0.00058 0.00004 0.00194 D86 -3.13420 -0.00000 -0.00058 0.00017 -0.00040 -3.13461 D87 3.13866 -0.00000 0.00016 0.00008 0.00025 3.13891 D88 0.00256 -0.00000 0.00012 -0.00032 -0.00020 0.00236 D89 -3.03780 -0.00001 -0.00243 -0.00078 -0.00321 -3.04101 D90 0.10442 -0.00002 -0.00231 -0.00087 -0.00318 0.10124 D91 0.10881 -0.00001 -0.00315 -0.00027 -0.00342 0.10539 D92 -3.03216 -0.00002 -0.00304 -0.00035 -0.00339 -3.03555 D93 -3.14149 -0.00000 0.00016 -0.00016 0.00000 -3.14148 D94 0.00151 0.00000 0.00011 -0.00007 0.00004 0.00156 D95 0.00005 -0.00000 0.00033 -0.00028 0.00005 0.00010 D96 -3.14013 -0.00000 0.00029 -0.00020 0.00009 -3.14004 D97 3.14062 0.00000 -0.00028 0.00025 -0.00003 3.14059 D98 -0.00239 0.00000 -0.00024 0.00016 -0.00007 -0.00246 D99 -0.00195 0.00000 -0.00010 0.00009 -0.00001 -0.00196 D100 3.13822 -0.00000 -0.00005 0.00000 -0.00005 3.13817 D101 -3.13608 -0.00000 -0.00001 -0.00014 -0.00015 -3.13623 D102 0.01344 -0.00001 -0.00008 -0.00029 -0.00037 0.01307 D103 0.00489 -0.00000 -0.00013 -0.00005 -0.00018 0.00471 D104 -3.12878 -0.00000 -0.00019 -0.00020 -0.00040 -3.12917 D105 3.13711 0.00000 -0.00005 0.00016 0.00011 3.13723 D106 -0.00250 0.00000 -0.00003 0.00013 0.00010 -0.00240 D107 -0.00387 0.00000 0.00006 0.00008 0.00014 -0.00373 D108 3.13970 0.00000 0.00008 0.00005 0.00013 3.13983 D109 -0.00258 0.00000 0.00011 0.00000 0.00011 -0.00247 D110 -3.14035 -0.00000 0.00001 -0.00004 -0.00002 -3.14037 D111 3.13121 0.00000 0.00018 0.00015 0.00032 3.13153 D112 -0.00656 0.00000 0.00008 0.00011 0.00019 -0.00637 D113 0.00056 -0.00000 0.00002 -0.00005 -0.00003 0.00053 D114 -3.13971 -0.00000 -0.00002 -0.00002 -0.00004 -3.13975 D115 3.14014 -0.00000 0.00000 -0.00002 -0.00002 3.14013 D116 -0.00012 -0.00000 -0.00004 0.00001 -0.00003 -0.00015 D117 -0.00081 -0.00000 -0.00003 0.00003 -0.00000 -0.00082 D118 -3.14087 -0.00000 -0.00008 -0.00000 -0.00008 -3.14095 D119 3.13697 0.00000 0.00007 0.00007 0.00014 3.13710 D120 -0.00309 0.00000 0.00002 0.00004 0.00005 -0.00303 D121 0.00182 0.00000 -0.00004 -0.00000 -0.00004 0.00178 D122 -3.14132 0.00000 0.00002 0.00003 0.00004 -3.14128 D123 -3.14109 0.00000 0.00000 -0.00003 -0.00003 -3.14112 D124 -0.00104 0.00000 0.00006 -0.00000 0.00005 -0.00099 Item Value Threshold Converged? Maximum Force 0.000211 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.019009 0.000006 NO RMS Displacement 0.003173 0.000004 NO Predicted change in Energy=-8.808512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748886 -1.701389 2.572976 2 9 0 -3.564230 -1.109018 1.740269 3 9 0 -6.999311 -1.094700 -1.431503 4 8 0 -0.861168 0.276522 -1.256704 5 7 0 -2.124688 2.034738 0.720583 6 7 0 1.548116 -1.025225 0.236918 7 7 0 -1.822210 2.732094 -0.394448 8 7 0 -3.504747 3.732497 0.720752 9 7 0 8.641896 0.948748 -1.673458 10 6 0 -1.551682 -0.213537 -0.136866 11 6 0 -0.885785 -1.565741 0.265246 12 6 0 -1.425187 0.803119 1.020628 13 6 0 -3.028001 -0.455219 -0.473617 14 6 0 -0.802937 -2.518238 -0.928737 15 6 0 0.477445 -1.385866 0.875905 16 6 0 -3.961829 -0.887369 0.468448 17 6 0 -3.505258 -0.252251 -1.769860 18 6 0 2.648595 -0.969918 1.061316 19 6 0 -5.297378 -1.109301 0.178651 20 6 0 -4.837224 -0.462039 -2.112044 21 6 0 -3.129898 2.641544 1.368642 22 6 0 2.400923 -1.304429 2.369567 23 6 0 -5.712467 -0.887380 -1.125627 24 6 0 3.943399 -0.567759 0.494306 25 6 0 -2.679738 3.738431 -0.350771 26 6 0 5.124269 -0.605412 1.250143 27 6 0 4.007610 -0.132884 -0.837157 28 6 0 6.332985 -0.216192 0.698715 29 6 0 5.211648 0.257928 -1.399984 30 6 0 6.383627 0.219417 -0.633179 31 6 0 7.628864 0.621278 -1.206663 32 1 0 -1.529764 -2.010133 1.030594 33 1 0 -0.366724 1.032570 1.168597 34 1 0 -1.839593 0.406391 1.947465 35 1 0 -0.144941 -2.105886 -1.694999 36 1 0 -1.793241 -2.678821 -1.362577 37 1 0 -0.405563 -3.485170 -0.609539 38 1 0 -1.056903 1.231100 -1.320368 39 1 0 -2.797099 0.072516 -2.523853 40 1 0 -5.985804 -1.443246 0.945687 41 1 0 -5.195693 -0.301479 -3.122485 42 1 0 -3.543735 2.264643 2.293715 43 1 0 3.083681 -1.334214 3.206713 44 1 0 -2.700735 4.499469 -1.118794 45 1 0 5.106108 -0.948516 2.279331 46 1 0 3.094967 -0.105401 -1.421835 47 1 0 7.240990 -0.250023 1.291234 48 1 0 5.251119 0.594568 -2.430556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432525 0.000000 3 F 8.742911 4.675481 0.000000 4 O 4.601179 4.267096 6.291868 0.000000 5 N 5.064330 3.604892 6.179547 2.932144 0.000000 6 N 2.559908 5.329462 8.709016 3.119311 4.804872 7 N 5.922154 4.727134 6.520905 2.774333 1.349478 8 N 7.145015 4.948052 6.336087 4.779394 2.187909 9 N 9.346391 12.840461 15.775981 9.535921 11.082876 10 C 3.853513 2.894109 5.668261 1.403925 2.473519 11 C 2.831284 3.091659 6.362078 2.389742 3.834796 12 C 3.661822 2.957982 6.378520 2.404509 1.447830 13 C 5.009945 2.369870 4.134946 2.417403 2.905507 14 C 3.916298 4.090749 6.377639 2.814540 5.019649 15 C 1.747365 4.142331 7.830121 3.017190 4.300670 16 C 5.223266 1.350830 3.588746 3.734286 3.460833 17 C 6.249638 3.613659 3.610071 2.744839 3.652204 18 C 2.535559 6.251362 9.965531 4.386942 5.650513 19 C 6.529983 2.332907 2.342943 4.864228 4.499404 20 C 7.395271 4.108456 2.353298 4.133534 4.649250 21 C 5.946129 3.793872 6.064048 4.199156 1.341134 22 C 1.711191 6.001437 10.141820 5.127424 5.860916 23 C 7.489417 3.588510 1.338846 4.990687 4.981910 24 C 3.976292 7.629540 11.123367 5.182924 6.606502 25 C 7.063668 5.352807 6.571594 4.014066 2.087690 26 C 4.700535 8.716872 12.426255 6.548858 7.732930 27 C 4.970763 8.057836 11.064838 4.903940 6.688065 28 C 6.074605 9.991839 13.529956 7.471430 8.752108 29 C 6.288050 9.420497 12.285688 6.074534 7.840643 30 C 6.761600 10.312995 13.470978 7.271801 8.804515 31 C 8.186241 11.703149 14.730195 8.497176 10.042108 32 H 2.768847 2.335530 6.067609 3.302657 4.100125 33 H 3.269771 3.890662 7.434851 2.588082 2.072557 34 H 3.396207 2.305161 6.347707 3.352742 2.058649 35 H 4.379288 4.948368 6.933564 2.526054 5.186444 36 H 4.786059 3.902349 5.442182 3.100648 5.164015 37 H 3.826622 4.598356 7.061691 3.844050 5.932454 38 H 5.197932 4.596775 6.382312 0.976517 2.439566 39 H 6.457431 4.490795 4.496020 2.322739 3.850820 40 H 6.933308 2.570425 2.607626 5.836953 5.201467 41 H 8.350812 5.192318 2.596470 4.754297 5.445930 42 H 5.850982 3.418818 6.091259 4.873835 2.131031 43 H 2.446979 6.811453 11.101223 6.170769 6.682649 44 H 7.998731 6.354132 7.061888 4.608288 3.128903 45 H 4.431526 8.688562 12.662260 7.043624 7.975833 46 H 4.899979 7.439829 10.142645 3.977957 6.034481 47 H 6.774713 10.848607 14.522842 8.509653 9.657210 48 H 7.111740 9.899917 12.406642 6.232105 8.149006 6 7 8 9 10 6 N 0.000000 7 N 5.086764 0.000000 8 N 6.957114 2.252866 0.000000 9 N 7.607091 10.691759 12.689462 0.000000 10 C 3.226035 2.969222 4.485661 10.374057 0.000000 11 C 2.493358 4.447862 5.927712 10.042805 1.559990 12 C 3.577370 2.425079 3.604961 10.422355 1.545763 13 C 4.665899 3.408690 4.380727 11.815128 1.533404 14 C 3.019153 5.374976 7.006588 10.088581 2.549377 15 C 1.297961 4.884650 6.486877 8.866112 2.552924 16 C 5.516530 4.292210 4.649273 12.915609 2.574735 17 C 5.491924 3.691981 4.699081 12.206762 2.546493 18 C 1.376134 5.984333 7.751923 6.861481 4.432842 19 C 6.846258 5.211675 5.191378 14.211589 3.864218 20 C 6.826959 4.716242 5.233962 13.559844 3.841597 21 C 6.050604 2.196983 1.323046 12.275792 3.592883 22 C 2.313747 6.462828 7.935121 7.769982 4.805761 23 C 7.388612 5.363704 5.443014 14.481686 4.329416 24 C 2.452122 6.702325 8.603392 5.392112 5.542542 25 C 6.396292 1.322866 1.352346 11.735042 4.115376 26 C 3.740554 7.880178 9.672519 4.830792 6.829765 27 C 2.828254 6.510829 8.590911 4.831764 5.603806 28 C 4.874707 8.740401 10.600642 3.509325 7.928820 29 C 4.212767 7.523813 9.620068 3.509789 6.896404 30 C 5.068370 8.585238 10.580870 2.591116 7.962595 31 C 6.463002 9.717924 11.719723 1.162484 9.280292 32 H 3.327658 4.960342 6.080655 10.932957 2.142709 33 H 2.961277 2.729456 4.163815 9.446668 2.158968 34 H 4.056115 3.300568 3.916701 11.102560 2.193545 35 H 2.786858 5.283060 7.156177 9.302675 2.826249 36 H 4.056776 5.496919 6.955178 11.052059 2.763755 37 H 3.253410 6.380245 7.966765 10.131538 3.498656 38 H 3.781834 1.922501 4.051556 9.709330 1.931958 39 H 5.263819 3.543745 4.942032 11.503981 2.707507 40 H 7.578723 6.046895 5.744088 15.051616 4.727106 41 H 7.568907 5.293878 5.822605 13.969310 4.711738 42 H 6.401608 3.226201 2.151819 12.882533 4.002171 43 H 3.357547 7.319221 8.675192 7.740914 5.824263 44 H 7.100207 2.102403 2.149096 11.898343 4.949438 45 H 4.103248 8.288400 9.924106 5.632579 7.120701 46 H 2.447507 5.769362 7.929463 5.651811 4.822260 47 H 5.841347 9.688970 11.474179 3.491273 8.907968 48 H 4.842663 7.664642 9.820516 3.492279 7.224414 11 12 13 14 15 11 C 0.000000 12 C 2.544220 0.000000 13 C 2.523543 2.526894 0.000000 14 C 1.529611 3.901106 3.068239 0.000000 15 C 1.504545 2.903896 3.869815 2.485633 0.000000 16 C 3.156505 3.097935 1.395089 3.819746 4.485719 17 C 3.567710 3.636938 1.396143 3.625565 4.913968 18 C 3.671590 4.443087 5.902938 4.274421 2.218397 19 C 4.435988 4.400016 2.450173 4.838534 5.823336 20 C 4.741681 4.801693 2.440856 4.680133 6.166604 21 C 4.894361 2.531197 3.604752 6.108686 5.429157 22 C 3.911381 4.571708 6.186927 4.755718 2.436683 23 C 5.068684 5.083794 2.796111 5.177060 6.524540 24 C 4.936542 5.565792 7.039173 5.325140 3.581585 25 C 5.633115 3.474289 4.209879 6.557616 6.142554 26 C 6.165469 6.703135 8.333872 6.598348 4.726747 27 C 5.216673 5.817452 7.052367 5.370257 4.119054 28 C 7.356617 7.831466 9.437138 7.672640 5.973850 29 C 6.578560 7.085491 8.322173 6.641115 5.504036 30 C 7.539119 8.003335 9.437126 7.696026 6.303749 31 C 8.913407 9.325757 10.736153 9.001615 7.714176 32 H 1.094509 2.815213 2.631563 2.150680 2.107730 33 H 2.799408 1.093109 3.463059 4.146966 2.578202 34 H 2.762048 1.090024 2.831311 4.230915 3.119149 35 H 2.164063 4.180428 3.539564 1.090940 2.741412 36 H 2.170768 4.235450 2.694307 1.093027 3.440719 37 H 2.163348 4.699628 4.009522 1.093047 2.719067 38 H 3.219592 2.408124 2.728716 3.778281 3.745177 39 H 3.757137 3.870305 2.129621 3.637731 4.940432 40 H 5.146668 5.084387 3.426254 5.615263 6.463880 41 H 5.625868 5.709837 3.426226 5.387287 7.024779 42 H 5.084410 2.871419 3.914301 6.385305 5.613047 43 H 4.945957 5.447666 7.188194 5.797384 3.496828 44 H 6.480462 4.457258 5.007224 7.272274 6.979744 45 H 6.351400 6.878255 8.601500 6.904530 4.856480 46 H 4.563466 5.217551 6.205823 4.610703 3.710879 47 H 8.296278 8.734127 10.421564 8.647417 6.870821 48 H 7.042434 7.518459 8.571785 6.971127 6.135370 16 17 18 19 20 16 C 0.000000 17 C 2.371045 0.000000 18 C 6.637471 6.811792 0.000000 19 C 1.384532 2.782611 7.996063 0.000000 20 C 2.757927 1.391127 8.146511 2.424453 0.000000 21 C 3.735730 4.285456 6.821151 4.492536 4.966121 22 C 6.653781 7.288683 1.372866 8.006374 8.554837 23 C 2.367659 2.385413 8.642736 1.386610 1.385634 24 C 7.911728 7.791565 1.469608 9.262012 9.159890 25 C 4.869590 4.315187 7.249391 5.534694 5.039919 26 C 9.124019 9.149529 2.509479 10.488696 10.514571 27 C 8.110844 7.571483 2.480271 9.411060 8.942302 28 C 10.319239 10.143283 3.778136 11.676192 11.521041 29 C 9.431618 8.739654 3.759633 10.714525 10.099764 30 C 10.462649 9.965167 4.270397 11.784331 11.338383 31 C 11.807886 11.182527 5.699009 13.114944 12.545782 32 H 2.737069 3.851658 4.306005 3.966387 4.817890 33 H 4.135354 4.487281 3.621274 5.466165 5.742981 34 H 2.892264 4.126349 4.777376 4.169209 5.120506 35 H 4.553451 3.838398 4.085528 5.572374 4.989357 36 H 3.356296 2.997519 5.340928 4.137360 3.839486 37 H 4.534055 4.626686 4.294896 5.495076 5.571038 38 H 4.015765 2.897726 4.924187 5.070125 4.217144 39 H 3.351393 1.084189 6.602703 3.866731 2.148824 40 H 2.152494 3.865976 8.648136 1.083417 3.410531 41 H 3.841938 2.165546 8.915372 3.400061 1.084099 42 H 3.666276 4.780050 7.094093 4.351122 5.340283 43 H 7.572119 8.327728 2.219176 8.914141 9.580742 44 H 5.755668 4.863125 7.955025 6.315396 5.492513 45 H 9.247190 9.541298 2.742880 10.614671 10.880749 46 H 7.347314 6.611026 2.666960 8.602374 7.970147 47 H 11.251059 11.173726 4.654159 12.616928 12.550319 48 H 9.771324 8.822004 4.627517 10.999178 10.148524 21 22 23 24 25 21 C 0.000000 22 C 6.867498 0.000000 23 C 5.034316 8.844060 0.000000 24 C 7.816369 2.537424 9.796024 0.000000 25 C 2.088585 7.657923 5.585336 7.945021 0.000000 26 C 8.870628 3.026277 11.097686 1.402556 9.073832 27 C 7.969129 3.773200 9.753582 1.402153 7.742368 28 C 9.907655 4.408755 12.201296 2.423944 9.897961 29 C 9.106498 4.954862 10.987415 2.424572 8.688425 30 C 10.019040 5.215413 12.156603 2.800997 9.726654 31 C 11.245650 6.620358 13.426605 4.229629 10.803540 32 H 4.930802 4.212026 4.837858 5.685381 6.023006 33 H 3.203739 3.816250 6.125899 4.646814 3.870426 34 H 2.644964 4.592063 5.110469 6.041824 4.134033 35 H 6.390145 4.862557 5.727677 4.886043 6.510621 36 H 6.128008 5.780040 4.315754 6.388555 6.556733 37 H 6.990839 4.637572 5.931112 5.351937 7.577549 38 H 3.676607 5.656950 5.118609 5.615332 3.140131 39 H 4.675700 7.270555 3.372803 7.413066 4.263214 40 H 5.002058 8.507872 2.161954 9.977940 6.281771 41 H 5.753183 9.427466 2.144243 9.832349 5.507568 42 H 1.081237 6.934189 5.131330 8.204727 3.148309 43 H 7.602219 1.080676 9.815348 2.946816 8.461940 44 H 3.134231 8.478255 6.171606 8.510194 1.081425 45 H 9.030487 2.729990 11.341915 2.164066 9.460672 46 H 7.354008 4.036595 8.847041 2.145975 7.019220 47 H 10.766730 5.069598 13.192403 3.407368 10.817800 48 H 9.426848 5.896693 11.139983 3.408218 8.781108 26 27 28 29 30 26 C 0.000000 27 C 2.413925 0.000000 28 C 1.384398 2.788049 0.000000 29 C 2.788577 1.385358 2.426257 0.000000 30 C 2.411063 2.410640 1.402234 1.401073 0.000000 31 C 3.716673 3.717362 2.451759 2.452005 1.428633 32 H 6.804234 6.138001 8.071629 7.516545 8.388134 33 H 5.730676 4.951377 6.831274 6.189985 7.033837 34 H 7.071448 6.498824 8.290839 7.806885 8.620675 35 H 6.220118 4.676784 7.159912 5.862398 7.011184 36 H 7.679667 6.356708 8.737793 7.595681 8.705917 37 H 6.506187 5.546686 7.603011 6.796223 7.734186 38 H 6.941699 5.267184 7.796268 6.344142 7.540372 39 H 8.800609 7.013644 9.686420 8.089345 9.374538 40 H 11.145779 10.235423 12.382214 11.566291 12.580146 41 H 11.212220 9.484299 12.145751 10.563745 11.855321 42 H 9.190242 8.518996 10.307675 9.712211 10.549985 43 H 2.919473 4.318533 4.254175 5.318347 5.296054 44 H 9.638588 8.157200 10.351275 8.981957 10.053870 45 H 1.085025 3.403594 2.130698 3.873500 3.388043 46 H 3.392277 1.084214 3.872179 2.147749 3.397465 47 H 2.146741 3.872792 1.084756 3.408650 2.158427 48 H 3.873446 2.148121 3.408827 1.084880 2.157285 31 32 33 34 35 31 C 0.000000 32 H 9.788264 0.000000 33 H 8.351075 3.260330 0.000000 34 H 9.982303 2.603120 1.779910 0.000000 35 H 8.252754 3.058719 4.254325 4.738241 0.000000 36 H 9.984540 2.498766 4.713408 4.525158 1.776416 37 H 9.042759 2.475803 4.855230 4.872265 1.774421 38 H 8.707890 4.031900 2.590504 3.459983 3.479583 39 H 10.523158 4.310181 4.523562 4.584863 3.530776 40 H 13.937505 4.492757 6.144380 4.649277 6.444222 41 H 12.999659 5.797121 6.596364 6.121183 5.550108 42 H 11.822870 4.891346 3.588494 2.545013 6.823721 43 H 6.630274 5.145507 4.654126 5.371596 5.919989 44 H 11.033980 6.954565 4.764363 5.186213 7.105971 45 H 4.580470 6.835289 5.925397 7.084396 6.686428 46 H 4.596801 5.570507 4.470865 5.996999 3.817534 47 H 2.673780 8.949416 7.716048 9.127897 8.180085 48 H 2.674378 8.046390 6.686248 8.335507 6.078730 36 37 38 39 40 36 H 0.000000 37 H 1.772827 0.000000 38 H 3.978876 4.813806 0.000000 39 H 3.150579 4.694803 2.412255 0.000000 40 H 4.942905 6.142253 6.048239 4.950058 0.000000 41 H 4.508405 6.276634 4.767181 2.500297 4.298597 42 H 6.393006 7.165010 4.507121 5.345263 4.639969 43 H 6.816946 5.600466 6.649793 8.330778 9.347710 44 H 7.239532 8.323559 3.664022 4.645577 7.097156 45 H 7.991149 6.720022 7.462658 9.304503 11.182749 46 H 5.524544 4.933191 4.362861 5.996878 9.479208 47 H 9.724151 8.517563 8.824353 10.743470 13.285001 48 H 7.840833 7.208218 6.436523 8.065672 11.908826 41 42 43 44 45 41 H 0.000000 42 H 6.216846 0.000000 43 H 10.472504 7.596577 0.000000 44 H 5.769636 4.165371 9.284468 0.000000 45 H 11.650124 9.227372 2.258099 10.108145 0.000000 46 H 8.465560 7.968362 4.788901 7.408565 4.295831 47 H 13.196767 11.119299 4.704014 11.278467 2.453966 48 H 10.507975 10.122121 6.340094 8.955499 4.958343 46 47 48 46 H 0.000000 47 H 4.956931 0.000000 48 H 2.481222 4.304026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759319 0.0625536 0.0596734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5010082419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000080 -0.000086 -0.000114 Rot= 1.000000 -0.000033 -0.000007 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3062 355. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3151 593. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850120 A.U. after 8 cycles NFock= 8 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 0.000056964 -0.000007227 0.000089926 2 9 -0.000006613 0.000008686 -0.000009447 3 9 -0.000005784 -0.000002971 -0.000011257 4 8 -0.000023832 -0.000051155 -0.000025884 5 7 0.000011550 -0.000034394 -0.000045452 6 7 -0.000014163 0.000016637 -0.000071297 7 7 -0.000028874 -0.000002168 0.000052362 8 7 -0.000108512 0.000086649 0.000019768 9 7 0.000093217 0.000017851 -0.000014919 10 6 0.000024958 0.000040370 -0.000057311 11 6 -0.000012639 -0.000033702 0.000055466 12 6 0.000004103 -0.000035242 0.000060052 13 6 0.000011006 -0.000028524 0.000114516 14 6 0.000004877 0.000023083 0.000022134 15 6 -0.000021031 0.000020075 -0.000079149 16 6 0.000018964 0.000016550 -0.000048607 17 6 -0.000030807 -0.000005343 -0.000037040 18 6 0.000049923 0.000000109 0.000028185 19 6 0.000000011 -0.000012140 0.000012361 20 6 0.000047834 0.000029215 -0.000024255 21 6 0.000027600 0.000025745 0.000008850 22 6 -0.000051304 -0.000021911 -0.000032157 23 6 -0.000017732 -0.000006317 0.000039481 24 6 -0.000047823 0.000007575 0.000000535 25 6 0.000051125 -0.000016684 0.000007131 26 6 -0.000014301 -0.000025320 0.000061524 27 6 0.000019051 -0.000009538 -0.000002035 28 6 0.000086091 0.000010161 0.000003967 29 6 -0.000016461 0.000025436 -0.000084190 30 6 0.000021136 -0.000011938 0.000044758 31 6 -0.000149231 -0.000018404 0.000006258 32 1 -0.000006955 0.000017740 -0.000026169 33 1 -0.000006265 -0.000007576 0.000016391 34 1 0.000009488 0.000004444 -0.000007752 35 1 0.000006613 -0.000009195 -0.000025566 36 1 0.000011948 0.000000869 0.000004101 37 1 -0.000000133 0.000007599 0.000000783 38 1 0.000016402 0.000006295 -0.000007734 39 1 -0.000016918 -0.000001319 -0.000010293 40 1 -0.000001458 -0.000000537 0.000003043 41 1 -0.000000733 0.000003010 -0.000005560 42 1 0.000020764 -0.000026317 -0.000020789 43 1 -0.000012216 -0.000012091 0.000006725 44 1 0.000000323 -0.000004168 0.000009839 45 1 0.000010116 0.000016390 -0.000028924 46 1 0.000012416 0.000006945 -0.000003546 47 1 -0.000015358 -0.000005036 0.000001399 48 1 -0.000007335 -0.000002216 0.000009780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149231 RMS 0.000034626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091672 RMS 0.000022406 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= -5.17D-07 DEPred=-8.81D-07 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.33D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00368 0.00451 0.00681 0.00769 Eigenvalues --- 0.00992 0.01182 0.01274 0.01496 0.01645 Eigenvalues --- 0.01701 0.01721 0.01799 0.01822 0.01987 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02181 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02386 0.02498 0.02527 0.02584 Eigenvalues --- 0.02600 0.02852 0.03872 0.04855 0.04915 Eigenvalues --- 0.05379 0.05615 0.05693 0.05806 0.05844 Eigenvalues --- 0.06632 0.07164 0.08067 0.09308 0.12803 Eigenvalues --- 0.14492 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16017 0.16057 0.16085 0.16275 0.17035 Eigenvalues --- 0.17678 0.18752 0.20079 0.21979 0.22296 Eigenvalues --- 0.22614 0.23014 0.23309 0.23664 0.24134 Eigenvalues --- 0.24217 0.24639 0.24831 0.24933 0.25000 Eigenvalues --- 0.25008 0.25087 0.25261 0.25633 0.25971 Eigenvalues --- 0.26899 0.27752 0.29038 0.29526 0.29778 Eigenvalues --- 0.31443 0.32247 0.33391 0.33784 0.34422 Eigenvalues --- 0.34449 0.34480 0.34533 0.34765 0.35061 Eigenvalues --- 0.35377 0.35405 0.35453 0.35476 0.35496 Eigenvalues --- 0.35520 0.35610 0.35833 0.35869 0.35966 Eigenvalues --- 0.36172 0.40440 0.41165 0.41686 0.42400 Eigenvalues --- 0.42934 0.43154 0.45092 0.45707 0.46117 Eigenvalues --- 0.46733 0.46998 0.47544 0.47626 0.47689 Eigenvalues --- 0.48054 0.48171 0.48837 0.49380 0.52444 Eigenvalues --- 0.52894 0.53567 0.55471 0.56824 0.60530 Eigenvalues --- 0.62968 0.65168 1.26846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.63201483D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87260 0.26529 0.04324 -0.11090 -0.05091 RFO-DIIS coefs: 0.00004 0.00223 -0.01016 -0.01144 Iteration 1 RMS(Cart)= 0.00132348 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30204 0.00007 -0.00005 0.00018 0.00013 3.30217 R2 3.23368 -0.00006 0.00007 -0.00019 -0.00013 3.23356 R3 2.55270 -0.00001 0.00001 -0.00005 -0.00004 2.55266 R4 2.53005 0.00001 -0.00003 0.00005 0.00002 2.53008 R5 2.65303 0.00001 0.00003 -0.00000 0.00003 2.65306 R6 1.84535 0.00000 0.00002 -0.00001 0.00002 1.84536 R7 2.55014 -0.00005 0.00007 -0.00015 -0.00008 2.55007 R8 2.73600 0.00004 0.00001 0.00006 0.00008 2.73608 R9 2.53438 0.00003 -0.00003 0.00005 0.00002 2.53440 R10 2.45279 0.00004 -0.00003 0.00009 0.00006 2.45285 R11 2.60052 0.00005 -0.00003 0.00011 0.00008 2.60060 R12 2.49986 0.00001 -0.00001 0.00001 0.00000 2.49986 R13 2.50020 0.00006 0.00001 0.00006 0.00007 2.50027 R14 2.55556 0.00004 -0.00004 0.00010 0.00006 2.55562 R15 2.19678 0.00009 -0.00002 0.00008 0.00005 2.19683 R16 2.94795 -0.00001 0.00007 -0.00008 -0.00001 2.94794 R17 2.92107 0.00005 -0.00002 0.00014 0.00012 2.92119 R18 2.89771 -0.00000 -0.00005 0.00009 0.00004 2.89776 R19 2.89055 -0.00002 0.00001 -0.00003 -0.00002 2.89053 R20 2.84318 -0.00002 0.00003 -0.00005 -0.00002 2.84316 R21 2.06832 -0.00002 0.00003 -0.00008 -0.00006 2.06826 R22 2.06568 -0.00001 0.00000 -0.00001 -0.00001 2.06567 R23 2.05985 -0.00001 0.00003 -0.00007 -0.00004 2.05981 R24 2.63634 -0.00004 -0.00001 -0.00001 -0.00002 2.63632 R25 2.63833 0.00005 -0.00004 0.00012 0.00008 2.63841 R26 2.06158 0.00002 -0.00002 0.00006 0.00003 2.06161 R27 2.06552 -0.00001 0.00001 -0.00005 -0.00004 2.06549 R28 2.06556 -0.00000 0.00000 -0.00002 -0.00002 2.06554 R29 2.61639 0.00000 -0.00001 0.00001 -0.00001 2.61638 R30 2.62885 -0.00003 0.00002 -0.00005 -0.00003 2.62882 R31 2.04882 -0.00000 0.00000 -0.00001 -0.00001 2.04881 R32 2.59434 0.00000 -0.00000 0.00001 0.00000 2.59434 R33 2.77716 -0.00001 0.00001 -0.00001 0.00000 2.77716 R34 2.62031 0.00000 0.00001 0.00000 0.00002 2.62033 R35 2.04736 0.00000 -0.00000 0.00002 0.00001 2.04737 R36 2.61847 0.00004 -0.00002 0.00006 0.00004 2.61851 R37 2.04865 0.00001 -0.00000 0.00002 0.00002 2.04867 R38 2.04324 -0.00002 0.00002 -0.00007 -0.00004 2.04320 R39 2.04218 -0.00000 -0.00000 0.00001 0.00000 2.04219 R40 2.65045 0.00004 -0.00003 0.00011 0.00008 2.65053 R41 2.64968 0.00002 -0.00001 0.00008 0.00007 2.64976 R42 2.04360 -0.00001 0.00002 -0.00003 -0.00001 2.04358 R43 2.61613 0.00003 -0.00002 0.00005 0.00003 2.61616 R44 2.05040 -0.00003 0.00003 -0.00009 -0.00006 2.05034 R45 2.61795 -0.00001 0.00000 -0.00003 -0.00003 2.61792 R46 2.04887 -0.00001 0.00001 -0.00004 -0.00003 2.04884 R47 2.64984 0.00001 -0.00001 0.00005 0.00005 2.64989 R48 2.04989 -0.00001 0.00001 -0.00003 -0.00002 2.04987 R49 2.64765 0.00003 -0.00003 0.00008 0.00006 2.64770 R50 2.05013 -0.00001 0.00001 -0.00003 -0.00001 2.05011 R51 2.69972 -0.00005 0.00003 -0.00013 -0.00010 2.69963 A1 1.56343 -0.00001 0.00003 -0.00007 -0.00004 1.56340 A2 1.86987 0.00003 0.00004 -0.00005 -0.00001 1.86987 A3 2.09732 0.00005 0.00007 0.00009 0.00016 2.09748 A4 1.91076 -0.00003 -0.00005 -0.00001 -0.00005 1.91071 A5 2.27427 -0.00002 -0.00001 -0.00006 -0.00007 2.27420 A6 1.95616 -0.00004 0.00006 -0.00015 -0.00009 1.95607 A7 1.79316 0.00003 0.00016 -0.00017 -0.00000 1.79315 A8 1.79136 -0.00008 0.00023 -0.00043 -0.00020 1.79117 A9 1.87363 -0.00002 0.00008 -0.00018 -0.00011 1.87352 A10 1.90441 0.00007 0.00001 0.00036 0.00037 1.90478 A11 1.93198 -0.00002 0.00005 -0.00003 0.00002 1.93200 A12 1.92000 -0.00006 0.00009 -0.00039 -0.00030 1.91970 A13 1.90812 0.00003 -0.00009 0.00006 -0.00003 1.90809 A14 1.92506 -0.00001 -0.00013 0.00016 0.00003 1.92509 A15 1.94086 0.00003 -0.00005 0.00017 0.00011 1.94097 A16 1.96900 -0.00001 0.00006 -0.00013 -0.00007 1.96893 A17 1.85567 -0.00002 0.00003 -0.00013 -0.00010 1.85557 A18 1.92004 -0.00002 0.00006 -0.00013 -0.00007 1.91997 A19 1.90167 -0.00000 -0.00002 0.00004 0.00001 1.90168 A20 1.87322 0.00002 -0.00007 0.00019 0.00011 1.87334 A21 1.94418 0.00009 0.00002 0.00023 0.00026 1.94443 A22 1.89369 -0.00002 0.00005 -0.00001 0.00004 1.89373 A23 1.87774 -0.00003 -0.00004 -0.00011 -0.00015 1.87759 A24 1.89511 -0.00001 -0.00003 0.00013 0.00010 1.89521 A25 1.94574 -0.00003 -0.00004 -0.00008 -0.00012 1.94562 A26 1.90649 0.00000 0.00005 -0.00017 -0.00012 1.90637 A27 2.14715 0.00002 -0.00012 0.00018 0.00006 2.14722 A28 2.10609 -0.00001 0.00008 -0.00009 -0.00001 2.10608 A29 2.02993 -0.00002 0.00004 -0.00009 -0.00005 2.02988 A30 1.92364 0.00003 -0.00010 0.00030 0.00020 1.92384 A31 1.93076 -0.00000 0.00001 -0.00003 -0.00002 1.93073 A32 1.92048 -0.00002 0.00004 -0.00013 -0.00009 1.92039 A33 1.89991 -0.00001 0.00002 -0.00004 -0.00002 1.89989 A34 1.89675 -0.00001 0.00003 -0.00006 -0.00003 1.89672 A35 1.89160 0.00000 0.00002 -0.00005 -0.00003 1.89156 A36 1.98249 0.00001 -0.00004 0.00008 0.00004 1.98253 A37 2.10989 -0.00002 0.00006 -0.00012 -0.00006 2.10983 A38 2.19053 0.00001 -0.00001 0.00004 0.00002 2.19055 A39 2.08241 -0.00001 -0.00004 0.00005 0.00000 2.08241 A40 2.04282 -0.00001 0.00007 -0.00012 -0.00005 2.04277 A41 2.15796 0.00002 -0.00003 0.00008 0.00005 2.15800 A42 2.13383 0.00001 -0.00003 0.00006 0.00003 2.13386 A43 2.05550 0.00002 -0.00003 0.00012 0.00009 2.05560 A44 2.09382 -0.00002 0.00006 -0.00018 -0.00012 2.09370 A45 2.00073 0.00000 -0.00001 0.00002 0.00001 2.00074 A46 2.07651 0.00001 -0.00002 0.00010 0.00008 2.07659 A47 2.20593 -0.00002 0.00004 -0.00012 -0.00008 2.20585 A48 2.04878 -0.00001 0.00001 -0.00003 -0.00002 2.04876 A49 2.11083 0.00000 0.00001 0.00000 0.00001 2.11084 A50 2.12358 0.00000 -0.00002 0.00003 0.00001 2.12359 A51 2.06687 -0.00000 0.00001 -0.00003 -0.00002 2.06685 A52 2.12178 -0.00000 0.00001 -0.00002 -0.00001 2.12177 A53 2.09453 0.00000 -0.00002 0.00005 0.00003 2.09456 A54 1.92710 0.00006 -0.00011 0.00024 0.00014 1.92724 A55 2.14430 -0.00006 0.00008 -0.00027 -0.00019 2.14412 A56 2.21175 0.00000 0.00003 0.00003 0.00005 2.21180 A57 1.92194 0.00004 -0.00004 0.00012 0.00008 1.92202 A58 2.10769 -0.00004 0.00005 -0.00017 -0.00012 2.10757 A59 2.25355 -0.00000 -0.00001 0.00005 0.00004 2.25359 A60 2.06899 0.00001 -0.00001 0.00004 0.00002 2.06901 A61 2.08520 -0.00001 0.00002 -0.00005 -0.00003 2.08517 A62 2.12899 -0.00000 -0.00001 0.00002 0.00001 2.12900 A63 2.12531 -0.00001 0.00003 -0.00010 -0.00007 2.12524 A64 2.08471 0.00001 -0.00003 0.00008 0.00006 2.08477 A65 2.07316 0.00000 -0.00001 0.00002 0.00001 2.07317 A66 2.00235 0.00003 -0.00024 0.00036 0.00012 2.00247 A67 2.12291 -0.00002 0.00012 -0.00020 -0.00008 2.12283 A68 2.15791 -0.00001 0.00012 -0.00016 -0.00004 2.15788 A69 2.10935 -0.00000 0.00000 -0.00001 -0.00001 2.10934 A70 2.10083 0.00001 -0.00001 0.00008 0.00007 2.10090 A71 2.07297 -0.00001 0.00001 -0.00007 -0.00006 2.07292 A72 2.10957 0.00002 -0.00002 0.00007 0.00005 2.10961 A73 2.07304 0.00000 -0.00003 0.00008 0.00005 2.07309 A74 2.10058 -0.00002 0.00005 -0.00015 -0.00010 2.10048 A75 2.09117 -0.00002 0.00004 -0.00012 -0.00008 2.09109 A76 2.09960 -0.00000 0.00002 -0.00005 -0.00004 2.09956 A77 2.09241 0.00002 -0.00006 0.00017 0.00012 2.09253 A78 2.09082 -0.00003 0.00005 -0.00016 -0.00011 2.09071 A79 2.10028 0.00001 -0.00000 0.00001 0.00000 2.10029 A80 2.09208 0.00002 -0.00005 0.00015 0.00011 2.09219 A81 2.09229 0.00004 -0.00006 0.00021 0.00014 2.09243 A82 2.09457 -0.00001 0.00004 -0.00010 -0.00006 2.09450 A83 2.09633 -0.00003 0.00003 -0.00011 -0.00008 2.09625 A84 3.14187 -0.00006 -0.00067 -0.00013 -0.00080 3.14107 A85 3.14113 0.00001 -0.00005 0.00046 0.00040 3.14153 D1 0.00660 -0.00000 0.00003 -0.00010 -0.00008 0.00652 D2 3.12412 -0.00000 0.00001 -0.00022 -0.00021 3.12390 D3 -0.00455 0.00000 0.00004 0.00005 0.00010 -0.00445 D4 3.13249 0.00000 0.00011 0.00004 0.00015 3.13263 D5 -2.80795 0.00002 -0.00077 0.00038 -0.00039 -2.80834 D6 -0.72774 -0.00002 -0.00061 0.00001 -0.00060 -0.72835 D7 1.39386 0.00001 -0.00073 0.00043 -0.00030 1.39356 D8 3.10286 0.00001 0.00023 0.00048 0.00071 3.10358 D9 0.00071 0.00000 -0.00003 -0.00001 -0.00004 0.00067 D10 -0.98684 -0.00003 0.00055 -0.00085 -0.00030 -0.98714 D11 1.09831 0.00000 0.00056 -0.00056 0.00000 1.09831 D12 -3.12425 -0.00002 0.00062 -0.00083 -0.00021 -3.12446 D13 2.10599 -0.00001 0.00087 -0.00024 0.00063 2.10662 D14 -2.09204 0.00002 0.00088 0.00005 0.00093 -2.09111 D15 -0.03142 -0.00001 0.00094 -0.00022 0.00072 -0.03070 D16 -0.00606 0.00001 0.00003 0.00022 0.00025 -0.00581 D17 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D18 -3.10294 -0.00001 -0.00027 -0.00034 -0.00061 -3.10355 D19 0.04644 -0.00002 -0.00030 -0.00056 -0.00086 0.04558 D20 -0.00665 0.00000 -0.00009 0.00012 0.00003 -0.00662 D21 -3.12286 0.00000 -0.00007 0.00025 0.00018 -3.12268 D22 0.00307 0.00000 0.00013 -0.00008 0.00005 0.00312 D23 -3.13427 0.00000 -0.00003 0.00001 -0.00002 -3.13429 D24 0.00490 -0.00001 0.00002 -0.00021 -0.00019 0.00471 D25 3.14137 0.00000 0.00002 0.00009 0.00011 3.14148 D26 0.00839 -0.00001 -0.00001 -0.00033 -0.00034 0.00805 D27 -3.14136 -0.00000 0.00002 -0.00009 -0.00008 -3.14143 D28 -0.00840 0.00001 -0.00001 0.00034 0.00033 -0.00807 D29 3.13843 0.00000 -0.00001 0.00004 0.00003 3.13846 D30 -0.91907 0.00003 -0.00014 0.00015 0.00001 -0.91906 D31 1.24778 0.00001 -0.00007 0.00002 -0.00005 1.24774 D32 -2.98675 0.00002 -0.00010 0.00009 -0.00001 -2.98676 D33 -2.98924 -0.00002 -0.00024 0.00004 -0.00021 -2.98945 D34 -0.82239 -0.00003 -0.00017 -0.00009 -0.00026 -0.82265 D35 1.22626 -0.00002 -0.00021 -0.00002 -0.00023 1.22604 D36 1.17754 0.00001 -0.00008 0.00004 -0.00004 1.17750 D37 -2.93879 -0.00001 -0.00001 -0.00009 -0.00010 -2.93888 D38 -0.89014 0.00000 -0.00005 -0.00001 -0.00006 -0.89020 D39 1.16899 0.00002 -0.00010 0.00023 0.00013 1.16912 D40 -0.91532 -0.00000 -0.00016 0.00003 -0.00013 -0.91545 D41 -3.01643 0.00002 -0.00017 0.00020 0.00003 -3.01640 D42 -3.06304 0.00001 0.00005 -0.00000 0.00005 -3.06299 D43 1.13583 -0.00002 -0.00001 -0.00020 -0.00021 1.13562 D44 -0.96528 0.00000 -0.00002 -0.00003 -0.00005 -0.96533 D45 -0.95681 0.00000 -0.00009 -0.00007 -0.00016 -0.95697 D46 -3.04112 -0.00002 -0.00015 -0.00027 -0.00042 -3.04155 D47 1.14095 -0.00000 -0.00016 -0.00010 -0.00026 1.14069 D48 -3.09222 -0.00002 0.00064 -0.00032 0.00032 -3.09190 D49 0.05412 -0.00002 0.00056 -0.00017 0.00039 0.05450 D50 1.13051 -0.00001 0.00057 -0.00011 0.00046 1.13097 D51 -2.00633 -0.00001 0.00049 0.00003 0.00052 -2.00581 D52 -0.98282 0.00005 0.00060 0.00023 0.00083 -0.98199 D53 2.16352 0.00005 0.00052 0.00037 0.00089 2.16441 D54 1.12628 -0.00000 0.00016 -0.00017 -0.00001 1.12627 D55 -0.97575 -0.00001 0.00020 -0.00030 -0.00010 -0.97585 D56 -3.06538 -0.00000 0.00015 -0.00013 0.00002 -3.06537 D57 -1.06805 0.00001 0.00008 -0.00003 0.00005 -1.06800 D58 3.11309 0.00000 0.00013 -0.00017 -0.00004 3.11305 D59 1.02346 0.00001 0.00008 0.00000 0.00008 1.02354 D60 -3.11712 -0.00000 0.00015 -0.00021 -0.00006 -3.11718 D61 1.06403 -0.00001 0.00020 -0.00034 -0.00014 1.06388 D62 -1.02560 -0.00000 0.00015 -0.00017 -0.00003 -1.02563 D63 1.92467 -0.00001 -0.00035 0.00010 -0.00026 1.92441 D64 -1.24403 -0.00001 -0.00038 -0.00003 -0.00041 -1.24444 D65 -2.18027 0.00001 -0.00034 0.00013 -0.00021 -2.18048 D66 0.93422 0.00001 -0.00036 -0.00001 -0.00037 0.93385 D67 -0.11360 0.00000 -0.00038 0.00021 -0.00017 -0.11377 D68 3.00089 0.00000 -0.00040 0.00008 -0.00032 3.00056 D69 -0.00094 0.00001 0.00001 0.00008 0.00008 -0.00085 D70 3.14135 0.00000 -0.00007 0.00016 0.00010 3.14145 D71 3.13610 0.00001 0.00008 -0.00006 0.00002 3.13612 D72 -0.00479 0.00000 0.00000 0.00003 0.00003 -0.00476 D73 3.14093 -0.00000 0.00001 -0.00002 -0.00001 3.14092 D74 0.00784 0.00000 0.00005 -0.00007 -0.00002 0.00782 D75 0.00377 -0.00000 -0.00006 0.00011 0.00005 0.00382 D76 -3.12931 0.00000 -0.00002 0.00006 0.00004 -3.12928 D77 -3.13868 -0.00001 -0.00003 -0.00002 -0.00005 -3.13873 D78 0.00292 -0.00000 -0.00004 0.00002 -0.00002 0.00291 D79 0.00224 -0.00000 0.00004 -0.00010 -0.00006 0.00217 D80 -3.13935 -0.00000 0.00003 -0.00006 -0.00003 -3.13938 D81 -0.00034 -0.00000 0.00007 -0.00017 -0.00009 -0.00043 D82 -3.14096 0.00000 0.00000 0.00003 0.00003 -3.14093 D83 3.13257 -0.00000 0.00003 -0.00012 -0.00008 3.13249 D84 -0.00805 0.00000 -0.00004 0.00008 0.00004 -0.00801 D85 0.00194 -0.00000 -0.00010 0.00000 -0.00010 0.00184 D86 -3.13461 -0.00000 -0.00017 0.00002 -0.00016 -3.13477 D87 3.13891 -0.00000 0.00007 -0.00010 -0.00003 3.13888 D88 0.00236 -0.00000 0.00000 -0.00008 -0.00008 0.00228 D89 -3.04101 -0.00001 -0.00054 -0.00066 -0.00120 -3.04220 D90 0.10124 -0.00001 -0.00049 -0.00084 -0.00132 0.09992 D91 0.10539 -0.00001 -0.00072 -0.00056 -0.00127 0.10411 D92 -3.03555 -0.00001 -0.00067 -0.00073 -0.00140 -3.03695 D93 -3.14148 -0.00000 0.00006 -0.00013 -0.00007 -3.14156 D94 0.00156 -0.00000 -0.00003 0.00004 0.00002 0.00157 D95 0.00010 -0.00000 0.00006 -0.00017 -0.00011 -0.00000 D96 -3.14004 -0.00000 -0.00002 0.00000 -0.00002 -3.14006 D97 3.14059 0.00000 -0.00011 0.00026 0.00015 3.14074 D98 -0.00246 0.00000 -0.00003 0.00009 0.00006 -0.00240 D99 -0.00196 0.00000 -0.00004 0.00007 0.00003 -0.00193 D100 3.13817 -0.00000 0.00004 -0.00011 -0.00006 3.13811 D101 -3.13623 -0.00000 0.00001 -0.00017 -0.00016 -3.13639 D102 0.01307 -0.00001 -0.00001 -0.00027 -0.00028 0.01279 D103 0.00471 -0.00000 -0.00004 0.00001 -0.00004 0.00467 D104 -3.12917 -0.00000 -0.00006 -0.00010 -0.00016 -3.12933 D105 3.13723 0.00000 -0.00002 0.00016 0.00014 3.13737 D106 -0.00240 0.00000 -0.00002 0.00016 0.00015 -0.00226 D107 -0.00373 -0.00000 0.00003 -0.00001 0.00002 -0.00371 D108 3.13983 0.00000 0.00003 -0.00001 0.00003 3.13985 D109 -0.00247 0.00000 0.00003 -0.00000 0.00002 -0.00244 D110 -3.14037 -0.00000 0.00000 -0.00002 -0.00002 -3.14039 D111 3.13153 0.00000 0.00005 0.00010 0.00015 3.13168 D112 -0.00637 0.00000 0.00002 0.00008 0.00010 -0.00627 D113 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13975 -0.00000 -0.00001 -0.00001 -0.00001 -3.13976 D115 3.14013 0.00000 -0.00000 0.00000 -0.00000 3.14012 D116 -0.00015 -0.00000 -0.00001 -0.00001 -0.00001 -0.00016 D117 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D118 -3.14095 0.00000 -0.00002 0.00001 -0.00001 -3.14096 D119 3.13710 0.00000 0.00003 0.00002 0.00005 3.13715 D120 -0.00303 0.00000 0.00000 0.00004 0.00004 -0.00299 D121 0.00178 -0.00000 -0.00001 0.00000 -0.00001 0.00177 D122 -3.14128 -0.00000 0.00001 -0.00001 -0.00000 -3.14128 D123 -3.14112 0.00000 -0.00001 0.00001 0.00000 -3.14112 D124 -0.00099 -0.00000 0.00001 -0.00000 0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.006656 0.000006 NO RMS Displacement 0.001324 0.000004 NO Predicted change in Energy=-3.116585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748796 -1.700228 2.572764 2 9 0 -3.564776 -1.108070 1.740064 3 9 0 -6.999274 -1.095835 -1.432315 4 8 0 -0.861377 0.276729 -1.257048 5 7 0 -2.125186 2.034819 0.721351 6 7 0 1.548098 -1.024791 0.236396 7 7 0 -1.822678 2.733101 -0.393041 8 7 0 -3.504783 3.733138 0.723369 9 7 0 8.643086 0.946615 -1.672929 10 6 0 -1.551916 -0.213303 -0.137194 11 6 0 -0.885814 -1.565392 0.264942 12 6 0 -1.425625 0.803019 1.020702 13 6 0 -3.028196 -0.455275 -0.474009 14 6 0 -0.802729 -2.518002 -0.928921 15 6 0 0.477396 -1.385200 0.875526 16 6 0 -3.962145 -0.887092 0.468074 17 6 0 -3.505308 -0.252989 -1.770460 18 6 0 2.648564 -0.969342 1.060874 19 6 0 -5.297611 -1.109378 0.178183 20 6 0 -4.837184 -0.463052 -2.112758 21 6 0 -3.129973 2.641501 1.370205 22 6 0 2.400808 -1.303537 2.369191 23 6 0 -5.712526 -0.888094 -1.126268 24 6 0 3.943487 -0.567466 0.493933 25 6 0 -2.679775 3.739756 -0.348193 26 6 0 5.124006 -0.603725 1.250468 27 6 0 4.008267 -0.134452 -0.838148 28 6 0 6.332920 -0.214988 0.699095 29 6 0 5.212447 0.255878 -1.400969 30 6 0 6.384023 0.218723 -0.633427 31 6 0 7.629393 0.620075 -1.206847 32 1 0 -1.529769 -2.009769 1.030273 33 1 0 -0.367212 1.032422 1.169072 34 1 0 -1.840149 0.405853 1.947273 35 1 0 -0.144802 -2.105781 -1.695337 36 1 0 -1.792989 -2.678875 -1.362708 37 1 0 -0.405208 -3.484789 -0.609497 38 1 0 -1.057488 1.231218 -1.321008 39 1 0 -2.797151 0.071474 -2.524579 40 1 0 -5.986111 -1.443073 0.945271 41 1 0 -5.195486 -0.303041 -3.123355 42 1 0 -3.543649 2.263782 2.294990 43 1 0 3.083518 -1.333296 3.206381 44 1 0 -2.700632 4.501445 -1.115563 45 1 0 5.105446 -0.945211 2.280151 46 1 0 3.095956 -0.108012 -1.423362 47 1 0 7.240595 -0.247720 1.292164 48 1 0 5.252311 0.591046 -2.431999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432938 0.000000 3 F 8.742913 4.675459 0.000000 4 O 4.600920 4.267167 6.291934 0.000000 5 N 5.063405 3.603880 6.180291 2.932943 0.000000 6 N 2.560023 5.330051 8.709031 3.119279 4.805145 7 N 5.921392 4.726484 6.522116 2.775675 1.349437 8 N 7.143855 4.947178 6.338567 4.780838 2.188054 9 N 9.346203 12.841423 15.776975 9.537113 11.084785 10 C 3.853322 2.894186 5.668325 1.403940 2.473821 11 C 2.831285 3.092243 6.362040 2.389656 3.834823 12 C 3.661044 2.957315 6.378754 2.404891 1.447870 13 C 5.009831 2.369848 4.134988 2.417454 2.906008 14 C 3.916347 4.091490 6.377550 2.814538 5.020007 15 C 1.747432 4.142872 7.830100 3.016983 4.300434 16 C 5.223396 1.350812 3.588761 3.734339 3.460654 17 C 6.249439 3.613652 3.610060 2.744915 3.653480 18 C 2.535572 6.251891 9.965580 4.386929 5.650571 19 C 6.530097 2.332851 2.342977 4.864294 4.499476 20 C 7.395126 4.108443 2.353307 4.133588 4.650425 21 C 5.944880 3.792774 6.065747 4.200135 1.341145 22 C 1.711125 6.001849 10.141801 5.127251 5.860428 23 C 7.489397 3.588465 1.338859 4.990747 4.982582 24 C 3.976272 7.630145 11.123562 5.183177 6.606997 25 C 7.062613 5.352146 6.573913 4.015612 2.087655 26 C 4.700346 8.717167 12.426320 6.548866 7.732572 27 C 4.970928 8.058914 11.065408 4.904893 6.690069 28 C 6.074456 9.992277 13.530196 7.471692 8.752239 29 C 6.288170 9.421576 12.286344 6.075565 7.842814 30 C 6.761495 10.313702 13.471412 7.272420 8.805696 31 C 8.186079 11.703854 14.730686 8.497858 10.043469 32 H 2.768926 2.336261 6.067545 3.302523 4.099835 33 H 3.268516 3.890007 7.435116 2.588693 2.072614 34 H 3.395505 2.304179 6.347697 3.352960 2.058557 35 H 4.379461 4.949104 6.933467 2.526248 5.187183 36 H 4.786059 3.903057 5.442083 3.100751 5.164549 37 H 3.826639 4.599141 7.061575 3.844012 5.932584 38 H 5.197835 4.596621 6.382193 0.976525 2.440693 39 H 6.457211 4.490852 4.495942 2.322926 3.852573 40 H 6.933529 2.570367 2.607679 5.837021 5.201212 41 H 8.350592 5.192315 2.596496 4.754339 5.447393 42 H 5.849411 3.417276 6.092714 4.874416 2.130915 43 H 2.446842 6.811800 11.101197 6.170621 6.682078 44 H 7.997690 6.353583 7.064573 4.609892 3.128839 45 H 4.431261 8.688554 12.662122 7.043287 7.974489 46 H 4.900340 7.441286 10.143449 3.979469 6.037536 47 H 6.774450 10.848818 14.522946 8.509728 9.656794 48 H 7.111907 9.901218 12.407508 6.233497 8.152028 6 7 8 9 10 6 N 0.000000 7 N 5.087247 0.000000 8 N 6.957488 2.252981 0.000000 9 N 7.607287 10.694011 12.691638 0.000000 10 C 3.226170 2.969860 4.486497 10.375065 0.000000 11 C 2.493390 4.448337 5.928202 10.043180 1.559983 12 C 3.577577 2.425189 3.605122 10.423781 1.545828 13 C 4.665994 3.409630 4.382198 11.816156 1.533427 14 C 3.018945 5.376016 7.007704 10.088634 2.549460 15 C 1.297992 4.884671 6.486778 8.866255 2.552852 16 C 5.516830 4.292393 4.649827 12.916587 2.574790 17 C 5.491818 3.693949 4.701956 12.207868 2.546541 18 C 1.376178 5.984477 7.751833 6.861404 4.432945 19 C 6.846480 5.212112 5.192439 14.212557 3.864278 20 C 6.826851 4.718057 5.237071 13.560910 3.841641 21 C 6.050750 2.196918 1.323084 12.277550 3.593386 22 C 2.313791 6.462368 7.934282 7.769682 4.805684 23 C 7.388653 5.364848 5.445280 14.482700 4.329467 24 C 2.452215 6.702919 8.603753 5.392028 5.542852 25 C 6.396684 1.322868 1.352378 11.737280 4.116219 26 C 3.740689 7.879844 9.671722 4.830499 6.829786 27 C 2.828388 6.513132 8.593166 4.831886 5.604747 28 C 4.874873 8.740581 10.600409 3.508944 7.929062 29 C 4.212900 7.526323 9.622590 3.510038 6.897381 30 C 5.068440 8.586607 10.582084 2.591092 7.963167 31 C 6.463024 9.719507 11.721211 1.162512 9.280901 32 H 3.327716 4.960488 6.080778 10.933184 2.142606 33 H 2.961490 2.729632 4.163757 9.448270 2.159094 34 H 4.056361 3.300524 3.916602 11.103896 2.193499 35 H 2.786762 5.284508 7.157694 9.302935 2.826526 36 H 4.056598 5.498238 6.956714 11.052243 2.763882 37 H 3.253080 6.381085 7.967583 10.131133 3.498661 38 H 3.782085 1.924133 4.053188 9.711127 1.931972 39 H 5.263646 3.546451 4.945472 11.505226 2.707640 40 H 7.579035 6.046957 5.744510 15.052541 4.727171 41 H 7.568671 5.296094 5.826363 13.970378 4.711774 42 H 6.401438 3.226068 2.151863 12.883937 4.002308 43 H 3.357603 7.318619 8.674088 7.740443 5.824184 44 H 7.100619 2.102351 2.149098 11.900732 4.950314 45 H 4.103412 8.287029 9.922024 5.632118 7.120373 46 H 2.447681 5.772906 7.933009 5.652006 4.823694 47 H 5.841489 9.688556 11.473181 3.490730 8.908002 48 H 4.842772 7.668195 9.824244 3.492847 7.225691 11 12 13 14 15 11 C 0.000000 12 C 2.544000 0.000000 13 C 2.523531 2.526995 0.000000 14 C 1.529600 3.901052 3.068304 0.000000 15 C 1.504535 2.903595 3.869778 2.485556 0.000000 16 C 3.156765 3.097710 1.395080 3.820127 4.485939 17 C 3.567493 3.637419 1.396187 3.625246 4.913763 18 C 3.671596 4.443185 5.903028 4.274232 2.218392 19 C 4.436151 4.399930 2.450194 4.838788 5.823494 20 C 4.741511 4.802108 2.440900 4.679863 6.166438 21 C 4.894467 2.531200 3.605760 6.109216 5.428825 22 C 3.911306 4.571388 6.186875 4.755535 2.436641 23 C 5.068663 5.083981 2.796140 5.177031 6.524525 24 C 4.936643 5.566244 7.039451 5.325004 3.581632 25 C 5.633721 3.474361 4.211355 6.558969 6.142506 26 C 6.165550 6.702938 8.333922 6.598513 4.726761 27 C 5.216936 5.819050 7.053179 5.369844 4.119235 28 C 7.356779 7.831652 9.437394 7.672795 5.973916 29 C 6.578835 7.087161 8.323052 6.640751 5.504205 30 C 7.539275 8.004258 9.437667 7.695868 6.303788 31 C 8.913539 9.326778 10.736743 9.001414 7.714173 32 H 1.094478 2.814732 2.631464 2.150658 2.107783 33 H 2.799113 1.093105 3.463207 4.146897 2.577678 34 H 2.761666 1.090002 2.831185 4.230563 3.118899 35 H 2.164212 4.180728 3.539742 1.090958 2.741478 36 H 2.170727 4.235468 2.694424 1.093008 3.440630 37 H 2.163264 4.699372 4.009536 1.093038 2.718926 38 H 3.219586 2.408834 2.728619 3.778265 3.745167 39 H 3.756856 3.871080 2.129714 3.637201 4.940169 40 H 5.146925 5.084157 3.426274 5.615649 6.464142 41 H 5.625599 5.710379 3.426274 5.386828 7.024508 42 H 5.084068 2.871178 3.914884 6.385272 5.612375 43 H 4.945860 5.447329 7.188132 5.797168 3.496777 44 H 6.481193 4.457312 5.008789 7.273892 6.979748 45 H 6.351448 6.877311 8.601254 6.904950 4.856481 46 H 4.563860 5.219973 6.207020 4.610018 3.711192 47 H 8.296383 8.733905 10.421637 8.647685 6.870829 48 H 7.042747 7.520697 8.572940 6.970575 6.135558 16 17 18 19 20 16 C 0.000000 17 C 2.371038 0.000000 18 C 6.637745 6.811736 0.000000 19 C 1.384529 2.782618 7.996278 0.000000 20 C 2.757933 1.391110 8.146453 2.424488 0.000000 21 C 3.735950 4.287508 6.820950 4.493180 4.968284 22 C 6.653934 7.288522 1.372867 8.006489 8.554695 23 C 2.367649 2.385404 8.642802 1.386619 1.385657 24 C 7.912133 7.791721 1.469609 9.262358 9.160018 25 C 4.870163 4.318142 7.249294 5.535724 5.042984 26 C 9.124175 9.149540 2.509469 10.488832 10.514579 27 C 8.111729 7.572123 2.480346 9.411842 8.942852 28 C 10.319566 10.143513 3.778149 11.676495 11.521252 29 C 9.432541 8.740407 3.759698 10.715362 10.100425 30 C 10.463237 9.965652 4.270340 11.784870 11.338815 31 C 11.808500 11.183088 5.698900 13.115516 12.546290 32 H 2.737320 3.851381 4.306031 3.966535 4.817672 33 H 4.135151 4.487847 3.621280 5.466078 5.743475 34 H 2.891817 4.126543 4.777595 4.168891 5.120650 35 H 4.553862 3.838161 4.085473 5.572643 4.989113 36 H 3.356708 2.997203 5.340754 4.137638 3.839215 37 H 4.534423 4.626337 4.294548 5.495328 5.570736 38 H 4.015605 2.897706 4.924495 5.069972 4.217051 39 H 3.351422 1.084185 6.602620 3.866734 2.148731 40 H 2.152503 3.865990 8.648433 1.083424 3.410574 41 H 3.841954 2.165534 8.915204 3.400112 1.084109 42 H 3.666165 4.781577 7.093634 4.351489 5.342012 43 H 7.572237 8.327582 2.219200 8.914227 9.580609 44 H 5.756358 4.866316 7.954891 6.316598 5.495951 45 H 9.247064 9.541053 2.742897 10.614557 10.880533 46 H 7.348556 6.611972 2.667110 8.603468 7.970949 47 H 11.251190 11.173813 4.654135 12.617053 12.550402 48 H 9.772487 8.823033 4.627576 11.000243 10.149430 21 22 23 24 25 21 C 0.000000 22 C 6.866646 0.000000 23 C 5.035871 8.844038 0.000000 24 C 7.816595 2.537372 9.796246 0.000000 25 C 2.088476 7.657107 5.587484 7.945372 0.000000 26 C 8.869836 3.026068 11.097755 1.402599 9.073066 27 C 7.971022 3.773289 9.754219 1.402191 7.744639 28 C 9.907384 4.408590 12.201548 2.423988 9.897751 29 C 9.108599 4.954917 10.988137 2.424625 8.690967 30 C 10.020006 5.215266 12.157073 2.800937 9.727870 31 C 11.246836 6.620154 13.427132 4.229517 10.805029 32 H 4.930570 4.211995 4.837796 5.685459 6.023265 33 H 3.203504 3.815615 6.126120 4.647319 3.870362 34 H 2.644763 4.591922 5.110407 6.042350 4.133889 35 H 6.391047 4.862521 5.727665 4.886044 6.512387 36 H 6.128845 5.779840 4.315735 6.388452 6.558540 37 H 6.991066 4.637259 5.931062 5.351587 7.578653 38 H 3.677868 5.657063 5.118475 5.615962 3.141805 39 H 4.678157 7.270380 3.372751 7.413222 4.266934 40 H 5.002183 8.508080 2.161972 9.978342 6.282246 41 H 5.755758 9.427234 2.144289 9.832372 5.511309 42 H 1.081216 6.933097 5.132578 8.204693 3.148205 43 H 7.601185 1.080678 9.815316 2.946764 8.460874 44 H 3.134129 8.477382 6.174038 8.510503 1.081417 45 H 9.028545 2.729724 11.341757 2.164120 9.458687 46 H 7.357039 4.036827 8.847945 2.146026 7.022846 47 H 10.765796 5.069347 13.192506 3.407393 10.816860 48 H 9.429941 5.896773 11.140934 3.408261 8.784907 26 27 28 29 30 26 C 0.000000 27 C 2.414003 0.000000 28 C 1.384413 2.788120 0.000000 29 C 2.788701 1.385343 2.426405 0.000000 30 C 2.411042 2.410573 1.402259 1.401104 0.000000 31 C 3.716591 3.717231 2.451691 2.451928 1.428580 32 H 6.804276 6.138213 8.071728 7.516753 8.388217 33 H 5.730364 4.953316 6.831447 6.191989 7.034933 34 H 7.071368 6.500343 8.291106 7.808478 8.621603 35 H 6.220472 4.676418 7.160257 5.862098 7.011171 36 H 7.679828 6.356400 8.737972 7.595418 8.705829 37 H 6.506321 5.545791 7.603050 6.795371 7.733708 38 H 6.941928 5.268783 7.796823 6.345846 7.541485 39 H 8.800659 7.014283 9.686709 8.090128 9.375079 40 H 11.145956 10.236242 12.382540 11.567150 12.580702 41 H 11.212166 9.484707 12.145905 10.564283 11.855675 42 H 9.189226 8.520535 10.307172 9.713960 10.550667 43 H 2.919155 4.318635 4.253905 5.318410 5.295869 44 H 9.637729 8.159523 10.350980 8.984605 10.055105 45 H 1.084991 3.403664 2.130647 3.873592 3.387985 46 H 3.392356 1.084197 3.872234 2.147662 3.397372 47 H 2.146724 3.872855 1.084747 3.408806 2.158514 48 H 3.873564 2.148104 3.408981 1.084872 2.157373 31 32 33 34 35 31 C 0.000000 32 H 9.788312 0.000000 33 H 8.352288 3.259714 0.000000 34 H 9.983316 2.602395 1.779811 0.000000 35 H 8.252698 3.058808 4.254718 4.738261 0.000000 36 H 9.984420 2.498669 4.713436 4.524793 1.776401 37 H 9.042210 2.475716 4.854889 4.871676 1.774409 38 H 8.709101 4.031820 2.591621 3.460555 3.479753 39 H 10.523793 4.309850 4.524499 4.585316 3.530303 40 H 13.938082 4.493033 6.144118 4.648821 6.444601 41 H 13.000103 5.796812 6.597017 6.121445 5.549642 42 H 11.823769 4.890650 3.587993 2.544547 6.824071 43 H 6.630025 5.145433 4.653470 5.371451 5.919934 44 H 11.035524 6.954958 4.764298 5.186064 7.108012 45 H 4.580349 6.835317 5.924146 7.083606 6.687042 46 H 4.596634 5.570847 4.473794 5.999197 3.816747 47 H 2.673816 8.949452 7.715739 9.127772 8.180564 48 H 2.674390 8.046625 6.688913 8.337583 6.078187 36 37 38 39 40 36 H 0.000000 37 H 1.772783 0.000000 38 H 3.978886 4.813777 0.000000 39 H 3.150033 4.694246 2.412472 0.000000 40 H 4.943303 6.142669 6.048072 4.950068 0.000000 41 H 4.507933 6.276128 4.767121 2.500161 4.298660 42 H 6.393232 7.164630 4.508062 5.347122 4.639842 43 H 6.816705 5.600094 6.649956 8.330639 9.347878 44 H 7.241678 8.324963 3.665585 4.649654 7.097795 45 H 7.991521 6.720627 7.462369 9.304307 11.182683 46 H 5.524020 4.931851 4.365216 5.997800 9.480334 47 H 9.724427 8.517818 8.824630 10.743638 13.285140 48 H 7.840409 7.207042 6.438764 8.066744 11.909899 41 42 43 44 45 41 H 0.000000 42 H 6.218971 0.000000 43 H 10.472292 7.595324 0.000000 44 H 5.773959 4.165295 9.283307 0.000000 45 H 11.649870 9.225221 2.257588 10.106028 0.000000 46 H 8.466170 7.970941 4.789154 7.412305 4.295924 47 H 13.196817 11.118148 4.703615 11.277398 2.453869 48 H 10.508750 10.124790 6.340195 8.959549 4.958428 46 47 48 46 H 0.000000 47 H 4.956978 0.000000 48 H 2.481108 4.304206 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759080 0.0625411 0.0596724 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3965855755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000023 0.000126 0.000003 Rot= 1.000000 -0.000015 -0.000001 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3049 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2823 2632. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850148 A.U. after 7 cycles NFock= 7 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 0.000032321 -0.000016198 0.000048997 2 9 0.000000987 -0.000004497 0.000007117 3 9 0.000004146 0.000002652 -0.000003354 4 8 -0.000061012 0.000042948 0.000009675 5 7 0.000010724 -0.000022571 -0.000026714 6 7 -0.000022630 -0.000001053 -0.000014334 7 7 -0.000003185 -0.000006760 0.000016233 8 7 -0.000008870 0.000030495 0.000036295 9 7 0.000021453 0.000020575 -0.000013399 10 6 0.000005602 0.000029012 -0.000029560 11 6 0.000004440 -0.000010600 0.000022751 12 6 -0.000006081 -0.000004500 0.000012647 13 6 0.000011121 -0.000006988 0.000072861 14 6 0.000001835 0.000015418 0.000016645 15 6 0.000003874 0.000010624 -0.000066306 16 6 0.000021376 0.000016966 -0.000048177 17 6 -0.000015704 -0.000001315 -0.000016571 18 6 0.000041593 0.000008327 0.000015381 19 6 -0.000013665 -0.000004473 -0.000009619 20 6 0.000031585 0.000014242 -0.000010300 21 6 -0.000015630 0.000000838 0.000016105 22 6 -0.000028713 -0.000009514 -0.000020456 23 6 -0.000020133 -0.000012238 0.000028416 24 6 -0.000024236 -0.000000431 -0.000009553 25 6 0.000018069 -0.000020887 -0.000038904 26 6 -0.000021063 -0.000006715 0.000010798 27 6 0.000004621 -0.000017700 0.000024351 28 6 0.000038856 0.000011711 -0.000018687 29 6 -0.000000846 0.000011505 -0.000023029 30 6 -0.000005199 0.000004857 0.000013908 31 6 -0.000020880 -0.000029103 0.000016059 32 1 -0.000010836 0.000000412 -0.000006276 33 1 -0.000004474 0.000001925 -0.000001762 34 1 0.000008868 -0.000007185 -0.000001153 35 1 0.000001014 -0.000001755 -0.000006473 36 1 -0.000000182 -0.000001034 -0.000002738 37 1 0.000002999 -0.000000083 -0.000001482 38 1 0.000030124 -0.000024763 0.000009152 39 1 -0.000006079 0.000001980 -0.000004231 40 1 0.000002751 0.000000709 -0.000000510 41 1 -0.000000767 0.000002595 0.000002579 42 1 0.000004486 -0.000021189 -0.000004451 43 1 -0.000008048 -0.000007939 0.000000076 44 1 -0.000000856 0.000003501 0.000006319 45 1 0.000004844 0.000006616 -0.000010195 46 1 -0.000003720 0.000002235 -0.000000995 47 1 -0.000005962 -0.000000696 -0.000005964 48 1 0.000001081 0.000000046 0.000008826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072861 RMS 0.000018786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053608 RMS 0.000010504 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= -2.89D-07 DEPred=-3.12D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 4.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00366 0.00451 0.00687 0.00760 Eigenvalues --- 0.00985 0.01107 0.01273 0.01507 0.01642 Eigenvalues --- 0.01704 0.01740 0.01794 0.01947 0.02042 Eigenvalues --- 0.02070 0.02080 0.02138 0.02144 0.02171 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 0.02394 0.02494 0.02527 0.02586 Eigenvalues --- 0.02806 0.02968 0.03876 0.04860 0.04919 Eigenvalues --- 0.05389 0.05614 0.05697 0.05828 0.05891 Eigenvalues --- 0.06771 0.07974 0.08018 0.09358 0.12785 Eigenvalues --- 0.14549 0.15815 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16007 0.16027 0.16077 0.16389 0.16836 Eigenvalues --- 0.17793 0.18855 0.19829 0.21972 0.22306 Eigenvalues --- 0.22589 0.23112 0.23368 0.23563 0.24066 Eigenvalues --- 0.24341 0.24685 0.24870 0.24933 0.24993 Eigenvalues --- 0.25007 0.25154 0.25612 0.25755 0.26107 Eigenvalues --- 0.26747 0.27769 0.28951 0.29493 0.30481 Eigenvalues --- 0.31823 0.33011 0.33228 0.34431 0.34437 Eigenvalues --- 0.34492 0.34613 0.34727 0.34837 0.35065 Eigenvalues --- 0.35344 0.35403 0.35409 0.35474 0.35489 Eigenvalues --- 0.35537 0.35621 0.35839 0.35876 0.36027 Eigenvalues --- 0.36173 0.41081 0.41675 0.42376 0.42691 Eigenvalues --- 0.42919 0.43249 0.45166 0.45425 0.46412 Eigenvalues --- 0.46742 0.46859 0.47524 0.47625 0.47706 Eigenvalues --- 0.48162 0.48610 0.49001 0.49890 0.52204 Eigenvalues --- 0.53240 0.54615 0.55801 0.56883 0.60751 Eigenvalues --- 0.63062 0.65314 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.46346868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46537 -0.14704 -0.23256 -0.24163 0.06489 RFO-DIIS coefs: 0.03407 0.02343 0.01117 0.00817 0.01413 Iteration 1 RMS(Cart)= 0.00136735 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30217 0.00004 0.00010 0.00007 0.00017 3.30234 R2 3.23356 -0.00003 -0.00008 -0.00000 -0.00009 3.23347 R3 2.55266 0.00001 -0.00002 0.00003 0.00001 2.55268 R4 2.53008 -0.00000 0.00000 -0.00002 -0.00002 2.53005 R5 2.65306 -0.00002 -0.00002 -0.00002 -0.00004 2.65302 R6 1.84536 -0.00003 0.00002 -0.00005 -0.00003 1.84533 R7 2.55007 -0.00001 -0.00008 0.00003 -0.00005 2.55002 R8 2.73608 -0.00002 0.00002 -0.00005 -0.00002 2.73606 R9 2.53440 0.00001 0.00004 -0.00002 0.00003 2.53442 R10 2.45285 -0.00001 0.00005 -0.00005 0.00000 2.45285 R11 2.60060 0.00003 0.00008 -0.00001 0.00007 2.60067 R12 2.49986 -0.00001 -0.00000 -0.00000 -0.00001 2.49985 R13 2.50027 0.00002 0.00001 0.00002 0.00003 2.50030 R14 2.55562 0.00004 0.00006 0.00001 0.00007 2.55569 R15 2.19683 0.00003 0.00004 -0.00001 0.00003 2.19686 R16 2.94794 0.00001 0.00006 0.00001 0.00007 2.94801 R17 2.92119 -0.00004 0.00010 -0.00015 -0.00006 2.92114 R18 2.89776 -0.00002 0.00015 -0.00018 -0.00003 2.89773 R19 2.89053 -0.00002 0.00003 -0.00007 -0.00005 2.89048 R20 2.84316 -0.00000 -0.00000 -0.00001 -0.00001 2.84315 R21 2.06826 0.00000 -0.00010 0.00008 -0.00001 2.06825 R22 2.06567 -0.00000 -0.00000 -0.00001 -0.00001 2.06566 R23 2.05981 -0.00000 -0.00006 0.00004 -0.00002 2.05978 R24 2.63632 -0.00003 0.00005 -0.00011 -0.00006 2.63626 R25 2.63841 0.00002 0.00009 -0.00003 0.00006 2.63847 R26 2.06161 0.00000 0.00003 -0.00002 0.00001 2.06162 R27 2.06549 0.00000 -0.00004 0.00003 -0.00001 2.06547 R28 2.06554 0.00000 -0.00002 0.00002 -0.00000 2.06554 R29 2.61638 0.00001 -0.00003 0.00003 0.00001 2.61639 R30 2.62882 -0.00002 -0.00003 -0.00001 -0.00004 2.62877 R31 2.04881 -0.00000 -0.00001 0.00001 -0.00000 2.04881 R32 2.59434 -0.00000 -0.00001 0.00000 -0.00001 2.59434 R33 2.77716 -0.00001 0.00003 -0.00005 -0.00002 2.77714 R34 2.62033 -0.00001 0.00003 -0.00004 -0.00000 2.62033 R35 2.04737 -0.00000 0.00002 -0.00002 0.00000 2.04737 R36 2.61851 0.00002 0.00003 0.00002 0.00005 2.61856 R37 2.04867 -0.00000 0.00003 -0.00002 0.00001 2.04867 R38 2.04320 -0.00000 -0.00004 0.00002 -0.00002 2.04319 R39 2.04219 -0.00000 0.00002 -0.00002 -0.00001 2.04218 R40 2.65053 0.00001 0.00008 -0.00004 0.00004 2.65057 R41 2.64976 -0.00002 0.00013 -0.00012 0.00000 2.64976 R42 2.04358 0.00000 -0.00002 0.00002 -0.00000 2.04358 R43 2.61616 0.00003 -0.00001 0.00005 0.00004 2.61621 R44 2.05034 -0.00001 -0.00005 0.00001 -0.00004 2.05029 R45 2.61792 0.00001 -0.00006 0.00005 -0.00000 2.61791 R46 2.04884 0.00000 -0.00004 0.00004 -0.00001 2.04883 R47 2.64989 -0.00002 0.00009 -0.00009 -0.00001 2.64988 R48 2.04987 -0.00001 -0.00000 -0.00002 -0.00002 2.04986 R49 2.64770 0.00000 0.00006 -0.00004 0.00003 2.64773 R50 2.05011 -0.00001 0.00001 -0.00003 -0.00002 2.05009 R51 2.69963 -0.00000 -0.00011 0.00006 -0.00005 2.69958 A1 1.56340 -0.00001 -0.00002 -0.00003 -0.00004 1.56335 A2 1.86987 0.00002 -0.00017 0.00024 0.00006 1.86993 A3 2.09748 -0.00002 0.00006 -0.00001 0.00006 2.09753 A4 1.91071 0.00001 0.00005 -0.00006 -0.00001 1.91070 A5 2.27420 0.00001 -0.00009 0.00006 -0.00002 2.27417 A6 1.95607 -0.00001 -0.00006 0.00004 -0.00002 1.95605 A7 1.79315 0.00001 -0.00013 0.00015 0.00002 1.79317 A8 1.79117 -0.00001 -0.00020 0.00014 -0.00006 1.79111 A9 1.87352 0.00002 -0.00017 0.00025 0.00008 1.87361 A10 1.90478 -0.00001 0.00007 0.00001 0.00008 1.90487 A11 1.93200 -0.00001 0.00002 -0.00004 -0.00002 1.93199 A12 1.91970 -0.00000 -0.00014 0.00004 -0.00010 1.91960 A13 1.90809 -0.00000 0.00011 -0.00015 -0.00004 1.90805 A14 1.92509 0.00001 0.00010 -0.00011 -0.00001 1.92508 A15 1.94097 0.00001 0.00009 -0.00003 0.00005 1.94103 A16 1.96893 0.00001 -0.00006 0.00008 0.00002 1.96895 A17 1.85557 -0.00001 -0.00008 0.00001 -0.00008 1.85549 A18 1.91997 -0.00002 -0.00005 -0.00006 -0.00011 1.91987 A19 1.90168 -0.00000 0.00004 -0.00005 -0.00001 1.90167 A20 1.87334 0.00001 0.00006 0.00006 0.00012 1.87345 A21 1.94443 -0.00005 0.00009 -0.00018 -0.00010 1.94434 A22 1.89373 0.00001 0.00001 0.00001 0.00002 1.89375 A23 1.87759 0.00003 -0.00011 0.00016 0.00006 1.87764 A24 1.89521 0.00001 0.00011 -0.00007 0.00004 1.89525 A25 1.94562 0.00001 -0.00004 0.00003 -0.00000 1.94562 A26 1.90637 -0.00001 -0.00006 0.00006 -0.00000 1.90637 A27 2.14722 0.00003 0.00012 -0.00001 0.00010 2.14732 A28 2.10608 -0.00002 -0.00005 -0.00001 -0.00005 2.10602 A29 2.02988 -0.00001 -0.00007 0.00002 -0.00005 2.02983 A30 1.92384 0.00001 0.00018 -0.00010 0.00009 1.92393 A31 1.93073 0.00000 -0.00003 0.00004 0.00000 1.93074 A32 1.92039 -0.00000 -0.00008 0.00002 -0.00006 1.92033 A33 1.89989 -0.00000 -0.00002 0.00002 0.00000 1.89989 A34 1.89672 -0.00000 -0.00002 -0.00000 -0.00002 1.89670 A35 1.89156 0.00000 -0.00004 0.00003 -0.00001 1.89155 A36 1.98253 -0.00000 0.00002 -0.00001 0.00000 1.98253 A37 2.10983 -0.00001 -0.00002 -0.00001 -0.00003 2.10980 A38 2.19055 0.00001 -0.00000 0.00002 0.00002 2.19057 A39 2.08241 -0.00000 0.00007 -0.00008 -0.00001 2.08240 A40 2.04277 -0.00001 -0.00011 0.00007 -0.00004 2.04273 A41 2.15800 0.00001 0.00004 0.00001 0.00005 2.15805 A42 2.13386 0.00000 0.00005 -0.00002 0.00002 2.13388 A43 2.05560 0.00001 0.00006 -0.00001 0.00005 2.05564 A44 2.09370 -0.00001 -0.00010 0.00004 -0.00007 2.09363 A45 2.00074 -0.00001 0.00001 -0.00003 -0.00002 2.00072 A46 2.07659 -0.00001 0.00011 -0.00011 0.00001 2.07659 A47 2.20585 0.00001 -0.00012 0.00014 0.00002 2.20587 A48 2.04876 -0.00000 -0.00001 0.00001 -0.00000 2.04876 A49 2.11084 -0.00000 0.00002 -0.00001 0.00001 2.11084 A50 2.12359 0.00000 -0.00001 0.00000 -0.00001 2.12358 A51 2.06685 0.00000 -0.00002 0.00003 0.00001 2.06686 A52 2.12177 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09456 -0.00000 0.00002 -0.00003 -0.00001 2.09455 A54 1.92724 -0.00000 0.00008 -0.00005 0.00003 1.92727 A55 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0.00004 -0.00019 -0.00015 1.06373 D62 -1.02563 -0.00000 0.00016 -0.00026 -0.00010 -1.02573 D63 1.92441 0.00000 -0.00031 0.00028 -0.00002 1.92439 D64 -1.24444 -0.00000 -0.00042 0.00016 -0.00026 -1.24471 D65 -2.18048 0.00001 -0.00027 0.00025 -0.00002 -2.18050 D66 0.93385 0.00000 -0.00038 0.00012 -0.00026 0.93360 D67 -0.11377 0.00000 -0.00021 0.00019 -0.00002 -0.11379 D68 3.00056 -0.00000 -0.00032 0.00006 -0.00026 3.00030 D69 -0.00085 0.00000 0.00001 0.00010 0.00011 -0.00075 D70 3.14145 0.00000 -0.00004 0.00022 0.00018 -3.14156 D71 3.13612 -0.00000 0.00012 -0.00019 -0.00007 3.13605 D72 -0.00476 0.00000 0.00008 -0.00008 -0.00000 -0.00476 D73 3.14092 -0.00000 0.00009 -0.00021 -0.00012 3.14080 D74 0.00782 -0.00000 0.00008 -0.00019 -0.00011 0.00771 D75 0.00382 0.00000 -0.00002 0.00008 0.00006 0.00388 D76 -3.12928 0.00000 -0.00003 0.00010 0.00007 -3.12921 D77 -3.13873 0.00000 -0.00011 0.00015 0.00004 -3.13869 D78 0.00291 0.00000 -0.00007 0.00013 0.00005 0.00296 D79 0.00217 -0.00000 -0.00006 0.00004 -0.00003 0.00215 D80 -3.13938 -0.00000 -0.00003 0.00002 -0.00001 -3.13939 D81 -0.00043 -0.00000 -0.00004 -0.00004 -0.00008 -0.00051 D82 -3.14093 0.00000 0.00005 -0.00005 0.00001 -3.14092 D83 3.13249 -0.00000 -0.00002 -0.00006 -0.00009 3.13240 D84 -0.00801 -0.00000 0.00006 -0.00007 -0.00001 -0.00801 D85 0.00184 0.00000 0.00010 -0.00010 -0.00000 0.00183 D86 -3.13477 -0.00000 -0.00010 -0.00013 -0.00023 -3.13500 D87 3.13888 0.00000 0.00006 0.00006 0.00012 3.13900 D88 0.00228 -0.00000 -0.00015 0.00003 -0.00011 0.00217 D89 -3.04220 -0.00001 -0.00128 -0.00040 -0.00168 -3.04389 D90 0.09992 -0.00001 -0.00135 -0.00041 -0.00176 0.09816 D91 0.10411 -0.00001 -0.00124 -0.00057 -0.00181 0.10230 D92 -3.03695 -0.00001 -0.00131 -0.00059 -0.00189 -3.03884 D93 -3.14156 -0.00000 -0.00007 0.00004 -0.00002 -3.14158 D94 0.00157 -0.00000 -0.00000 0.00001 0.00001 0.00158 D95 -0.00000 -0.00000 -0.00010 0.00006 -0.00004 -0.00004 D96 -3.14006 -0.00000 -0.00004 0.00003 -0.00001 -3.14007 D97 3.14074 0.00000 0.00012 -0.00004 0.00007 3.14081 D98 -0.00240 0.00000 0.00005 -0.00001 0.00004 -0.00236 D99 -0.00193 -0.00000 0.00003 -0.00004 -0.00001 -0.00194 D100 3.13811 -0.00000 -0.00004 -0.00000 -0.00004 3.13807 D101 -3.13639 -0.00000 -0.00013 -0.00002 -0.00015 -3.13654 D102 0.01279 -0.00000 -0.00025 -0.00004 -0.00029 0.01250 D103 0.00467 -0.00000 -0.00006 -0.00001 -0.00007 0.00460 D104 -3.12933 -0.00000 -0.00019 -0.00003 -0.00021 -3.12955 D105 3.13737 0.00000 0.00012 0.00000 0.00012 3.13749 D106 -0.00226 0.00000 0.00011 0.00002 0.00012 -0.00213 D107 -0.00371 0.00000 0.00005 -0.00001 0.00004 -0.00367 D108 3.13985 0.00000 0.00004 0.00001 0.00005 3.13990 D109 -0.00244 0.00000 0.00003 0.00000 0.00003 -0.00241 D110 -3.14039 0.00000 -0.00002 0.00001 -0.00001 -3.14040 D111 3.13168 0.00000 0.00016 0.00002 0.00018 3.13186 D112 -0.00627 0.00000 0.00010 0.00003 0.00013 -0.00614 D113 0.00053 0.00000 -0.00002 0.00004 0.00002 0.00055 D114 -3.13976 -0.00000 -0.00002 -0.00001 -0.00002 -3.13978 D115 3.14012 0.00000 -0.00001 0.00002 0.00002 3.14014 D116 -0.00016 -0.00000 -0.00001 -0.00002 -0.00003 -0.00019 D117 -0.00082 0.00000 0.00000 0.00003 0.00003 -0.00079 D118 -3.14096 0.00000 -0.00002 0.00005 0.00003 -3.14093 D119 3.13715 0.00000 0.00006 0.00002 0.00007 3.13722 D120 -0.00299 0.00000 0.00004 0.00004 0.00007 -0.00292 D121 0.00177 -0.00000 -0.00001 -0.00005 -0.00006 0.00171 D122 -3.14128 -0.00000 0.00001 -0.00007 -0.00006 -3.14134 D123 -3.14112 -0.00000 -0.00001 -0.00000 -0.00001 -3.14114 D124 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00100 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.008295 0.000006 NO RMS Displacement 0.001367 0.000004 NO Predicted change in Energy=-1.182181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749049 -1.699886 2.572878 2 9 0 -3.565533 -1.107904 1.739665 3 9 0 -6.998633 -1.096576 -1.434223 4 8 0 -0.861275 0.277696 -1.256339 5 7 0 -2.126067 2.034753 0.722288 6 7 0 1.548182 -1.024584 0.236320 7 7 0 -1.823757 2.733284 -0.391970 8 7 0 -3.505184 3.733524 0.725358 9 7 0 8.643221 0.945557 -1.673943 10 6 0 -1.551998 -0.212815 -0.136837 11 6 0 -0.885791 -1.564935 0.265163 12 6 0 -1.426263 0.803063 1.021470 13 6 0 -3.028119 -0.454985 -0.474138 14 6 0 -0.802689 -2.517485 -0.928713 15 6 0 0.477486 -1.384768 0.875588 16 6 0 -3.962384 -0.886991 0.467496 17 6 0 -3.504739 -0.252877 -1.770833 18 6 0 2.648730 -0.969151 1.060751 19 6 0 -5.297674 -1.109633 0.177047 20 6 0 -4.836400 -0.463226 -2.113700 21 6 0 -3.130514 2.641491 1.371643 22 6 0 2.401007 -1.303282 2.369087 23 6 0 -5.712095 -0.888481 -1.127582 24 6 0 3.943663 -0.567506 0.493694 25 6 0 -2.680592 3.740130 -0.346571 26 6 0 5.123929 -0.601903 1.250749 27 6 0 4.008758 -0.136704 -0.839092 28 6 0 6.332897 -0.213570 0.699155 29 6 0 5.212952 0.253233 -1.402152 30 6 0 6.384260 0.217869 -0.634091 31 6 0 7.629659 0.618744 -1.207724 32 1 0 -1.529744 -2.009353 1.030463 33 1 0 -0.367960 1.032692 1.170235 34 1 0 -1.840941 0.405437 1.947762 35 1 0 -0.144844 -2.105261 -1.695208 36 1 0 -1.792958 -2.678473 -1.362418 37 1 0 -0.405062 -3.484224 -0.609278 38 1 0 -1.057421 1.232179 -1.320029 39 1 0 -2.796367 0.071673 -2.524712 40 1 0 -5.986417 -1.443482 0.943848 41 1 0 -5.194293 -0.303354 -3.124468 42 1 0 -3.543992 2.263393 2.296352 43 1 0 3.083765 -1.333242 3.206225 44 1 0 -2.701467 4.502055 -1.113705 45 1 0 5.105166 -0.941458 2.281044 46 1 0 3.096651 -0.111665 -1.424676 47 1 0 7.240349 -0.244842 1.292625 48 1 0 5.253045 0.586656 -2.433726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433994 0.000000 3 F 8.743421 4.675454 0.000000 4 O 4.600747 4.267194 6.291854 0.000000 5 N 5.063447 3.603250 6.180426 2.932902 0.000000 6 N 2.560107 5.330766 8.708842 3.119206 4.805810 7 N 5.921372 4.725715 6.521768 2.775504 1.349410 8 N 7.143792 4.946906 6.340176 4.781226 2.188103 9 N 9.346218 12.842239 15.776418 9.537078 11.086290 10 C 3.853408 2.894265 5.668339 1.403917 2.473704 11 C 2.831335 3.092580 6.361926 2.389741 3.834711 12 C 3.661093 2.957038 6.378899 2.404919 1.447859 13 C 5.010098 2.369819 4.135019 2.417410 2.905844 14 C 3.916312 4.091512 6.376852 2.814926 5.019961 15 C 1.747523 4.143584 7.830111 3.016816 4.300595 16 C 5.224082 1.350818 3.588769 3.734298 3.460285 17 C 6.249510 3.613636 3.610046 2.744834 3.653716 18 C 2.535604 6.252779 9.965577 4.386760 5.651255 19 C 6.530793 2.332829 2.342994 4.864248 4.499283 20 C 7.395308 4.108423 2.353311 4.133479 4.650660 21 C 5.944874 3.792446 6.066990 4.200388 1.341158 22 C 1.711078 6.002828 10.142047 5.126957 5.860786 23 C 7.489871 3.588452 1.338847 4.990692 4.982662 24 C 3.976286 7.631023 11.123427 5.183089 6.607998 25 C 7.062535 5.351536 6.574358 4.015725 2.087647 26 C 4.700336 8.717902 12.426193 6.548423 7.732636 27 C 4.970994 8.059970 11.065179 4.905410 6.692474 28 C 6.074482 9.993069 13.529992 7.471373 8.752689 29 C 6.288240 9.422606 12.286001 6.076026 7.845270 30 C 6.761511 10.314591 13.471073 7.272451 8.807184 31 C 8.186072 11.704731 14.730259 8.497919 10.045108 32 H 2.769064 2.336667 6.067666 3.302560 4.099435 33 H 3.268347 3.889843 7.435241 2.588753 2.072613 34 H 3.395763 2.303849 6.347885 3.352958 2.058580 35 H 4.379489 4.949160 6.932530 2.526729 5.187412 36 H 4.786020 3.902772 5.441195 3.101326 5.164442 37 H 3.826480 4.599240 7.060918 3.844328 5.932456 38 H 5.197601 4.596558 6.382330 0.976508 2.440736 39 H 6.457075 4.490872 4.495888 2.322885 3.853050 40 H 6.934405 2.570334 2.607709 5.836982 5.200915 41 H 8.350651 5.192297 2.596492 4.754216 5.447779 42 H 5.849295 3.417016 6.094351 4.874585 2.130837 43 H 2.446723 6.812836 11.101554 6.170327 6.682490 44 H 7.997564 6.352950 7.064916 4.609974 3.128824 45 H 4.431268 8.689178 12.662117 7.042573 7.973599 46 H 4.900420 7.442462 10.143219 3.980592 6.040972 47 H 6.774451 10.849508 14.522733 8.509206 9.656686 48 H 7.111985 9.902325 12.407090 6.234308 8.155286 6 7 8 9 10 6 N 0.000000 7 N 5.087857 0.000000 8 N 6.958106 2.253019 0.000000 9 N 7.607242 10.695655 12.693035 0.000000 10 C 3.226349 2.969587 4.486859 10.375307 0.000000 11 C 2.493398 4.448179 5.928462 10.043145 1.560021 12 C 3.578278 2.425195 3.605163 10.424972 1.545798 13 C 4.666017 3.409149 4.382920 11.816142 1.533411 14 C 3.018717 5.375989 7.008177 10.088272 2.549517 15 C 1.297993 4.884750 6.486998 8.866213 2.552898 16 C 5.517129 4.291713 4.650234 12.916860 2.574819 17 C 5.491466 3.693795 4.703441 12.207316 2.546516 18 C 1.376214 5.985112 7.752309 6.861383 4.433100 19 C 6.846640 5.211515 5.193248 14.212618 3.864310 20 C 6.826463 4.717843 5.238806 13.560170 3.841612 21 C 6.051384 2.196900 1.323102 12.278950 3.593645 22 C 2.313802 6.462656 7.934377 7.769723 4.805728 23 C 7.388530 5.364465 5.446721 14.482310 4.329493 24 C 2.452243 6.703936 8.604525 5.392017 5.543074 25 C 6.397248 1.322863 1.352415 11.738837 4.116247 26 C 3.740814 7.879869 9.671274 4.830514 6.829698 27 C 2.828299 6.515749 8.595667 4.831822 5.605441 28 C 4.874984 8.741025 10.600381 3.508954 7.929090 29 C 4.212831 7.529037 9.625207 3.509975 6.898027 30 C 5.068428 8.588218 10.583432 2.591086 7.963475 31 C 6.462983 9.721307 11.722771 1.162530 9.281223 32 H 3.327771 4.960077 6.080796 10.933184 2.142576 33 H 2.962461 2.729807 4.163482 9.449778 2.159091 34 H 4.057111 3.300532 3.916649 11.105230 2.193462 35 H 2.786575 5.284760 7.158381 9.302582 2.826650 36 H 4.056418 5.498166 6.957315 11.051899 2.763979 37 H 3.252695 6.381013 7.967928 10.130542 3.498682 38 H 3.782111 1.924028 4.053625 9.711326 1.931982 39 H 5.263096 3.546651 4.947173 11.504419 2.707643 40 H 7.579330 6.046282 5.745054 15.052795 4.727208 41 H 7.568093 5.296058 5.828433 13.969273 4.711735 42 H 6.401934 3.226001 2.151933 12.885189 4.002506 43 H 3.357622 7.318976 8.674160 7.740575 5.824236 44 H 7.101114 2.102338 2.149129 11.902288 4.950308 45 H 4.103650 8.286055 9.920370 5.632102 7.120035 46 H 2.447465 5.776732 7.936771 5.651928 4.824800 47 H 5.841622 9.688402 11.472387 3.490791 8.907848 48 H 4.842649 7.671891 9.827978 3.492760 7.226580 11 12 13 14 15 11 C 0.000000 12 C 2.543919 0.000000 13 C 2.523514 2.526949 0.000000 14 C 1.529574 3.901038 3.068075 0.000000 15 C 1.504528 2.903816 3.869822 2.485437 0.000000 16 C 3.156893 3.097592 1.395047 3.819893 4.486287 17 C 3.567305 3.637585 1.396221 3.624733 4.913537 18 C 3.671615 4.443855 5.903123 4.274061 2.218405 19 C 4.436189 4.399918 2.450201 4.838351 5.823756 20 C 4.741315 4.802271 2.440924 4.679209 6.166236 21 C 4.894599 2.531188 3.606322 6.109455 5.429042 22 C 3.911265 4.571734 6.186998 4.755359 2.436618 23 C 5.068584 5.084103 2.796183 5.176434 6.524562 24 C 4.936671 5.567146 7.039539 5.324802 3.581640 25 C 5.633760 3.474370 4.211418 6.559204 6.142615 26 C 6.165674 6.703097 8.333828 6.598811 4.726843 27 C 5.216880 5.821023 7.053519 5.369002 4.119183 28 C 7.356902 7.832113 9.437347 7.672977 5.974000 29 C 6.578780 7.089106 8.323342 6.639952 5.504160 30 C 7.539277 8.005473 9.437754 7.695531 6.303773 31 C 8.913514 9.328075 10.736818 9.001015 7.714131 32 H 1.094471 2.814333 2.631541 2.150622 2.107859 33 H 2.799102 1.093100 3.463177 4.147087 2.577927 34 H 2.761488 1.089991 2.831133 4.230313 3.119214 35 H 2.164257 4.180995 3.539448 1.090965 2.741422 36 H 2.170700 4.235384 2.694172 1.093000 3.440532 37 H 2.163196 4.699257 4.009361 1.093037 2.718719 38 H 3.219649 2.408901 2.728682 3.778624 3.745008 39 H 3.756619 3.871372 2.129772 3.636716 4.939775 40 H 5.147014 5.084092 3.426272 5.615247 6.464530 41 H 5.625334 5.710605 3.426303 5.386084 7.024172 42 H 5.084079 2.871004 3.915523 6.385341 5.612481 43 H 4.945796 5.447688 7.188291 5.796953 3.496743 44 H 6.481229 4.457316 5.008792 7.274169 6.979808 45 H 6.351697 6.876732 8.601047 6.905733 4.856670 46 H 4.563704 5.222749 6.207592 4.608558 3.711068 47 H 8.296534 8.733945 10.421471 8.648105 6.870929 48 H 7.042631 7.523188 8.573370 6.969410 6.135473 16 17 18 19 20 16 C 0.000000 17 C 2.371003 0.000000 18 C 6.638187 6.811468 0.000000 19 C 1.384532 2.782603 7.996624 0.000000 20 C 2.757907 1.391088 8.146181 2.424487 0.000000 21 C 3.736265 4.288655 6.821513 4.493837 4.969601 22 C 6.654479 7.288355 1.372863 8.007011 8.554597 23 C 2.367650 2.385411 8.642841 1.386618 1.385681 24 C 7.912543 7.791391 1.469601 9.262639 9.159634 25 C 4.869902 4.318778 7.249797 5.535657 5.043655 26 C 9.124464 9.149081 2.509498 10.489062 10.514128 27 C 8.112288 7.571940 2.480332 9.412163 8.942486 28 C 10.319883 10.143051 3.778194 11.676717 11.520750 29 C 9.433053 8.740149 3.759700 10.715620 10.099955 30 C 10.463616 9.965244 4.270327 11.785066 11.338269 31 C 11.808855 11.182648 5.698863 13.115670 12.545679 32 H 2.737583 3.851372 4.306110 3.966750 4.817700 33 H 4.135083 4.487979 3.622123 5.466083 5.743602 34 H 2.891725 4.126687 4.778434 4.168917 5.120822 35 H 4.553579 3.837439 4.085353 5.572097 4.988197 36 H 3.356248 2.996751 5.340610 4.136936 3.838526 37 H 4.534269 4.625885 4.294209 5.494965 5.570141 38 H 4.015587 2.897927 4.924380 5.070016 4.217226 39 H 3.351408 1.084184 6.602116 3.866719 2.148669 40 H 2.152511 3.865975 8.648954 1.083424 3.410578 41 H 3.841931 2.165518 8.914726 3.400113 1.084112 42 H 3.666699 4.782797 7.094072 4.352488 5.343531 43 H 7.572846 8.327465 2.219207 8.914844 9.580581 44 H 5.756034 4.866872 7.955310 6.316437 5.496540 45 H 9.247291 9.540561 2.742984 10.614808 10.880129 46 H 7.349246 6.611968 2.667070 8.603845 7.970674 47 H 11.251419 11.173261 4.654177 12.617226 12.549845 48 H 9.773068 8.822869 4.627565 11.000509 10.148968 21 22 23 24 25 21 C 0.000000 22 C 6.866866 0.000000 23 C 5.037002 8.844274 0.000000 24 C 7.817445 2.537372 9.796185 0.000000 25 C 2.088468 7.657248 5.587847 7.946228 0.000000 26 C 8.869613 3.026040 11.097657 1.402619 9.072774 27 C 7.973388 3.773351 9.754147 1.402193 7.747247 28 C 9.907561 4.408618 12.201407 2.424031 9.897893 29 C 9.111045 4.954999 10.987973 2.424652 8.693719 30 C 10.021369 5.215294 12.156864 2.800933 9.729365 31 C 11.248375 6.620163 13.426859 4.229488 10.806753 32 H 4.930437 4.212037 4.837930 5.685529 6.023058 33 H 3.203202 3.815913 6.126227 4.648488 3.870297 34 H 2.644777 4.592533 5.110557 6.043392 4.133903 35 H 6.391514 4.862409 5.726870 4.885885 6.512867 36 H 6.129124 5.779673 4.314957 6.388283 6.558834 37 H 6.991174 4.636937 5.930524 5.351187 7.578809 38 H 3.678175 5.656753 5.118616 5.615986 3.141994 39 H 4.679444 7.269970 3.372734 7.412647 4.267936 40 H 5.002619 8.508809 2.161968 9.978801 6.281998 41 H 5.757283 9.426960 2.144305 9.831741 5.512274 42 H 1.081208 6.933215 5.134034 8.205398 3.148215 43 H 7.601411 1.080674 9.815643 2.946795 8.461045 44 H 3.134124 8.477441 6.174298 8.511283 1.081416 45 H 9.027234 2.729679 11.341723 2.164150 9.457254 46 H 7.360492 4.036893 8.847922 2.146011 7.026747 47 H 10.765313 5.069349 13.192327 3.407424 10.816286 48 H 9.433304 5.896863 11.140751 3.408278 8.788812 26 27 28 29 30 26 C 0.000000 27 C 2.414011 0.000000 28 C 1.384436 2.788142 0.000000 29 C 2.788738 1.385341 2.426452 0.000000 30 C 2.411034 2.410551 1.402256 1.401117 0.000000 31 C 3.716551 3.717191 2.451636 2.451912 1.428556 32 H 6.804470 6.138164 8.071911 7.516705 8.388249 33 H 5.730551 4.955859 6.832025 6.194458 7.036476 34 H 7.071773 6.502265 8.291793 7.810410 8.622939 35 H 6.220829 4.675528 7.160489 5.861259 7.010856 36 H 7.680111 6.355657 8.738155 7.594686 8.705524 37 H 6.506705 5.544413 7.603241 6.794064 7.733111 38 H 6.941314 5.269849 7.796416 6.346862 7.541747 39 H 8.799937 7.013877 9.685977 8.089642 9.374419 40 H 11.146399 10.236702 12.382975 11.567559 12.581082 41 H 11.211483 9.484033 12.145134 10.563471 11.854811 42 H 9.188910 8.522647 10.307247 9.716159 10.551865 43 H 2.919077 4.318785 4.253931 5.318597 5.295965 44 H 9.637315 8.162145 10.351005 8.987420 10.056575 45 H 1.084969 3.403672 2.130615 3.873607 3.387939 46 H 3.392357 1.084193 3.872251 2.147647 3.397350 47 H 2.146738 3.872866 1.084737 3.408847 2.158524 48 H 3.873589 2.148105 3.409015 1.084861 2.157391 31 32 33 34 35 31 C 0.000000 32 H 9.788311 0.000000 33 H 8.353918 3.259343 0.000000 34 H 9.984731 2.601824 1.779795 0.000000 35 H 8.252317 3.058828 4.255266 4.738309 0.000000 36 H 9.984051 2.498576 4.713565 4.524388 1.776401 37 H 9.041527 2.475662 4.854953 4.871310 1.774400 38 H 8.709435 4.031802 2.591635 3.460616 3.480238 39 H 10.523106 4.309787 4.524749 4.585548 3.529545 40 H 13.938420 4.493288 6.144082 4.648796 6.444109 41 H 12.999150 5.796792 6.597196 6.121672 5.548566 42 H 11.825138 4.890401 3.587471 2.544385 6.824360 43 H 6.630109 5.145439 4.653740 5.372101 5.919795 44 H 11.037259 6.954770 4.764255 5.186074 7.108522 45 H 4.580261 6.835670 5.923366 7.083333 6.687871 46 H 4.596599 5.570679 4.477348 6.001712 3.815089 47 H 2.673777 8.949680 7.715792 9.128084 8.181038 48 H 2.674398 8.046496 6.692023 8.339959 6.076926 36 37 38 39 40 36 H 0.000000 37 H 1.772769 0.000000 38 H 3.979448 4.814062 0.000000 39 H 3.149771 4.693786 2.412876 0.000000 40 H 4.942587 6.142341 6.048083 4.950052 0.000000 41 H 4.507227 6.275416 4.767344 2.500080 4.298668 42 H 6.393337 7.164542 4.508287 5.348386 4.640649 43 H 6.816493 5.599705 6.649645 8.330268 9.348727 44 H 7.242046 8.325177 3.665726 4.650617 7.097453 45 H 7.992255 6.721772 7.461226 9.303545 11.183172 46 H 5.522740 4.929607 4.367285 5.997612 9.480810 47 H 9.724837 8.518400 8.823862 10.742808 13.285546 48 H 7.839319 7.205196 6.440419 8.066382 11.910288 41 42 43 44 45 41 H 0.000000 42 H 6.220689 0.000000 43 H 10.472086 7.595447 0.000000 44 H 5.774886 4.165327 9.283393 0.000000 45 H 11.649274 9.223841 2.257325 10.104438 0.000000 46 H 8.465565 7.974026 4.789328 7.416285 4.295934 47 H 13.196002 11.117587 4.703581 11.276665 2.453824 48 H 10.507907 10.127830 6.340412 8.963652 4.958432 46 47 48 46 H 0.000000 47 H 4.956984 0.000000 48 H 2.481102 4.304237 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758605 0.0625328 0.0596735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3439758606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000010 -0.000007 -0.000092 Rot= 1.000000 -0.000030 -0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3391 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2726 1897. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850159 A.U. after 7 cycles NFock= 7 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 0.000006655 0.000000467 0.000009135 2 9 0.000002527 -0.000006617 0.000009641 3 9 -0.000003818 0.000002463 -0.000001667 4 8 -0.000035892 0.000015719 0.000008637 5 7 -0.000014885 0.000002815 0.000001068 6 7 -0.000021129 0.000007415 0.000018959 7 7 0.000001472 0.000004322 0.000006699 8 7 -0.000005529 -0.000022946 -0.000000560 9 7 -0.000006725 -0.000017169 0.000000155 10 6 0.000008089 0.000004190 -0.000007802 11 6 0.000005755 0.000013794 -0.000002803 12 6 -0.000005869 -0.000003682 -0.000015430 13 6 0.000001796 -0.000005777 0.000023501 14 6 -0.000001113 0.000003967 0.000006651 15 6 0.000008400 -0.000005828 -0.000036680 16 6 0.000019063 0.000006697 -0.000025459 17 6 -0.000003644 0.000002564 -0.000004800 18 6 0.000024016 0.000006511 0.000006417 19 6 -0.000023727 -0.000000014 -0.000019641 20 6 0.000008688 0.000002361 -0.000001934 21 6 0.000009879 0.000008605 0.000019469 22 6 -0.000007382 -0.000011271 -0.000011785 23 6 0.000001939 -0.000006574 0.000022054 24 6 -0.000004989 -0.000006664 -0.000007345 25 6 0.000022854 0.000002037 -0.000009519 26 6 -0.000012506 0.000007550 -0.000012561 27 6 0.000001181 -0.000009938 0.000021547 28 6 -0.000002640 0.000001451 -0.000019772 29 6 0.000006527 0.000000175 0.000002586 30 6 -0.000002394 -0.000016705 0.000006714 31 6 0.000015460 0.000040051 -0.000005033 32 1 -0.000008012 -0.000003908 0.000003398 33 1 0.000001861 0.000003137 -0.000001780 34 1 0.000005402 -0.000003789 0.000002719 35 1 -0.000001109 0.000001978 -0.000000590 36 1 -0.000003604 -0.000002736 -0.000006202 37 1 0.000004165 -0.000003424 -0.000005791 38 1 0.000013232 -0.000012551 0.000010994 39 1 -0.000000413 0.000005248 0.000002454 40 1 0.000004539 0.000000197 0.000000311 41 1 0.000000153 0.000002992 0.000004239 42 1 -0.000001649 -0.000007681 0.000005979 43 1 -0.000001070 -0.000005923 -0.000002178 44 1 -0.000003427 0.000003441 0.000005592 45 1 0.000001531 0.000000133 0.000003795 46 1 -0.000005980 0.000002302 -0.000001930 47 1 -0.000000180 -0.000000980 -0.000004094 48 1 0.000002501 0.000001596 0.000002640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040051 RMS 0.000010656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029557 RMS 0.000006420 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= -1.09D-07 DEPred=-1.18D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 4.79D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00362 0.00461 0.00685 0.00709 Eigenvalues --- 0.00909 0.01013 0.01282 0.01500 0.01637 Eigenvalues --- 0.01702 0.01787 0.01902 0.01984 0.02061 Eigenvalues --- 0.02067 0.02123 0.02142 0.02151 0.02173 Eigenvalues --- 0.02178 0.02181 0.02182 0.02196 0.02212 Eigenvalues --- 0.02217 0.02238 0.02248 0.02270 0.02280 Eigenvalues --- 0.02287 0.02407 0.02500 0.02524 0.02587 Eigenvalues --- 0.02870 0.03775 0.03900 0.04907 0.04933 Eigenvalues --- 0.05420 0.05629 0.05706 0.05859 0.05927 Eigenvalues --- 0.06760 0.08030 0.08317 0.09350 0.12743 Eigenvalues --- 0.14581 0.15728 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16013 0.16069 0.16146 0.16345 0.16897 Eigenvalues --- 0.17808 0.18956 0.19647 0.21978 0.22309 Eigenvalues --- 0.22688 0.22904 0.23502 0.23806 0.24059 Eigenvalues --- 0.24344 0.24733 0.24843 0.24951 0.24991 Eigenvalues --- 0.25014 0.25219 0.25500 0.25830 0.26100 Eigenvalues --- 0.27272 0.27813 0.29001 0.29432 0.30276 Eigenvalues --- 0.31879 0.33019 0.33311 0.34414 0.34446 Eigenvalues --- 0.34490 0.34629 0.34730 0.34884 0.35028 Eigenvalues --- 0.35398 0.35406 0.35442 0.35481 0.35488 Eigenvalues --- 0.35551 0.35628 0.35827 0.35893 0.36000 Eigenvalues --- 0.36447 0.41312 0.41692 0.42360 0.42416 Eigenvalues --- 0.42872 0.43219 0.45066 0.45401 0.46391 Eigenvalues --- 0.46775 0.46948 0.47476 0.47623 0.47724 Eigenvalues --- 0.48244 0.48629 0.48857 0.50215 0.52455 Eigenvalues --- 0.53283 0.53987 0.55632 0.56976 0.61279 Eigenvalues --- 0.63083 0.65694 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.61973179D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29839 0.34126 -0.54767 -0.19042 0.00686 RFO-DIIS coefs: 0.06533 0.02812 -0.00036 -0.00586 0.00434 Iteration 1 RMS(Cart)= 0.00078608 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30234 0.00001 0.00012 0.00001 0.00013 3.30247 R2 3.23347 -0.00000 -0.00017 0.00012 -0.00005 3.23342 R3 2.55268 0.00001 -0.00005 0.00008 0.00003 2.55270 R4 2.53005 0.00000 0.00006 -0.00009 -0.00003 2.53003 R5 2.65302 -0.00002 0.00002 -0.00009 -0.00007 2.65295 R6 1.84533 -0.00002 -0.00001 -0.00002 -0.00003 1.84530 R7 2.55002 0.00000 -0.00010 0.00007 -0.00003 2.54999 R8 2.73606 -0.00001 0.00006 -0.00008 -0.00002 2.73604 R9 2.53442 -0.00001 0.00001 0.00001 0.00002 2.53444 R10 2.45285 -0.00002 0.00008 -0.00011 -0.00002 2.45283 R11 2.60067 0.00001 0.00009 -0.00004 0.00005 2.60072 R12 2.49985 -0.00001 -0.00000 -0.00001 -0.00001 2.49983 R13 2.50030 -0.00000 0.00008 -0.00008 0.00000 2.50030 R14 2.55569 0.00001 0.00009 -0.00004 0.00005 2.55574 R15 2.19686 -0.00001 0.00006 -0.00005 0.00001 2.19688 R16 2.94801 -0.00000 -0.00006 0.00011 0.00005 2.94806 R17 2.92114 -0.00002 0.00007 -0.00010 -0.00003 2.92110 R18 2.89773 -0.00001 0.00003 -0.00005 -0.00001 2.89772 R19 2.89048 -0.00000 -0.00004 0.00002 -0.00002 2.89046 R20 2.84315 -0.00000 -0.00003 0.00001 -0.00001 2.84313 R21 2.06825 0.00001 -0.00006 0.00006 -0.00000 2.06825 R22 2.06566 0.00000 -0.00001 0.00001 -0.00000 2.06566 R23 2.05978 0.00000 -0.00005 0.00004 -0.00001 2.05977 R24 2.63626 -0.00002 -0.00001 -0.00003 -0.00005 2.63621 R25 2.63847 0.00000 0.00009 -0.00004 0.00004 2.63852 R26 2.06162 -0.00000 0.00004 -0.00003 0.00001 2.06163 R27 2.06547 0.00001 -0.00003 0.00003 -0.00000 2.06547 R28 2.06554 0.00000 -0.00001 0.00002 0.00000 2.06554 R29 2.61639 0.00002 0.00001 0.00000 0.00001 2.61640 R30 2.62877 -0.00000 -0.00003 0.00000 -0.00003 2.62874 R31 2.04881 -0.00000 -0.00001 0.00001 -0.00000 2.04881 R32 2.59434 -0.00001 0.00001 -0.00002 -0.00001 2.59432 R33 2.77714 -0.00001 -0.00001 -0.00000 -0.00002 2.77713 R34 2.62033 -0.00002 -0.00001 -0.00001 -0.00001 2.62032 R35 2.04737 -0.00000 0.00001 -0.00001 -0.00000 2.04737 R36 2.61856 0.00001 0.00004 -0.00001 0.00003 2.61859 R37 2.04867 -0.00000 0.00001 -0.00001 0.00000 2.04868 R38 2.04319 0.00000 -0.00005 0.00004 -0.00000 2.04318 R39 2.04218 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R40 2.65057 -0.00001 0.00009 -0.00008 0.00001 2.65058 R41 2.64976 -0.00002 0.00005 -0.00005 -0.00000 2.64976 R42 2.04358 0.00000 -0.00002 0.00002 -0.00000 2.04358 R43 2.61621 0.00001 0.00005 -0.00002 0.00003 2.61623 R44 2.05029 0.00000 -0.00007 0.00006 -0.00002 2.05028 R45 2.61791 0.00001 -0.00002 0.00001 -0.00000 2.61791 R46 2.04883 0.00001 -0.00003 0.00003 0.00000 2.04883 R47 2.64988 -0.00002 0.00003 -0.00005 -0.00001 2.64987 R48 2.04986 -0.00000 -0.00003 0.00001 -0.00001 2.04984 R49 2.64773 -0.00001 0.00006 -0.00005 0.00001 2.64774 R50 2.05009 -0.00000 -0.00003 0.00001 -0.00001 2.05008 R51 2.69958 0.00001 -0.00010 0.00009 -0.00001 2.69957 A1 1.56335 0.00000 -0.00004 0.00001 -0.00003 1.56333 A2 1.86993 -0.00000 -0.00004 0.00008 0.00004 1.86996 A3 2.09753 -0.00002 0.00009 -0.00008 0.00001 2.09754 A4 1.91070 0.00001 -0.00000 0.00001 0.00001 1.91071 A5 2.27417 0.00001 -0.00006 0.00006 0.00000 2.27417 A6 1.95605 0.00001 -0.00012 0.00014 0.00001 1.95606 A7 1.79317 0.00000 -0.00008 0.00010 0.00001 1.79318 A8 1.79111 0.00001 -0.00028 0.00027 -0.00001 1.79110 A9 1.87361 0.00001 -0.00009 0.00015 0.00005 1.87366 A10 1.90487 -0.00001 0.00026 -0.00022 0.00003 1.90490 A11 1.93199 -0.00000 -0.00002 -0.00000 -0.00002 1.93196 A12 1.91960 -0.00000 -0.00027 0.00021 -0.00006 1.91954 A13 1.90805 -0.00001 0.00004 -0.00007 -0.00003 1.90802 A14 1.92508 0.00001 0.00008 -0.00005 0.00003 1.92510 A15 1.94103 0.00000 0.00014 -0.00010 0.00004 1.94106 A16 1.96895 -0.00000 -0.00006 0.00007 0.00001 1.96896 A17 1.85549 -0.00000 -0.00010 0.00005 -0.00005 1.85544 A18 1.91987 -0.00000 -0.00010 0.00004 -0.00006 1.91981 A19 1.90167 -0.00000 -0.00002 0.00002 0.00001 1.90168 A20 1.87345 0.00000 0.00014 -0.00008 0.00006 1.87352 A21 1.94434 -0.00001 0.00012 -0.00015 -0.00003 1.94430 A22 1.89375 -0.00000 -0.00001 -0.00001 -0.00002 1.89372 A23 1.87764 0.00001 -0.00006 0.00011 0.00005 1.87769 A24 1.89525 0.00001 0.00011 -0.00010 0.00002 1.89526 A25 1.94562 0.00000 -0.00004 0.00003 -0.00001 1.94561 A26 1.90637 -0.00000 -0.00012 0.00012 -0.00000 1.90637 A27 2.14732 0.00001 0.00011 -0.00002 0.00010 2.14742 A28 2.10602 -0.00001 -0.00005 -0.00001 -0.00006 2.10597 A29 2.02983 -0.00000 -0.00006 0.00002 -0.00004 2.02979 A30 1.92393 -0.00000 0.00026 -0.00023 0.00002 1.92395 A31 1.93074 0.00001 -0.00002 0.00004 0.00002 1.93076 A32 1.92033 0.00000 -0.00011 0.00009 -0.00002 1.92030 A33 1.89989 -0.00000 -0.00003 0.00004 0.00000 1.89989 A34 1.89670 -0.00000 -0.00005 0.00003 -0.00002 1.89668 A35 1.89155 -0.00000 -0.00004 0.00004 -0.00001 1.89154 A36 1.98253 -0.00001 0.00005 -0.00007 -0.00002 1.98252 A37 2.10980 -0.00001 -0.00010 0.00008 -0.00002 2.10978 A38 2.19057 0.00001 0.00004 -0.00001 0.00003 2.19060 A39 2.08240 0.00000 0.00002 -0.00002 0.00000 2.08240 A40 2.04273 -0.00000 -0.00008 0.00004 -0.00004 2.04269 A41 2.15805 0.00000 0.00006 -0.00002 0.00004 2.15809 A42 2.13388 0.00000 0.00004 -0.00003 0.00001 2.13390 A43 2.05564 -0.00000 0.00013 -0.00013 0.00000 2.05565 A44 2.09363 0.00000 -0.00017 0.00015 -0.00002 2.09361 A45 2.00072 -0.00001 0.00001 -0.00004 -0.00003 2.00069 A46 2.07659 -0.00001 0.00008 -0.00009 -0.00001 2.07658 A47 2.20587 0.00001 -0.00009 0.00013 0.00004 2.20590 A48 2.04876 0.00000 -0.00003 0.00003 0.00000 2.04876 A49 2.11084 -0.00000 -0.00000 -0.00000 -0.00000 2.11084 A50 2.12358 0.00000 0.00003 -0.00003 0.00000 2.12358 A51 2.06686 0.00000 -0.00003 0.00004 0.00002 2.06687 A52 2.12178 -0.00000 -0.00002 0.00003 0.00001 2.12178 A53 2.09455 -0.00000 0.00005 -0.00007 -0.00002 2.09453 A54 1.92727 -0.00001 0.00016 -0.00016 -0.00000 1.92727 A55 2.14397 0.00000 -0.00020 0.00012 -0.00008 2.14389 A56 2.21192 0.00001 0.00005 0.00004 0.00009 2.21201 A57 1.92210 0.00000 0.00009 -0.00004 0.00006 1.92216 A58 2.10746 -0.00000 -0.00015 0.00009 -0.00007 2.10740 A59 2.25361 0.00000 0.00006 -0.00005 0.00001 2.25362 A60 2.06905 0.00000 0.00002 0.00001 0.00003 2.06909 A61 2.08516 -0.00000 -0.00005 0.00004 -0.00000 2.08515 A62 2.12897 -0.00000 0.00002 -0.00005 -0.00003 2.12894 A63 2.12527 0.00001 -0.00006 0.00009 0.00003 2.12530 A64 2.08476 -0.00001 0.00006 -0.00008 -0.00001 2.08474 A65 2.07316 -0.00001 -0.00000 -0.00001 -0.00002 2.07314 A66 2.00248 -0.00001 0.00021 -0.00022 -0.00000 2.00248 A67 2.12282 0.00001 -0.00012 0.00013 0.00001 2.12282 A68 2.15787 0.00000 -0.00009 0.00009 -0.00000 2.15787 A69 2.10935 0.00000 -0.00000 0.00001 0.00000 2.10935 A70 2.10095 0.00000 0.00007 -0.00004 0.00003 2.10098 A71 2.07286 -0.00000 -0.00007 0.00004 -0.00003 2.07282 A72 2.10965 0.00000 0.00007 -0.00004 0.00002 2.10968 A73 2.07307 -0.00000 0.00007 -0.00009 -0.00003 2.07304 A74 2.10047 -0.00000 -0.00014 0.00014 0.00000 2.10047 A75 2.09106 0.00001 -0.00009 0.00008 -0.00001 2.09105 A76 2.09956 -0.00000 -0.00005 0.00005 0.00000 2.09956 A77 2.09256 -0.00000 0.00014 -0.00013 0.00001 2.09257 A78 2.09066 0.00000 -0.00013 0.00011 -0.00002 2.09064 A79 2.10031 0.00000 0.00000 0.00001 0.00002 2.10032 A80 2.09222 -0.00001 0.00012 -0.00013 -0.00000 2.09222 A81 2.09248 -0.00001 0.00016 -0.00014 0.00001 2.09250 A82 2.09446 0.00001 -0.00007 0.00006 -0.00002 2.09444 A83 2.09624 0.00000 -0.00008 0.00008 0.00000 2.09624 A84 3.14122 -0.00000 0.00005 -0.00006 -0.00001 3.14121 A85 3.14083 0.00003 0.00010 0.00061 0.00071 3.14154 D1 0.00668 -0.00000 -0.00002 -0.00003 -0.00005 0.00664 D2 3.12385 -0.00000 -0.00017 0.00013 -0.00005 3.12381 D3 -0.00454 0.00000 0.00002 0.00004 0.00006 -0.00448 D4 3.13276 0.00000 0.00007 0.00008 0.00016 3.13292 D5 -2.80820 0.00001 0.00003 0.00033 0.00036 -2.80784 D6 -0.72823 0.00001 -0.00021 0.00055 0.00034 -0.72789 D7 1.39371 0.00001 0.00005 0.00033 0.00038 1.39408 D8 3.10413 -0.00000 0.00052 -0.00023 0.00029 3.10442 D9 0.00067 -0.00000 -0.00001 -0.00010 -0.00011 0.00056 D10 -0.98678 -0.00000 -0.00025 0.00022 -0.00003 -0.98681 D11 1.09867 -0.00000 -0.00004 -0.00000 -0.00005 1.09863 D12 -3.12406 -0.00000 -0.00023 0.00019 -0.00003 -3.12410 D13 2.10768 -0.00000 0.00041 0.00005 0.00046 2.10814 D14 -2.09006 -0.00000 0.00061 -0.00017 0.00045 -2.08961 D15 -0.02961 -0.00000 0.00043 0.00003 0.00046 -0.02915 D16 -0.00595 0.00001 0.00011 0.00006 0.00017 -0.00578 D17 -3.14005 -0.00000 -0.00004 -0.00007 -0.00010 -3.14016 D18 -3.10433 0.00001 -0.00050 0.00021 -0.00028 -3.10461 D19 0.04476 -0.00000 -0.00064 0.00008 -0.00055 0.04420 D20 -0.00681 0.00000 0.00001 0.00001 0.00002 -0.00679 D21 -3.12265 0.00000 0.00018 -0.00016 0.00002 -3.12263 D22 0.00325 -0.00000 0.00000 0.00003 0.00003 0.00327 D23 -3.13428 -0.00000 0.00000 -0.00006 -0.00006 -3.13433 D24 0.00486 -0.00000 -0.00010 0.00012 0.00002 0.00487 D25 3.14144 0.00000 0.00005 0.00001 0.00007 3.14150 D26 0.00826 -0.00001 -0.00016 0.00001 -0.00015 0.00812 D27 -3.14118 0.00000 -0.00001 0.00015 0.00014 -3.14104 D28 -0.00830 0.00001 0.00016 -0.00008 0.00008 -0.00821 D29 3.13842 0.00000 0.00001 0.00002 0.00003 3.13845 D30 -0.91947 -0.00000 -0.00006 0.00002 -0.00004 -0.91951 D31 1.24724 -0.00000 -0.00012 0.00004 -0.00009 1.24716 D32 -2.98715 -0.00000 -0.00005 0.00001 -0.00004 -2.98718 D33 -2.98996 0.00001 -0.00016 0.00008 -0.00008 -2.99003 D34 -0.82324 0.00001 -0.00022 0.00010 -0.00012 -0.82336 D35 1.22556 0.00001 -0.00015 0.00008 -0.00008 1.22548 D36 1.17710 -0.00000 -0.00011 0.00006 -0.00005 1.17704 D37 -2.93937 -0.00000 -0.00018 0.00008 -0.00010 -2.93947 D38 -0.89057 -0.00000 -0.00011 0.00006 -0.00005 -0.89063 D39 1.16916 -0.00001 0.00005 -0.00023 -0.00018 1.16898 D40 -0.91541 -0.00000 -0.00009 -0.00005 -0.00014 -0.91555 D41 -3.01637 -0.00000 0.00002 -0.00016 -0.00014 -3.01651 D42 -3.06287 -0.00000 -0.00008 -0.00006 -0.00013 -3.06300 D43 1.13576 0.00000 -0.00021 0.00011 -0.00009 1.13566 D44 -0.96521 0.00000 -0.00011 0.00001 -0.00010 -0.96530 D45 -0.95697 -0.00000 -0.00015 -0.00004 -0.00019 -0.95715 D46 -3.04153 0.00000 -0.00028 0.00013 -0.00015 -3.04168 D47 1.14070 0.00000 -0.00018 0.00002 -0.00015 1.14054 D48 -3.09164 0.00000 -0.00020 0.00008 -0.00012 -3.09177 D49 0.05495 0.00000 -0.00007 0.00005 -0.00002 0.05493 D50 1.13116 -0.00001 -0.00010 -0.00006 -0.00016 1.13100 D51 -2.00544 -0.00000 0.00003 -0.00008 -0.00005 -2.00549 D52 -0.98165 -0.00001 0.00016 -0.00024 -0.00008 -0.98173 D53 2.16494 -0.00001 0.00029 -0.00027 0.00003 2.16497 D54 1.12625 -0.00000 -0.00011 -0.00000 -0.00011 1.12614 D55 -0.97594 -0.00000 -0.00022 0.00008 -0.00014 -0.97608 D56 -3.06540 -0.00000 -0.00008 -0.00005 -0.00013 -3.06553 D57 -1.06802 -0.00000 -0.00006 -0.00004 -0.00010 -1.06812 D58 3.11298 -0.00000 -0.00017 0.00004 -0.00013 3.11285 D59 1.02352 -0.00000 -0.00003 -0.00009 -0.00012 1.02340 D60 -3.11727 0.00000 -0.00016 0.00002 -0.00015 -3.11741 D61 1.06373 0.00000 -0.00027 0.00010 -0.00018 1.06356 D62 -1.02573 -0.00000 -0.00013 -0.00003 -0.00017 -1.02590 D63 1.92439 -0.00000 -0.00006 0.00011 0.00006 1.92444 D64 -1.24471 0.00000 -0.00023 0.00029 0.00006 -1.24465 D65 -2.18050 0.00000 0.00001 0.00006 0.00007 -2.18043 D66 0.93360 0.00001 -0.00017 0.00024 0.00007 0.93366 D67 -0.11379 0.00000 0.00001 0.00006 0.00008 -0.11371 D68 3.00030 0.00000 -0.00016 0.00024 0.00008 3.00038 D69 -0.00075 -0.00000 0.00005 0.00004 0.00009 -0.00066 D70 -3.14156 0.00000 0.00014 -0.00003 0.00010 -3.14146 D71 3.13605 -0.00000 -0.00008 0.00006 -0.00002 3.13603 D72 -0.00476 -0.00000 0.00001 -0.00001 0.00000 -0.00476 D73 3.14080 -0.00000 -0.00003 -0.00006 -0.00009 3.14071 D74 0.00771 -0.00000 -0.00005 -0.00005 -0.00010 0.00761 D75 0.00388 -0.00000 0.00010 -0.00009 0.00001 0.00389 D76 -3.12921 -0.00000 0.00007 -0.00008 -0.00000 -3.12921 D77 -3.13869 0.00000 0.00001 0.00000 0.00002 -3.13867 D78 0.00296 0.00000 0.00004 -0.00001 0.00003 0.00299 D79 0.00215 0.00000 -0.00007 0.00007 -0.00000 0.00214 D80 -3.13939 0.00000 -0.00005 0.00005 0.00001 -3.13938 D81 -0.00051 0.00000 -0.00013 0.00011 -0.00002 -0.00053 D82 -3.14092 -0.00000 0.00002 -0.00002 -0.00000 -3.14092 D83 3.13240 0.00000 -0.00011 0.00010 -0.00001 3.13239 D84 -0.00801 0.00000 0.00005 -0.00004 0.00001 -0.00800 D85 0.00183 -0.00000 -0.00002 -0.00005 -0.00006 0.00177 D86 -3.13500 -0.00000 -0.00008 -0.00009 -0.00017 -3.13517 D87 3.13900 -0.00000 -0.00002 0.00005 0.00003 3.13903 D88 0.00217 -0.00000 -0.00008 0.00000 -0.00007 0.00209 D89 -3.04389 -0.00001 -0.00107 -0.00021 -0.00128 -3.04517 D90 0.09816 -0.00001 -0.00121 -0.00009 -0.00130 0.09685 D91 0.10230 -0.00001 -0.00107 -0.00031 -0.00138 0.10092 D92 -3.03884 -0.00001 -0.00121 -0.00019 -0.00140 -3.04024 D93 -3.14158 0.00000 -0.00008 0.00008 -0.00000 -3.14158 D94 0.00158 -0.00000 0.00003 -0.00004 -0.00001 0.00157 D95 -0.00004 0.00000 -0.00011 0.00010 -0.00001 -0.00006 D96 -3.14007 0.00000 0.00001 -0.00003 -0.00002 -3.14009 D97 3.14081 -0.00000 0.00018 -0.00017 0.00001 3.14083 D98 -0.00236 -0.00000 0.00006 -0.00004 0.00002 -0.00234 D99 -0.00194 -0.00000 0.00003 -0.00004 -0.00001 -0.00194 D100 3.13807 0.00000 -0.00009 0.00009 0.00000 3.13807 D101 -3.13654 -0.00000 -0.00016 0.00007 -0.00009 -3.13663 D102 0.01250 -0.00000 -0.00029 0.00009 -0.00020 0.01230 D103 0.00460 -0.00000 -0.00003 -0.00005 -0.00007 0.00453 D104 -3.12955 -0.00000 -0.00015 -0.00003 -0.00018 -3.12972 D105 3.13749 0.00000 0.00015 -0.00008 0.00007 3.13756 D106 -0.00213 0.00000 0.00015 -0.00008 0.00007 -0.00206 D107 -0.00367 0.00000 0.00002 0.00004 0.00005 -0.00361 D108 3.13990 0.00000 0.00002 0.00003 0.00005 3.13995 D109 -0.00241 0.00000 0.00001 0.00004 0.00005 -0.00236 D110 -3.14040 -0.00000 -0.00002 0.00001 -0.00001 -3.14041 D111 3.13186 0.00000 0.00013 0.00002 0.00015 3.13201 D112 -0.00614 0.00000 0.00010 -0.00001 0.00009 -0.00604 D113 0.00055 -0.00000 0.00001 -0.00002 -0.00001 0.00054 D114 -3.13978 -0.00000 -0.00001 -0.00000 -0.00002 -3.13980 D115 3.14014 -0.00000 0.00000 -0.00001 -0.00001 3.14013 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00021 D117 -0.00079 -0.00000 0.00001 -0.00001 -0.00000 -0.00079 D118 -3.14093 -0.00000 0.00002 -0.00006 -0.00004 -3.14096 D119 3.13722 0.00000 0.00004 0.00001 0.00005 3.13728 D120 -0.00292 -0.00000 0.00005 -0.00003 0.00002 -0.00290 D121 0.00171 0.00000 -0.00002 0.00000 -0.00002 0.00169 D122 -3.14134 0.00000 -0.00003 0.00005 0.00002 -3.14132 D123 -3.14114 -0.00000 -0.00000 -0.00001 -0.00001 -3.14115 D124 -0.00100 0.00000 -0.00001 0.00003 0.00003 -0.00097 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005040 0.000006 NO RMS Displacement 0.000786 0.000004 NO Predicted change in Energy=-6.702661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749066 -1.700083 2.572829 2 9 0 -3.565802 -1.108406 1.739444 3 9 0 -6.998514 -1.096932 -1.434856 4 8 0 -0.861421 0.277994 -1.256146 5 7 0 -2.126126 2.034724 0.722618 6 7 0 1.548103 -1.024447 0.236292 7 7 0 -1.823590 2.733408 -0.391465 8 7 0 -3.504744 3.733907 0.726063 9 7 0 8.643237 0.944770 -1.674453 10 6 0 -1.552107 -0.212707 -0.136749 11 6 0 -0.885858 -1.564871 0.265137 12 6 0 -1.426452 0.802957 1.021731 13 6 0 -3.028192 -0.454934 -0.474139 14 6 0 -0.802705 -2.517345 -0.928783 15 6 0 0.477435 -1.384741 0.875520 16 6 0 -3.962511 -0.887264 0.467255 17 6 0 -3.504716 -0.252635 -1.770864 18 6 0 2.648698 -0.969117 1.060712 19 6 0 -5.297743 -1.110056 0.176619 20 6 0 -4.836290 -0.463101 -2.113924 21 6 0 -3.130325 2.641682 1.372171 22 6 0 2.400992 -1.303482 2.368984 23 6 0 -5.712063 -0.888709 -1.128001 24 6 0 3.943610 -0.567439 0.493650 25 6 0 -2.680121 3.740494 -0.345873 26 6 0 5.123679 -0.600474 1.251079 27 6 0 4.008900 -0.138005 -0.839566 28 6 0 6.332649 -0.212224 0.699394 29 6 0 5.213074 0.251855 -1.402721 30 6 0 6.384185 0.217804 -0.634294 31 6 0 7.629566 0.618623 -1.207987 32 1 0 -1.529836 -2.009330 1.030390 33 1 0 -0.368159 1.032519 1.170666 34 1 0 -1.841255 0.405189 1.947897 35 1 0 -0.144952 -2.105022 -1.695309 36 1 0 -1.792971 -2.678467 -1.362441 37 1 0 -0.404923 -3.484038 -0.609401 38 1 0 -1.057337 1.232528 -1.319537 39 1 0 -2.796320 0.072177 -2.524606 40 1 0 -5.986514 -1.444157 0.943285 41 1 0 -5.194096 -0.303076 -3.124700 42 1 0 -3.543915 2.263388 2.296749 43 1 0 3.083778 -1.333707 3.206088 44 1 0 -2.700793 4.502562 -1.112869 45 1 0 5.104791 -0.938791 2.281771 46 1 0 3.096934 -0.113974 -1.425411 47 1 0 7.239939 -0.242430 1.293157 48 1 0 5.253315 0.584198 -2.434632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434263 0.000000 3 F 8.743588 4.675450 0.000000 4 O 4.600816 4.267241 6.291762 0.000000 5 N 5.063477 3.603591 6.180787 2.932762 0.000000 6 N 2.560146 5.330904 8.708769 3.119220 4.805726 7 N 5.921270 4.726057 6.522270 2.775338 1.349395 8 N 7.143788 4.947593 6.341373 4.781177 2.188110 9 N 9.346261 12.842541 15.776259 9.537195 11.086620 10 C 3.853505 2.894364 5.668358 1.403882 2.473653 11 C 2.831377 3.092578 6.361880 2.389781 3.834663 12 C 3.661147 2.957235 6.379049 2.404905 1.447848 13 C 5.010198 2.369810 4.135045 2.417358 2.905916 14 C 3.916274 4.091362 6.376655 2.815054 5.019950 15 C 1.747593 4.143729 7.830102 3.016824 4.300541 16 C 5.224278 1.350832 3.588774 3.734261 3.460569 17 C 6.249595 3.613633 3.610036 2.744725 3.653762 18 C 2.535629 6.253006 9.965585 4.386804 5.651222 19 C 6.530991 2.332819 2.343000 4.864202 4.499657 20 C 7.395403 4.108407 2.353314 4.133352 4.650817 21 C 5.944929 3.793111 6.067909 4.200358 1.341169 22 C 1.711054 6.003083 10.142119 5.126985 5.860797 23 C 7.490037 3.588446 1.338833 4.990626 4.982991 24 C 3.976302 7.631245 11.123379 5.183132 6.607978 25 C 7.062438 5.352085 6.575339 4.015617 2.087638 26 C 4.700363 8.718003 12.426113 6.548229 7.731961 27 C 4.971021 8.060340 11.065129 4.905774 6.693260 28 C 6.074528 9.993206 13.529880 7.471217 8.752154 29 C 6.288277 9.422959 12.285891 6.076318 7.845989 30 C 6.761545 10.314829 13.470934 7.272490 8.807258 31 C 8.186101 11.704966 14.730082 8.497952 10.045203 32 H 2.769142 2.336574 6.067648 3.302557 4.099349 33 H 3.268236 3.889986 7.435383 2.588829 2.072586 34 H 3.395950 2.304015 6.347969 3.352932 2.058602 35 H 4.379525 4.949039 6.932200 2.526847 5.187381 36 H 4.785973 3.902526 5.440972 3.101571 5.164555 37 H 3.826326 4.599114 7.060814 3.844419 5.932415 38 H 5.197482 4.596710 6.382576 0.976492 2.440539 39 H 6.457128 4.490879 4.495865 2.322754 3.852949 40 H 6.934619 2.570300 2.607732 5.836941 5.201336 41 H 8.350727 5.192283 2.596479 4.754073 5.447899 42 H 5.849360 3.417611 6.095152 4.874488 2.130798 43 H 2.446657 6.813128 11.101668 6.170390 6.682593 44 H 7.997419 6.353495 7.066004 4.609859 3.128815 45 H 4.431323 8.689192 12.662081 7.042237 7.972384 46 H 4.900424 7.442932 10.143193 3.981313 6.042457 47 H 6.774492 10.849567 14.522595 8.508925 9.655781 48 H 7.112023 9.902759 12.406977 6.234788 8.156495 6 7 8 9 10 6 N 0.000000 7 N 5.087619 0.000000 8 N 6.957951 2.253031 0.000000 9 N 7.607213 10.695782 12.693117 0.000000 10 C 3.226358 2.969541 4.486982 10.375420 0.000000 11 C 2.493402 4.448109 5.928581 10.043105 1.560048 12 C 3.578309 2.425176 3.605162 10.425361 1.545781 13 C 4.665998 3.409314 4.383375 11.816184 1.533405 14 C 3.018682 5.375994 7.008401 10.088017 2.549564 15 C 1.297980 4.884580 6.486961 8.866189 2.552919 16 C 5.517158 4.292044 4.650995 12.916972 2.574858 17 C 5.491389 3.693965 4.703952 12.207205 2.546490 18 C 1.376240 5.984886 7.752114 6.861384 4.433151 19 C 6.846641 5.211974 5.194297 14.212660 3.864353 20 C 6.826354 4.718145 5.239601 13.559974 3.841585 21 C 6.051315 2.196903 1.323103 12.279178 3.593766 22 C 2.313797 6.462481 7.934243 7.769790 4.805776 23 C 7.388486 5.364926 5.447788 14.482227 4.329525 24 C 2.452253 6.703701 8.604277 5.392026 5.543117 25 C 6.396988 1.322856 1.352440 11.738809 4.116302 26 C 3.740895 7.878913 9.670171 4.830508 6.829536 27 C 2.828211 6.516422 8.596381 4.831823 5.605742 28 C 4.875044 8.740192 10.599385 3.508932 7.928967 29 C 4.212757 7.529633 9.625838 3.509985 6.898273 30 C 5.068411 8.588061 10.583217 2.591087 7.963518 31 C 6.462957 9.721172 11.722560 1.162537 9.281260 32 H 3.327806 4.959993 6.080926 10.933174 2.142560 33 H 2.962469 2.729754 4.163333 9.450273 2.159087 34 H 4.057240 3.300535 3.916687 11.105726 2.193434 35 H 2.786604 5.284717 7.158515 9.302362 2.826668 36 H 4.056415 5.498374 6.957770 11.051681 2.764110 37 H 3.252552 6.380967 7.968130 10.130049 3.498719 38 H 3.781912 1.923825 4.053540 9.711329 1.931966 39 H 5.262999 3.546638 4.947422 11.504245 2.707597 40 H 7.579343 6.046779 5.746191 15.052878 4.727251 41 H 7.567952 5.296331 5.829196 13.968970 4.711698 42 H 6.401874 3.225978 2.151980 12.885491 4.002532 43 H 3.357622 7.318885 8.674092 7.740718 5.824314 44 H 7.100788 2.102336 2.149148 11.902113 4.950359 45 H 4.103821 8.284546 9.918590 5.632061 7.119742 46 H 2.447263 5.778250 7.938336 5.651942 4.825348 47 H 5.841704 9.687162 11.470879 3.490759 8.907614 48 H 4.842538 7.673084 9.829256 3.492772 7.226970 11 12 13 14 15 11 C 0.000000 12 C 2.543872 0.000000 13 C 2.523507 2.526952 0.000000 14 C 1.529564 3.901021 3.068066 0.000000 15 C 1.504521 2.903823 3.869825 2.485370 0.000000 16 C 3.156866 3.097723 1.395021 3.819746 4.486345 17 C 3.567308 3.637588 1.396244 3.624758 4.913507 18 C 3.671640 4.443941 5.903154 4.274024 2.218427 19 C 4.436150 4.400083 2.450210 4.838154 5.823796 20 C 4.741281 4.802315 2.440939 4.679133 6.166188 21 C 4.894717 2.531186 3.606705 6.109645 5.429059 22 C 3.911250 4.571817 6.187037 4.755251 2.436618 23 C 5.068559 5.084244 2.796222 5.176285 6.524571 24 C 4.936683 5.567263 7.039552 5.324749 3.581644 25 C 5.633792 3.474356 4.211795 6.559346 6.142475 26 C 6.165767 6.702719 8.333701 6.599108 4.726913 27 C 5.216797 5.821760 7.053698 5.368498 4.119116 28 C 7.356974 7.831867 9.437237 7.673189 5.974056 29 C 6.578693 7.089780 8.323478 6.639479 5.504099 30 C 7.539259 8.005677 9.437747 7.695398 6.303759 31 C 8.913483 9.328294 10.736800 9.000858 7.714107 32 H 1.094470 2.814201 2.631506 2.150618 2.107898 33 H 2.799006 1.093099 3.463189 4.147054 2.577846 34 H 2.761450 1.089984 2.831058 4.230258 3.119322 35 H 2.164267 4.181015 3.539367 1.090968 2.741411 36 H 2.170705 4.235436 2.694244 1.092999 3.440486 37 H 2.163173 4.699195 4.009402 1.093038 2.718565 38 H 3.219634 2.408799 2.728828 3.778766 3.744850 39 H 3.756655 3.871315 2.129794 3.636862 4.939731 40 H 5.146955 5.084274 3.426269 5.615002 6.464577 41 H 5.625303 5.710634 3.426321 5.386032 7.024103 42 H 5.084121 2.870920 3.915746 6.385428 5.612486 43 H 4.945770 5.447837 7.188358 5.796802 3.496737 44 H 6.481253 4.457302 5.009185 7.274319 6.979625 45 H 6.351901 6.875938 8.600847 6.906374 4.856833 46 H 4.563516 5.224010 6.207926 4.607604 3.710917 47 H 8.296640 8.733432 10.421276 8.648490 6.871007 48 H 7.042492 7.524200 8.573605 6.968682 6.135377 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.638296 6.811437 0.000000 19 C 1.384539 2.782590 7.996712 0.000000 20 C 2.757878 1.391070 8.146129 2.424475 0.000000 21 C 3.736960 4.289046 6.821435 4.494729 4.970197 22 C 6.654622 7.288348 1.372856 8.007147 8.554588 23 C 2.367652 2.385423 8.642872 1.386611 1.385700 24 C 7.912631 7.791321 1.469592 9.262696 9.159529 25 C 4.870507 4.319217 7.249498 5.536495 5.044332 26 C 9.124445 9.148899 2.509516 10.489050 10.513949 27 C 8.112495 7.571981 2.480313 9.412286 8.942431 28 C 10.319879 10.142858 3.778219 11.676704 11.520543 29 C 9.433226 8.740132 3.759694 10.715707 10.099836 30 C 10.463685 9.965113 4.270326 11.785085 11.338077 31 C 11.808911 11.182494 5.698856 13.115669 12.545454 32 H 2.737529 3.851384 4.306171 3.966704 4.817694 33 H 4.135181 4.488008 3.622162 5.466220 5.743659 34 H 2.891793 4.126624 4.778649 4.169017 5.120797 35 H 4.553392 3.837325 4.085390 5.571833 4.987965 36 H 3.356054 2.996922 5.340596 4.136670 3.838536 37 H 4.534188 4.625979 4.294032 5.494843 5.570158 38 H 4.015742 2.898116 4.924176 5.070230 4.217428 39 H 3.351381 1.084183 6.602046 3.866705 2.148641 40 H 2.152515 3.865960 8.649065 1.083423 3.410574 41 H 3.841903 2.165506 8.914634 3.400098 1.084113 42 H 3.667271 4.783031 7.094035 4.353273 5.343970 43 H 7.573026 8.327487 2.219202 8.915021 9.580604 44 H 5.756644 4.867356 7.954922 6.317311 5.497297 45 H 9.247220 9.540350 2.743045 10.614787 10.879959 46 H 7.349553 6.612136 2.667019 8.604026 7.970695 47 H 11.251347 11.173001 4.654202 12.617166 12.549590 48 H 9.773311 8.822925 4.627553 11.000634 10.148883 21 22 23 24 25 21 C 0.000000 22 C 6.866836 0.000000 23 C 5.037846 8.844354 0.000000 24 C 7.817341 2.537382 9.796172 0.000000 25 C 2.088480 7.657014 5.588731 7.945873 0.000000 26 C 8.868756 3.026046 11.097586 1.402624 9.071580 27 C 7.974145 3.773394 9.754172 1.402192 7.747871 28 C 9.906831 4.408662 12.201315 2.424050 9.896797 29 C 9.111729 4.955062 10.987946 2.424666 8.694254 30 C 10.021327 5.215344 12.156781 2.800941 9.729038 31 C 11.248344 6.620211 13.426746 4.229490 10.806432 32 H 4.930548 4.212062 4.837919 5.685574 6.023100 33 H 3.203057 3.815897 6.126361 4.648609 3.870166 34 H 2.644818 4.592770 5.110624 6.043633 4.133925 35 H 6.391642 4.862384 5.726602 4.885902 6.512919 36 H 6.129487 5.779572 4.314797 6.388261 6.559230 37 H 6.991344 4.636676 5.930464 5.350982 7.578907 38 H 3.678083 5.656552 5.118868 5.615781 3.141870 39 H 4.679614 7.269918 3.372738 7.412532 4.268130 40 H 5.003582 8.508975 2.161961 9.978886 6.282895 41 H 5.757830 9.426916 2.144309 9.831582 5.512931 42 H 1.081206 6.933232 5.134734 8.205351 3.148243 43 H 7.601451 1.080672 9.815761 2.946828 8.460879 44 H 3.134134 8.477126 6.175255 8.510811 1.081415 45 H 9.025758 2.729676 11.341665 2.164167 9.455426 46 H 7.361988 4.036917 8.847999 2.145993 7.028277 47 H 10.764141 5.069382 13.192195 3.407437 10.814698 48 H 9.434534 5.896932 11.140747 3.408288 8.790025 26 27 28 29 30 26 C 0.000000 27 C 2.414003 0.000000 28 C 1.384450 2.788138 0.000000 29 C 2.788748 1.385340 2.426460 0.000000 30 C 2.411034 2.410542 1.402249 1.401122 0.000000 31 C 3.716540 3.717181 2.451612 2.451912 1.428550 32 H 6.804620 6.138094 8.072039 7.516636 8.388267 33 H 5.730045 4.956794 6.831713 6.195314 7.036745 34 H 7.071579 6.503025 8.291723 7.811127 8.623264 35 H 6.221201 4.675034 7.160768 5.860795 7.010770 36 H 7.680404 6.355239 8.738376 7.594279 8.705427 37 H 6.507056 5.543533 7.603460 6.793243 7.732803 38 H 6.940672 5.270246 7.795850 6.347179 7.541582 39 H 8.799696 7.013883 9.685718 8.089579 9.374228 40 H 11.146431 10.236840 12.383009 11.567669 12.581138 41 H 11.211261 9.483893 12.144867 10.563254 11.854536 42 H 9.188163 8.523391 10.306635 9.716851 10.551900 43 H 2.919055 4.318897 4.253986 5.318743 5.296074 44 H 9.635954 8.162693 10.349714 8.987870 10.056093 45 H 1.084961 3.403671 2.130599 3.873609 3.387919 46 H 3.392342 1.084193 3.872248 2.147649 3.397346 47 H 2.146746 3.872857 1.084731 3.408851 2.158517 48 H 3.873593 2.148111 3.409013 1.084855 2.157389 31 32 33 34 35 31 C 0.000000 32 H 9.788315 0.000000 33 H 8.354214 3.259144 0.000000 34 H 9.985069 2.601674 1.779787 0.000000 35 H 8.252203 3.058839 4.255326 4.738307 0.000000 36 H 9.983930 2.498524 4.713612 4.524335 1.776403 37 H 9.041192 2.475703 4.854821 4.871233 1.774392 38 H 8.709282 4.031757 2.591541 3.460513 3.480358 39 H 10.522889 4.309831 4.524739 4.585447 3.529544 40 H 13.938459 4.493215 6.144228 4.648924 6.443816 41 H 12.998831 5.796799 6.597246 6.121636 5.548335 42 H 11.825189 4.890430 3.587273 2.544337 6.824403 43 H 6.630221 5.145441 4.653798 5.372407 5.919739 44 H 11.036773 6.954815 4.764128 5.186093 7.108567 45 H 4.580222 6.835955 5.922313 7.082747 6.688576 46 H 4.596599 5.570488 4.478943 6.002870 3.814045 47 H 2.673751 8.949856 7.715157 9.127769 8.181490 48 H 2.674399 8.046360 6.693290 8.340955 6.076166 36 37 38 39 40 36 H 0.000000 37 H 1.772764 0.000000 38 H 3.979809 4.814139 0.000000 39 H 3.150138 4.693980 2.413021 0.000000 40 H 4.942236 6.142158 6.048289 4.950037 0.000000 41 H 4.507292 6.275462 4.767544 2.500051 4.298662 42 H 6.393544 7.164627 4.508134 5.348436 4.641556 43 H 6.816342 5.599368 6.649487 8.330241 9.348940 44 H 7.242486 8.325280 3.665622 4.650854 7.098394 45 H 7.992864 6.722656 7.460285 9.303271 11.183200 46 H 5.521934 4.928104 4.368322 5.997776 9.480987 47 H 9.725222 8.518900 8.823063 10.742475 13.285541 48 H 7.838669 7.204004 6.441125 8.066405 11.910428 41 42 43 44 45 41 H 0.000000 42 H 6.221089 0.000000 43 H 10.472071 7.595546 0.000000 44 H 5.775654 4.165363 9.283140 0.000000 45 H 11.649082 9.222488 2.257169 10.102428 0.000000 46 H 8.465489 7.975412 4.789436 7.417798 4.295929 47 H 13.195695 11.116556 4.703600 11.274842 2.453799 48 H 10.507704 10.129013 6.340581 8.964847 4.958428 46 47 48 46 H 0.000000 47 H 4.956975 0.000000 48 H 2.481119 4.304230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758241 0.0625318 0.0596749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3161830553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000008 -0.000063 -0.000039 Rot= 1.000000 -0.000020 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3489 3061. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850165 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 -0.000006534 -0.000000675 -0.000019022 2 9 0.000003951 -0.000003526 0.000003878 3 9 -0.000012515 0.000000646 -0.000001943 4 8 -0.000013709 -0.000000199 -0.000000370 5 7 -0.000015484 0.000021717 0.000029461 6 7 -0.000008729 0.000004862 0.000025511 7 7 0.000001269 0.000006677 0.000000781 8 7 0.000015338 -0.000020727 -0.000004672 9 7 -0.000025838 0.000002983 0.000014648 10 6 0.000006711 -0.000016496 0.000010259 11 6 0.000002842 0.000025614 -0.000011346 12 6 -0.000002806 -0.000004419 -0.000024871 13 6 -0.000003343 -0.000002547 -0.000010504 14 6 -0.000002723 -0.000000575 0.000000720 15 6 0.000007474 -0.000005903 -0.000004185 16 6 0.000014815 -0.000000450 0.000001001 17 6 0.000005779 0.000005010 0.000005249 18 6 0.000006223 0.000004859 -0.000002547 19 6 -0.000025095 0.000001501 -0.000021360 20 6 -0.000009485 -0.000003532 0.000001755 21 6 0.000004325 -0.000012047 -0.000004624 22 6 0.000003581 -0.000006441 -0.000001975 23 6 0.000021926 0.000000841 0.000015386 24 6 0.000003717 -0.000007175 -0.000006163 25 6 0.000003391 0.000003788 0.000001500 26 6 -0.000003095 0.000009982 -0.000021286 27 6 -0.000001190 -0.000008856 0.000014623 28 6 -0.000022240 -0.000000479 -0.000014008 29 6 0.000008590 -0.000000204 0.000014715 30 6 -0.000006692 0.000005492 0.000007871 31 6 0.000042435 -0.000001882 -0.000029990 32 1 -0.000001911 -0.000006778 0.000006169 33 1 0.000003728 0.000001282 -0.000001025 34 1 0.000000378 -0.000003042 0.000006837 35 1 -0.000002116 0.000003386 0.000001255 36 1 -0.000005152 -0.000001767 -0.000006781 37 1 0.000003179 -0.000003783 -0.000006923 38 1 0.000006859 0.000002626 0.000006284 39 1 0.000001330 0.000004568 0.000004001 40 1 0.000005174 -0.000000628 0.000001351 41 1 0.000001206 0.000003397 0.000004050 42 1 -0.000004020 0.000001751 0.000010121 43 1 0.000002051 -0.000004386 -0.000003103 44 1 -0.000003378 0.000003718 0.000006196 45 1 0.000000635 -0.000003298 0.000008778 46 1 -0.000004632 0.000002044 -0.000003034 47 1 0.000002427 -0.000000367 -0.000001633 48 1 0.000001353 0.000003441 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042435 RMS 0.000010233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028140 RMS 0.000005632 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.78D-08 DEPred=-6.70D-08 R= 8.63D-01 Trust test= 8.63D-01 RLast= 3.19D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00127 0.00357 0.00457 0.00528 0.00719 Eigenvalues --- 0.00835 0.01008 0.01290 0.01507 0.01667 Eigenvalues --- 0.01701 0.01801 0.01886 0.01999 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02172 0.02177 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02216 Eigenvalues --- 0.02238 0.02246 0.02270 0.02277 0.02283 Eigenvalues --- 0.02400 0.02502 0.02506 0.02583 0.02759 Eigenvalues --- 0.02879 0.03883 0.04865 0.04932 0.05277 Eigenvalues --- 0.05508 0.05630 0.05701 0.05872 0.05944 Eigenvalues --- 0.06773 0.08062 0.08456 0.09350 0.12745 Eigenvalues --- 0.14574 0.15848 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16034 0.16082 0.16209 0.16413 0.17124 Eigenvalues --- 0.17816 0.18971 0.20216 0.21973 0.22298 Eigenvalues --- 0.22687 0.23012 0.23484 0.23953 0.24164 Eigenvalues --- 0.24366 0.24758 0.24824 0.24956 0.24995 Eigenvalues --- 0.25019 0.25380 0.25581 0.25915 0.26165 Eigenvalues --- 0.27597 0.27842 0.29173 0.29574 0.30678 Eigenvalues --- 0.31875 0.33322 0.33496 0.34423 0.34469 Eigenvalues --- 0.34484 0.34577 0.34767 0.34889 0.35117 Eigenvalues --- 0.35396 0.35406 0.35469 0.35477 0.35527 Eigenvalues --- 0.35605 0.35654 0.35822 0.35895 0.35995 Eigenvalues --- 0.36633 0.41481 0.41720 0.42364 0.42664 Eigenvalues --- 0.42965 0.43288 0.45233 0.45788 0.46310 Eigenvalues --- 0.46767 0.47140 0.47446 0.47632 0.47770 Eigenvalues --- 0.48294 0.48592 0.48754 0.49877 0.52816 Eigenvalues --- 0.53327 0.53983 0.56464 0.57172 0.61364 Eigenvalues --- 0.63074 0.65828 1.27930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.92086462D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88116 -0.64632 -0.08271 -0.27899 0.12686 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092432 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30247 -0.00001 0.00019 -0.00010 0.00009 3.30257 R2 3.23342 0.00001 -0.00009 0.00005 -0.00003 3.23339 R3 2.55270 0.00001 0.00003 0.00001 0.00003 2.55274 R4 2.53003 0.00001 -0.00002 0.00001 -0.00001 2.53002 R5 2.65295 -0.00001 -0.00007 -0.00000 -0.00007 2.65289 R6 1.84530 -0.00000 -0.00004 0.00002 -0.00002 1.84528 R7 2.54999 0.00001 -0.00004 0.00003 -0.00002 2.54997 R8 2.73604 0.00000 -0.00003 0.00002 -0.00000 2.73603 R9 2.53444 -0.00002 0.00003 -0.00002 0.00000 2.53445 R10 2.45283 -0.00002 -0.00001 -0.00002 -0.00004 2.45279 R11 2.60072 -0.00000 0.00008 -0.00003 0.00004 2.60076 R12 2.49983 -0.00001 -0.00001 -0.00001 -0.00002 2.49981 R13 2.50030 -0.00001 0.00002 -0.00003 -0.00001 2.50030 R14 2.55574 -0.00001 0.00007 -0.00004 0.00003 2.55577 R15 2.19688 -0.00003 0.00003 -0.00003 -0.00000 2.19688 R16 2.94806 -0.00001 0.00005 -0.00004 0.00001 2.94807 R17 2.92110 -0.00000 -0.00003 0.00001 -0.00002 2.92109 R18 2.89772 -0.00000 -0.00002 0.00001 -0.00001 2.89770 R19 2.89046 0.00001 -0.00004 0.00003 -0.00001 2.89045 R20 2.84313 -0.00000 -0.00002 0.00001 -0.00002 2.84312 R21 2.06825 0.00001 -0.00001 0.00002 0.00001 2.06826 R22 2.06566 0.00000 -0.00001 0.00001 0.00001 2.06566 R23 2.05977 0.00001 -0.00002 0.00002 -0.00000 2.05977 R24 2.63621 -0.00000 -0.00007 0.00002 -0.00005 2.63616 R25 2.63852 -0.00001 0.00007 -0.00004 0.00003 2.63855 R26 2.06163 -0.00000 0.00002 -0.00001 0.00000 2.06163 R27 2.06547 0.00001 -0.00001 0.00002 0.00001 2.06548 R28 2.06554 0.00000 0.00000 0.00001 0.00001 2.06555 R29 2.61640 0.00001 0.00002 0.00001 0.00003 2.61643 R30 2.62874 0.00000 -0.00005 0.00002 -0.00003 2.62872 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59432 -0.00000 -0.00001 -0.00000 -0.00001 2.59431 R33 2.77713 -0.00000 -0.00002 0.00000 -0.00002 2.77711 R34 2.62032 -0.00002 -0.00002 -0.00002 -0.00003 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00005 -0.00002 0.00003 2.61862 R37 2.04868 -0.00000 0.00000 -0.00001 -0.00000 2.04867 R38 2.04318 0.00001 -0.00001 0.00002 0.00001 2.04319 R39 2.04217 -0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65058 -0.00001 0.00003 -0.00003 -0.00001 2.65057 R41 2.64976 -0.00001 0.00000 -0.00002 -0.00002 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61623 -0.00000 0.00004 -0.00003 0.00002 2.61625 R44 2.05028 0.00001 -0.00003 0.00004 0.00000 2.05028 R45 2.61791 0.00001 -0.00000 0.00001 0.00001 2.61792 R46 2.04883 0.00000 -0.00000 0.00001 0.00001 2.04884 R47 2.64987 -0.00001 -0.00001 -0.00001 -0.00002 2.64984 R48 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04984 R49 2.64774 -0.00001 0.00002 -0.00003 -0.00001 2.64773 R50 2.05008 0.00000 -0.00002 0.00001 -0.00001 2.05007 R51 2.69957 0.00002 -0.00003 0.00005 0.00002 2.69958 A1 1.56333 0.00000 -0.00004 0.00003 -0.00001 1.56331 A2 1.86996 0.00000 0.00010 -0.00004 0.00005 1.87002 A3 2.09754 -0.00001 0.00002 -0.00004 -0.00003 2.09751 A4 1.91071 0.00000 -0.00000 0.00002 0.00001 1.91073 A5 2.27417 0.00001 0.00000 0.00002 0.00002 2.27420 A6 1.95606 0.00001 -0.00001 0.00005 0.00004 1.95610 A7 1.79318 -0.00000 0.00002 -0.00001 0.00001 1.79319 A8 1.79110 0.00002 -0.00005 0.00006 0.00001 1.79111 A9 1.87366 0.00000 0.00008 -0.00005 0.00003 1.87368 A10 1.90490 -0.00001 0.00012 -0.00008 0.00005 1.90495 A11 1.93196 0.00000 -0.00004 0.00002 -0.00002 1.93195 A12 1.91954 0.00000 -0.00014 0.00010 -0.00004 1.91950 A13 1.90802 -0.00000 -0.00004 0.00001 -0.00003 1.90799 A14 1.92510 0.00000 0.00002 -0.00000 0.00002 1.92512 A15 1.94106 -0.00000 0.00007 -0.00005 0.00002 1.94108 A16 1.96896 -0.00000 0.00000 0.00001 0.00001 1.96897 A17 1.85544 0.00000 -0.00008 0.00006 -0.00002 1.85542 A18 1.91981 0.00001 -0.00010 0.00008 -0.00002 1.91978 A19 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A20 1.87352 -0.00001 0.00011 -0.00010 0.00001 1.87353 A21 1.94430 0.00001 -0.00002 0.00006 0.00003 1.94434 A22 1.89372 -0.00000 -0.00003 -0.00001 -0.00004 1.89368 A23 1.87769 0.00000 0.00006 -0.00003 0.00003 1.87772 A24 1.89526 0.00000 0.00003 -0.00001 0.00002 1.89529 A25 1.94561 -0.00000 -0.00002 -0.00001 -0.00004 1.94557 A26 1.90637 0.00000 -0.00002 0.00001 -0.00001 1.90635 A27 2.14742 -0.00001 0.00013 -0.00006 0.00007 2.14749 A28 2.10597 0.00000 -0.00007 0.00003 -0.00004 2.10593 A29 2.02979 0.00000 -0.00006 0.00003 -0.00003 2.02976 A30 1.92395 -0.00001 0.00007 -0.00008 -0.00001 1.92394 A31 1.93076 0.00000 0.00002 0.00001 0.00004 1.93079 A32 1.92030 0.00001 -0.00005 0.00006 0.00001 1.92032 A33 1.89989 0.00000 -0.00000 -0.00001 -0.00001 1.89988 A34 1.89668 -0.00000 -0.00003 0.00000 -0.00003 1.89665 A35 1.89154 -0.00000 -0.00002 0.00001 -0.00001 1.89154 A36 1.98252 -0.00001 -0.00001 -0.00002 -0.00003 1.98249 A37 2.10978 -0.00001 -0.00004 0.00001 -0.00003 2.10975 A38 2.19060 0.00001 0.00005 0.00001 0.00006 2.19066 A39 2.08240 -0.00000 -0.00001 0.00000 -0.00000 2.08240 A40 2.04269 0.00000 -0.00005 0.00002 -0.00003 2.04266 A41 2.15809 -0.00000 0.00006 -0.00003 0.00003 2.15813 A42 2.13390 -0.00000 0.00002 -0.00002 0.00000 2.13390 A43 2.05565 -0.00000 0.00002 -0.00003 -0.00001 2.05564 A44 2.09361 0.00001 -0.00005 0.00005 0.00000 2.09362 A45 2.00069 -0.00001 -0.00003 -0.00001 -0.00004 2.00065 A46 2.07658 -0.00001 -0.00000 -0.00002 -0.00002 2.07657 A47 2.20590 0.00001 0.00003 0.00003 0.00006 2.20597 A48 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 A49 2.11084 -0.00000 -0.00000 -0.00002 -0.00002 2.11082 A50 2.12358 0.00001 0.00001 0.00002 0.00002 2.12360 A51 2.06687 0.00000 0.00002 0.00000 0.00002 2.06689 A52 2.12178 -0.00000 0.00000 -0.00000 0.00000 2.12178 A53 2.09453 0.00000 -0.00002 0.00000 -0.00002 2.09451 A54 1.92727 -0.00001 0.00003 -0.00004 -0.00002 1.92725 A55 2.14389 0.00001 -0.00014 0.00010 -0.00004 2.14385 A56 2.21201 -0.00000 0.00012 -0.00006 0.00006 2.21207 A57 1.92216 -0.00001 0.00009 -0.00004 0.00005 1.92220 A58 2.10740 0.00000 -0.00010 0.00005 -0.00005 2.10735 A59 2.25362 0.00000 0.00002 -0.00001 0.00000 2.25362 A60 2.06909 -0.00000 0.00005 -0.00002 0.00003 2.06912 A61 2.08515 -0.00000 -0.00001 0.00001 -0.00001 2.08515 A62 2.12894 0.00000 -0.00004 0.00001 -0.00002 2.12892 A63 2.12530 0.00001 0.00003 0.00001 0.00004 2.12534 A64 2.08474 -0.00000 -0.00001 -0.00000 -0.00001 2.08473 A65 2.07314 -0.00001 -0.00002 -0.00001 -0.00003 2.07311 A66 2.00248 -0.00001 0.00001 -0.00003 -0.00002 2.00246 A67 2.12282 0.00001 0.00000 0.00003 0.00003 2.12286 A68 2.15787 0.00000 -0.00001 -0.00000 -0.00001 2.15785 A69 2.10935 0.00000 0.00000 0.00000 0.00001 2.10936 A70 2.10098 -0.00000 0.00004 -0.00001 0.00003 2.10101 A71 2.07282 -0.00000 -0.00005 0.00001 -0.00004 2.07279 A72 2.10968 0.00000 0.00004 -0.00001 0.00002 2.10970 A73 2.07304 -0.00000 -0.00002 -0.00000 -0.00002 2.07301 A74 2.10047 -0.00000 -0.00002 0.00002 -0.00000 2.10047 A75 2.09105 0.00001 -0.00003 0.00004 0.00002 2.09106 A76 2.09956 -0.00000 -0.00000 -0.00001 -0.00001 2.09955 A77 2.09257 -0.00001 0.00003 -0.00004 -0.00001 2.09256 A78 2.09064 0.00001 -0.00004 0.00004 -0.00000 2.09064 A79 2.10032 -0.00000 0.00003 -0.00001 0.00001 2.10034 A80 2.09222 -0.00001 0.00002 -0.00003 -0.00001 2.09220 A81 2.09250 -0.00001 0.00005 -0.00007 -0.00002 2.09248 A82 2.09444 0.00001 -0.00003 0.00003 0.00000 2.09445 A83 2.09624 0.00000 -0.00002 0.00003 0.00001 2.09626 A84 3.14121 -0.00000 -0.00048 0.00049 0.00001 3.14122 A85 3.14154 -0.00002 0.00049 -0.00094 -0.00045 3.14108 D1 0.00664 -0.00000 -0.00001 -0.00006 -0.00008 0.00656 D2 3.12381 0.00000 -0.00010 0.00011 0.00001 3.12381 D3 -0.00448 0.00000 0.00005 0.00002 0.00007 -0.00441 D4 3.13292 0.00000 0.00014 0.00005 0.00019 3.13310 D5 -2.80784 0.00000 0.00062 -0.00001 0.00061 -2.80723 D6 -0.72789 0.00001 0.00056 0.00004 0.00060 -0.72730 D7 1.39408 0.00001 0.00064 -0.00000 0.00064 1.39472 D8 3.10442 -0.00000 0.00034 -0.00016 0.00018 3.10461 D9 0.00056 -0.00000 -0.00006 -0.00005 -0.00011 0.00045 D10 -0.98681 -0.00000 -0.00029 -0.00004 -0.00033 -0.98714 D11 1.09863 -0.00000 -0.00029 -0.00002 -0.00031 1.09832 D12 -3.12410 -0.00000 -0.00030 -0.00003 -0.00033 -3.12443 D13 2.10814 -0.00000 0.00021 -0.00018 0.00003 2.10817 D14 -2.08961 -0.00000 0.00022 -0.00016 0.00005 -2.08956 D15 -0.02915 -0.00000 0.00021 -0.00017 0.00003 -0.02912 D16 -0.00578 0.00000 0.00010 0.00008 0.00019 -0.00559 D17 -3.14016 0.00000 -0.00015 0.00009 -0.00006 -3.14021 D18 -3.10461 0.00000 -0.00036 0.00021 -0.00014 -3.10475 D19 0.04420 0.00000 -0.00061 0.00022 -0.00039 0.04381 D20 -0.00679 0.00000 -0.00003 0.00009 0.00007 -0.00672 D21 -3.12263 -0.00000 0.00007 -0.00009 -0.00002 -3.12265 D22 0.00327 -0.00000 0.00007 -0.00008 -0.00002 0.00326 D23 -3.13433 -0.00000 -0.00002 -0.00009 -0.00011 -3.13445 D24 0.00487 -0.00000 0.00000 -0.00000 -0.00000 0.00487 D25 3.14150 0.00000 0.00003 0.00004 0.00007 3.14157 D26 0.00812 -0.00000 -0.00010 -0.00008 -0.00017 0.00794 D27 -3.14104 -0.00000 0.00016 -0.00008 0.00008 -3.14096 D28 -0.00821 0.00000 0.00006 0.00005 0.00011 -0.00811 D29 3.13845 0.00000 0.00003 0.00001 0.00004 3.13849 D30 -0.91951 -0.00000 -0.00006 0.00027 0.00021 -0.91930 D31 1.24716 0.00000 -0.00013 0.00034 0.00020 1.24736 D32 -2.98718 -0.00000 -0.00005 0.00026 0.00021 -2.98697 D33 -2.99003 0.00000 -0.00017 0.00033 0.00016 -2.98987 D34 -0.82336 0.00001 -0.00025 0.00040 0.00015 -0.82321 D35 1.22548 0.00000 -0.00017 0.00033 0.00016 1.22565 D36 1.17704 -0.00000 -0.00008 0.00027 0.00019 1.17723 D37 -2.93947 0.00000 -0.00016 0.00034 0.00018 -2.93929 D38 -0.89063 -0.00000 -0.00008 0.00027 0.00019 -0.89044 D39 1.16898 -0.00000 -0.00020 -0.00009 -0.00029 1.16868 D40 -0.91555 -0.00000 -0.00017 -0.00011 -0.00028 -0.91583 D41 -3.01651 -0.00000 -0.00015 -0.00011 -0.00026 -3.01677 D42 -3.06300 -0.00000 -0.00012 -0.00014 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0.00000 -0.00022 -0.00002 -0.00023 -3.11765 D61 1.06356 0.00000 -0.00027 0.00003 -0.00024 1.06331 D62 -1.02590 -0.00000 -0.00024 -0.00002 -0.00026 -1.02616 D63 1.92444 0.00000 0.00021 0.00002 0.00023 1.92467 D64 -1.24465 0.00000 0.00011 0.00022 0.00032 -1.24432 D65 -2.18043 0.00000 0.00022 0.00002 0.00024 -2.18019 D66 0.93366 0.00000 0.00012 0.00022 0.00034 0.93401 D67 -0.11371 0.00000 0.00024 -0.00000 0.00023 -0.11348 D68 3.00038 0.00000 0.00014 0.00020 0.00033 3.00072 D69 -0.00066 -0.00000 0.00014 -0.00007 0.00007 -0.00059 D70 -3.14146 -0.00000 0.00017 -0.00013 0.00004 -3.14142 D71 3.13603 -0.00000 -0.00001 0.00006 0.00004 3.13608 D72 -0.00476 -0.00000 0.00002 -0.00000 0.00002 -0.00475 D73 3.14071 0.00000 -0.00013 0.00007 -0.00005 3.14066 D74 0.00761 -0.00000 -0.00014 0.00006 -0.00008 0.00753 D75 0.00389 -0.00000 0.00002 -0.00005 -0.00003 0.00386 D76 -3.12921 -0.00000 0.00001 -0.00006 -0.00005 -3.12926 D77 -3.13867 0.00000 0.00001 -0.00002 -0.00002 -3.13869 D78 0.00299 0.00000 0.00003 -0.00003 -0.00000 0.00298 D79 0.00214 0.00000 -0.00002 0.00003 0.00001 0.00215 D80 -3.13938 0.00000 0.00000 0.00002 0.00002 -3.13936 D81 -0.00053 0.00000 -0.00005 0.00007 0.00002 -0.00051 D82 -3.14092 -0.00000 0.00000 -0.00001 -0.00001 -3.14093 D83 3.13239 0.00000 -0.00004 0.00008 0.00004 3.13243 D84 -0.00800 0.00000 0.00002 0.00000 0.00002 -0.00799 D85 0.00177 0.00000 -0.00008 0.00003 -0.00004 0.00173 D86 -3.13517 -0.00000 -0.00018 -0.00000 -0.00018 -3.13535 D87 3.13903 0.00000 0.00002 0.00004 0.00006 3.13909 D88 0.00209 -0.00000 -0.00008 0.00000 -0.00007 0.00202 D89 -3.04517 -0.00001 -0.00130 -0.00025 -0.00155 -3.04672 D90 0.09685 -0.00001 -0.00136 -0.00016 -0.00152 0.09533 D91 0.10092 -0.00001 -0.00140 -0.00025 -0.00165 0.09927 D92 -3.04024 -0.00001 -0.00146 -0.00017 -0.00163 -3.04187 D93 -3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14157 D94 0.00157 -0.00000 -0.00001 -0.00001 -0.00002 0.00154 D95 -0.00006 0.00000 -0.00004 0.00004 -0.00000 -0.00006 D96 -3.14009 0.00000 -0.00004 -0.00000 -0.00004 -3.14013 D97 3.14083 -0.00000 0.00006 -0.00008 -0.00002 3.14080 D98 -0.00234 -0.00000 0.00005 -0.00004 0.00001 -0.00233 D99 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13807 0.00000 -0.00001 0.00004 0.00003 3.13811 D101 -3.13663 0.00000 -0.00012 0.00004 -0.00008 -3.13671 D102 0.01230 -0.00000 -0.00024 0.00005 -0.00019 0.01211 D103 0.00453 -0.00000 -0.00006 -0.00004 -0.00010 0.00443 D104 -3.12972 -0.00000 -0.00018 -0.00004 -0.00022 -3.12994 D105 3.13756 -0.00000 0.00010 -0.00004 0.00006 3.13762 D106 -0.00206 -0.00000 0.00010 -0.00005 0.00005 -0.00201 D107 -0.00361 0.00000 0.00004 0.00004 0.00008 -0.00353 D108 3.13995 0.00000 0.00005 0.00003 0.00008 3.14003 D109 -0.00236 0.00000 0.00004 0.00001 0.00005 -0.00232 D110 -3.14041 0.00000 -0.00001 0.00001 -0.00000 -3.14041 D111 3.13201 0.00000 0.00015 0.00000 0.00016 3.13216 D112 -0.00604 0.00000 0.00010 0.00001 0.00011 -0.00593 D113 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D114 -3.13980 -0.00000 -0.00002 -0.00001 -0.00003 -3.13983 D115 3.14013 0.00000 -0.00000 0.00000 0.00000 3.14013 D116 -0.00021 -0.00000 -0.00002 -0.00000 -0.00002 -0.00023 D117 -0.00079 0.00000 0.00001 0.00003 0.00003 -0.00075 D118 -3.14096 0.00000 -0.00002 0.00003 0.00001 -3.14096 D119 3.13728 0.00000 0.00006 0.00003 0.00008 3.13736 D120 -0.00290 0.00000 0.00003 0.00002 0.00006 -0.00284 D121 0.00169 -0.00000 -0.00003 -0.00003 -0.00005 0.00164 D122 -3.14132 -0.00000 -0.00000 -0.00003 -0.00003 -3.14135 D123 -3.14115 -0.00000 -0.00001 -0.00002 -0.00003 -3.14118 D124 -0.00097 -0.00000 0.00001 -0.00002 -0.00001 -0.00098 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005593 0.000006 NO RMS Displacement 0.000924 0.000004 NO Predicted change in Energy=-4.756071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748913 -1.700942 2.572507 2 9 0 -3.565654 -1.109134 1.739359 3 9 0 -6.998799 -1.096903 -1.434484 4 8 0 -0.861713 0.277831 -1.256398 5 7 0 -2.125635 2.034702 0.722581 6 7 0 1.547923 -1.024420 0.236212 7 7 0 -1.822582 2.733563 -0.391240 8 7 0 -3.503596 3.734401 0.726180 9 7 0 8.642900 0.945627 -1.674204 10 6 0 -1.552215 -0.212853 -0.136924 11 6 0 -0.886001 -1.565078 0.264832 12 6 0 -1.426325 0.802709 1.021608 13 6 0 -3.028353 -0.455014 -0.474096 14 6 0 -0.802836 -2.517446 -0.929168 15 6 0 0.477283 -1.385064 0.875247 16 6 0 -3.962526 -0.887655 0.467260 17 6 0 -3.505086 -0.252337 -1.770703 18 6 0 2.648529 -0.969293 1.060667 19 6 0 -5.297806 -1.110428 0.176756 20 6 0 -4.836683 -0.462774 -2.113637 21 6 0 -3.129655 2.641937 1.372156 22 6 0 2.400800 -1.304178 2.368793 23 6 0 -5.712322 -0.888732 -1.127724 24 6 0 3.943407 -0.567398 0.493710 25 6 0 -2.678723 3.740964 -0.345583 26 6 0 5.123214 -0.598849 1.251608 27 6 0 4.008945 -0.139324 -0.839922 28 6 0 6.332162 -0.210491 0.699930 29 6 0 5.213089 0.250651 -1.403068 30 6 0 6.383949 0.218098 -0.634198 31 6 0 7.629318 0.619009 -1.207875 32 1 0 -1.530022 -2.009591 1.030025 33 1 0 -0.367978 1.032000 1.170605 34 1 0 -1.841248 0.404959 1.947728 35 1 0 -0.145231 -2.104958 -1.695732 36 1 0 -1.793116 -2.678720 -1.362750 37 1 0 -0.404841 -3.484102 -0.609920 38 1 0 -1.057101 1.232484 -1.319439 39 1 0 -2.796821 0.072776 -2.524435 40 1 0 -5.986431 -1.444765 0.943447 41 1 0 -5.194643 -0.302449 -3.124308 42 1 0 -3.543578 2.263496 2.296528 43 1 0 3.083582 -1.334807 3.205885 44 1 0 -2.698987 4.503221 -1.112402 45 1 0 5.104166 -0.935897 2.282715 46 1 0 3.097167 -0.116446 -1.426113 47 1 0 7.239238 -0.239471 1.294073 48 1 0 5.253517 0.581909 -2.435315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433945 0.000000 3 F 8.743448 4.675458 0.000000 4 O 4.601106 4.267262 6.291695 0.000000 5 N 5.063625 3.604330 6.181229 2.932653 0.000000 6 N 2.560151 5.330601 8.708785 3.119309 4.805187 7 N 5.921251 4.726951 6.523346 2.775317 1.349387 8 N 7.143928 4.948758 6.342429 4.781008 2.188096 9 N 9.346332 12.842245 15.776316 9.537200 11.085668 10 C 3.853651 2.894425 5.668375 1.403846 2.473673 11 C 2.831390 3.092354 6.361851 2.389779 3.834664 12 C 3.661314 2.957540 6.379136 2.404910 1.447846 13 C 5.010177 2.369799 4.135070 2.417310 2.906135 14 C 3.916163 4.091154 6.376773 2.814981 5.019972 15 C 1.747643 4.143448 7.830050 3.016959 4.300382 16 C 5.224095 1.350850 3.588783 3.734219 3.461145 17 C 6.249676 3.613628 3.610036 2.744633 3.653751 18 C 2.535648 6.252699 9.965590 4.387015 5.650746 19 C 6.530784 2.332826 2.343001 4.864166 4.500270 20 C 7.395397 4.108390 2.353319 4.133248 4.650946 21 C 5.945144 3.794136 6.068478 4.200221 1.341171 22 C 1.711038 6.002734 10.142009 5.127257 5.860611 23 C 7.489923 3.588442 1.338828 4.990574 4.983414 24 C 3.976319 7.630932 11.123407 5.183288 6.607313 25 C 7.062456 5.353231 6.576755 4.015520 2.087632 26 C 4.700414 8.717495 12.426035 6.548131 7.730542 27 C 4.971029 8.060259 11.065301 4.906199 6.693346 28 C 6.074590 9.992734 13.529817 7.471112 8.750756 29 C 6.288306 9.422855 12.286053 6.076634 7.845897 30 C 6.761604 10.314548 13.470991 7.272573 8.806470 31 C 8.186173 11.704703 14.730156 8.498021 10.044400 32 H 2.769127 2.336188 6.067480 3.302524 4.099461 33 H 3.268295 3.890124 7.435489 2.588994 2.072558 34 H 3.396190 2.304230 6.347856 3.352920 2.058622 35 H 4.379565 4.948819 6.932230 2.526666 5.187198 36 H 4.785835 3.902380 5.441178 3.101615 5.164835 37 H 3.826049 4.598948 7.061084 3.844321 5.932444 38 H 5.197492 4.596983 6.383028 0.976480 2.440320 39 H 6.457332 4.490875 4.495860 2.322629 3.852630 40 H 6.934287 2.570270 2.607767 5.836899 5.202039 41 H 8.350769 5.192263 2.596467 4.753955 5.447902 42 H 5.849651 3.418414 6.095185 4.874274 2.130778 43 H 2.446609 6.812779 11.101532 6.170731 6.682539 44 H 7.997388 6.354698 7.067779 4.609798 3.128815 45 H 4.431422 8.688558 12.661961 7.042029 7.970477 46 H 4.900397 7.443039 10.143465 3.982083 6.043342 47 H 6.774556 10.848977 14.522462 8.508697 9.653980 48 H 7.112042 9.902793 12.407228 6.235250 8.156886 6 7 8 9 10 6 N 0.000000 7 N 5.086889 0.000000 8 N 6.957319 2.253023 0.000000 9 N 7.607199 10.694346 12.691591 0.000000 10 C 3.226257 2.969703 4.487053 10.375244 0.000000 11 C 2.493415 4.448137 5.928669 10.043080 1.560053 12 C 3.577904 2.425150 3.605156 10.424832 1.545772 13 C 4.665948 3.409952 4.383802 11.816100 1.533398 14 C 3.018825 5.376090 7.008557 10.088107 2.549582 15 C 1.297960 4.884306 6.486796 8.866179 2.552926 16 C 5.516986 4.292971 4.651995 12.916794 2.574878 17 C 5.491514 3.694500 4.704094 12.207293 2.546468 18 C 1.376262 5.984146 7.751467 6.861408 4.433134 19 C 6.846528 5.213067 5.195520 14.212555 3.864387 20 C 6.826451 4.718901 5.240034 13.560083 3.841560 21 C 6.050809 2.196907 1.323099 12.278064 3.593809 22 C 2.313778 6.462050 7.933937 7.769894 4.805824 23 C 7.388497 5.365958 5.448742 14.482262 4.329547 24 C 2.452248 6.702694 8.603335 5.392062 5.543038 25 C 6.396242 1.322845 1.352455 11.737048 4.116457 26 C 3.740968 7.877055 9.668246 4.830525 6.829229 27 C 2.828089 6.516249 8.596319 4.831841 5.605901 28 C 4.875085 8.738303 10.597405 3.508937 7.928665 29 C 4.212658 7.529231 9.625529 3.510001 6.898355 30 C 5.068393 8.586835 10.581991 2.591095 7.963397 31 C 6.462941 9.719910 11.721263 1.162536 9.281136 32 H 3.327829 4.960150 6.081180 10.933184 2.142552 33 H 2.961863 2.729569 4.163241 9.449674 2.159099 34 H 4.056956 3.300532 3.916728 11.105317 2.193400 35 H 2.786887 5.284551 7.158378 9.302568 2.826579 36 H 4.056591 5.498864 6.958268 11.051848 2.764270 37 H 3.252577 6.381000 7.968326 10.129996 3.498752 38 H 3.781510 1.923733 4.053329 9.710725 1.931962 39 H 5.263251 3.546752 4.947073 11.504433 2.707551 40 H 7.579140 6.047929 5.747645 15.052688 4.727270 41 H 7.568126 5.296964 5.829413 13.969184 4.711663 42 H 6.401459 3.225970 2.152011 12.884632 4.002438 43 H 3.357610 7.318564 8.673910 7.740909 5.824411 44 H 7.099988 2.102345 2.149154 11.900022 4.950555 45 H 4.104007 8.282198 9.916050 5.632049 7.119330 46 H 2.447018 5.779052 7.939235 5.651965 4.825770 47 H 5.841771 9.684823 11.468332 3.490758 8.907195 48 H 4.842393 7.673267 9.829561 3.492779 7.227187 11 12 13 14 15 11 C 0.000000 12 C 2.543831 0.000000 13 C 2.523475 2.526953 0.000000 14 C 1.529561 3.900986 3.068166 0.000000 15 C 1.504512 2.903703 3.869781 2.485339 0.000000 16 C 3.156720 3.097894 1.394994 3.819669 4.486176 17 C 3.567394 3.637495 1.396260 3.625060 4.913592 18 C 3.671677 4.443641 5.903132 4.274125 2.218458 19 C 4.436044 4.400254 2.450223 4.838132 5.823655 20 C 4.741316 4.802265 2.440944 4.679376 6.166221 21 C 4.894807 2.531201 3.606940 6.109780 5.428965 22 C 3.911239 4.571736 6.186987 4.755193 2.436625 23 C 5.068533 5.084326 2.796252 5.176406 6.524526 24 C 4.936693 5.566856 7.039511 5.324857 3.581643 25 C 5.633874 3.474342 4.212480 6.559513 6.142227 26 C 6.165873 6.701770 8.333474 6.599612 4.726993 27 C 5.216681 5.821931 7.053868 5.368117 4.119018 28 C 7.357044 7.830974 9.437021 7.673604 5.974108 29 C 6.578577 7.089827 8.323601 6.639150 5.504012 30 C 7.539240 8.005238 9.437698 7.695459 6.303749 31 C 8.913460 9.327862 10.736755 9.000903 7.714098 32 H 1.094475 2.814224 2.631365 2.150617 2.107905 33 H 2.798855 1.093102 3.463214 4.146892 2.577576 34 H 2.761464 1.089984 2.830902 4.230281 3.119291 35 H 2.164260 4.180869 3.539365 1.090969 2.741479 36 H 2.170733 4.235570 2.694510 1.093004 3.440478 37 H 2.163182 4.699155 4.009568 1.093043 2.718423 38 H 3.219557 2.408637 2.729119 3.778749 3.744668 39 H 3.756835 3.871109 2.129803 3.637321 4.939928 40 H 5.146784 5.084468 3.426260 5.614890 6.464350 41 H 5.625379 5.710535 3.426326 5.386354 7.024189 42 H 5.084140 2.870902 3.915624 6.385466 5.612427 43 H 4.945746 5.447871 7.188327 5.796683 3.496740 44 H 6.481354 4.457293 5.009992 7.274526 6.979351 45 H 6.352151 6.874624 8.600531 6.907255 4.857033 46 H 4.563273 5.224764 6.208298 4.606711 3.710720 47 H 8.296752 8.732260 10.420956 8.649101 6.871087 48 H 7.042303 7.524583 8.573853 6.968063 6.135244 16 17 18 19 20 16 C 0.000000 17 C 2.370941 0.000000 18 C 6.638135 6.811583 0.000000 19 C 1.384555 2.782582 7.996590 0.000000 20 C 2.757844 1.391056 8.146236 2.424457 0.000000 21 C 3.737718 4.288978 6.820955 4.495565 4.970305 22 C 6.654415 7.288436 1.372848 8.006941 8.554607 23 C 2.367648 2.385437 8.642879 1.386593 1.385715 24 C 7.912461 7.791462 1.469582 9.262579 9.159650 25 C 4.871650 4.319756 7.248701 5.537909 5.045217 26 C 9.124105 9.148880 2.509533 10.488788 10.513940 27 C 8.112526 7.572305 2.480286 9.412348 8.942713 28 C 10.319558 10.142841 3.778235 11.676461 11.520542 29 C 9.433228 8.740408 3.759684 10.715750 10.100090 30 C 10.463529 9.965238 4.270342 11.784991 11.338205 31 C 11.808766 11.182619 5.698881 13.115590 12.545591 32 H 2.737246 3.851350 4.306210 3.966453 4.817598 33 H 4.135280 4.488013 3.621681 5.466346 5.743685 34 H 2.891791 4.126394 4.778445 4.168997 5.120574 35 H 4.553252 3.837506 4.085653 5.571744 4.988099 36 H 3.356068 2.997433 5.340721 4.136722 3.838951 37 H 4.534201 4.626364 4.293971 5.494933 5.570530 38 H 4.016065 2.898441 4.923862 5.070642 4.217806 39 H 3.351349 1.084182 6.602325 3.866696 2.148629 40 H 2.152514 3.865950 8.648835 1.083420 3.410569 41 H 3.841867 2.165493 8.914821 3.400073 1.084111 42 H 3.667627 4.782600 7.093691 4.353632 5.343615 43 H 7.572823 8.327588 2.219196 8.914798 9.580623 44 H 5.757900 4.868109 7.954028 6.318928 5.498484 45 H 9.246789 9.540266 2.743114 10.614450 10.879900 46 H 7.349754 6.612636 2.666964 8.604229 7.971111 47 H 11.250924 11.172893 4.654217 12.616832 12.549511 48 H 9.773434 8.823310 4.627535 11.000788 10.149235 21 22 23 24 25 21 C 0.000000 22 C 6.866663 0.000000 23 C 5.038372 8.844262 0.000000 24 C 7.816631 2.537404 9.796193 0.000000 25 C 2.088499 7.656556 5.590040 7.944747 0.000000 26 C 8.867192 3.026075 11.097481 1.402620 9.069466 27 C 7.974229 3.773442 9.754357 1.402182 7.747639 28 C 9.905262 4.408725 12.201226 2.424058 9.894601 29 C 9.111614 4.955139 10.988112 2.424678 8.693748 30 C 10.020435 5.215434 12.156825 2.800968 9.727584 31 C 11.247413 6.620317 13.426804 4.229526 10.804900 32 H 4.930780 4.212039 4.837750 5.685595 6.023345 33 H 3.203027 3.815694 6.126462 4.648043 3.869994 34 H 2.644872 4.592757 5.110504 6.043333 4.133953 35 H 6.391537 4.862498 5.726634 4.886175 6.512778 36 H 6.129882 5.779509 4.315028 6.388414 6.559822 37 H 6.991538 4.636424 5.930718 5.350927 7.579049 38 H 3.677869 5.656394 5.119315 5.615351 3.141738 39 H 4.679187 7.270141 3.372751 7.412806 4.268131 40 H 5.004607 8.508645 2.161956 9.978664 6.284450 41 H 5.757758 9.427003 2.144311 9.831796 5.513651 42 H 1.081209 6.933192 5.134734 8.204819 3.148275 43 H 7.601406 1.080671 9.815654 2.946881 8.460528 44 H 3.134148 8.476582 6.176859 8.509535 1.081415 45 H 9.023627 2.729694 11.341504 2.164184 9.452742 46 H 7.362900 4.036948 8.848308 2.145973 7.029086 47 H 10.762089 5.069429 13.192026 3.407436 10.811951 48 H 9.434942 5.897014 11.141014 3.408296 8.790166 26 27 28 29 30 26 C 0.000000 27 C 2.413971 0.000000 28 C 1.384458 2.788107 0.000000 29 C 2.788734 1.385344 2.426433 0.000000 30 C 2.411041 2.410542 1.402237 1.401118 0.000000 31 C 3.716556 3.717197 2.451613 2.451928 1.428559 32 H 6.804766 6.137977 8.072153 7.516528 8.388276 33 H 5.728824 4.956983 6.830607 6.195371 7.036211 34 H 7.070781 6.503229 8.290983 7.811230 8.622941 35 H 6.221872 4.674752 7.161341 5.860558 7.010965 36 H 7.680909 6.354982 8.738818 7.594061 8.705558 37 H 6.507639 5.542738 7.603909 6.792540 7.732693 38 H 6.939767 5.270353 7.794949 6.347148 7.541071 39 H 8.799803 7.014344 9.685819 8.089979 9.374467 40 H 11.146065 10.236803 12.382668 11.567620 12.580953 41 H 11.211363 9.484254 12.144977 10.563592 11.854763 42 H 9.186847 8.523583 10.305336 9.716881 10.551236 43 H 2.919064 4.319031 4.254077 5.318922 5.296241 44 H 9.633613 8.162342 10.347236 8.987202 10.054386 45 H 1.084963 3.403659 2.130585 3.873598 3.387909 46 H 3.392311 1.084197 3.872221 2.147655 3.397350 47 H 2.146745 3.872823 1.084728 3.408823 2.158499 48 H 3.873574 2.148119 3.408979 1.084850 2.157373 31 32 33 34 35 31 C 0.000000 32 H 9.788322 0.000000 33 H 8.353711 3.259046 0.000000 34 H 9.984751 2.601748 1.779782 0.000000 35 H 8.252370 3.058839 4.255116 4.738244 0.000000 36 H 9.984051 2.498465 4.713635 4.524451 1.776403 37 H 9.041060 2.475810 4.854565 4.871306 1.774379 38 H 8.708770 4.031710 2.591409 3.460356 3.480176 39 H 10.523121 4.309897 4.524678 4.585162 3.529901 40 H 13.938292 4.492895 6.144345 4.648936 6.443659 41 H 12.999068 5.796745 6.597251 6.121375 5.548552 42 H 11.824499 4.890573 3.587299 2.544356 6.824242 43 H 6.630414 5.145390 4.653752 5.372494 5.919815 44 H 11.034950 6.955084 4.763937 5.186122 7.108444 45 H 4.580212 6.836264 5.920623 7.081588 6.689612 46 H 4.596620 5.570232 4.479855 6.003549 3.813137 47 H 2.673742 8.950027 7.713730 9.126762 8.182259 48 H 2.674401 8.046170 6.693762 8.341346 6.075583 36 37 38 39 40 36 H 0.000000 37 H 1.772766 0.000000 38 H 3.980090 4.814047 0.000000 39 H 3.150820 4.694498 2.413206 0.000000 40 H 4.942174 6.142149 6.048686 4.950025 0.000000 41 H 4.507786 6.275927 4.767895 2.500038 4.298656 42 H 6.393742 7.164774 4.507856 5.347765 4.642150 43 H 6.816209 5.599011 6.649421 8.330485 9.348575 44 H 7.243173 8.325438 3.665566 4.651049 7.100165 45 H 7.993707 6.723826 7.459129 9.303317 11.182752 46 H 5.521244 4.926594 4.369089 5.998434 9.481086 47 H 9.725846 8.519670 8.821924 10.742485 13.285105 48 H 7.838184 7.202883 6.441454 8.066913 11.910494 41 42 43 44 45 41 H 0.000000 42 H 6.220575 0.000000 43 H 10.472158 7.595654 0.000000 44 H 5.776723 4.165394 9.282687 0.000000 45 H 11.649147 9.220617 2.257019 10.099507 0.000000 46 H 8.465965 7.976319 4.789571 7.418567 4.295923 47 H 13.195736 11.114804 4.703644 11.271760 2.453763 48 H 10.508132 10.129508 6.340785 8.964882 4.958412 46 47 48 46 H 0.000000 47 H 4.956945 0.000000 48 H 2.481136 4.304195 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757896 0.0625361 0.0596765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3029412003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000004 -0.000070 0.000011 Rot= 1.000000 -0.000032 -0.000003 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3393 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2419 767. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850170 A.U. after 7 cycles NFock= 7 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 -0.000015240 -0.000004489 -0.000035486 2 9 0.000001938 -0.000001042 -0.000003962 3 9 -0.000015035 -0.000001060 -0.000001482 4 8 0.000004327 0.000000153 -0.000010061 5 7 -0.000002047 0.000025032 0.000045139 6 7 0.000008471 0.000000260 0.000015974 7 7 0.000004109 0.000000413 -0.000009144 8 7 0.000028944 -0.000005541 -0.000000141 9 7 -0.000022149 -0.000012921 0.000009494 10 6 0.000001447 -0.000028421 0.000025805 11 6 -0.000001007 0.000021745 -0.000009217 12 6 -0.000001749 -0.000002412 -0.000021644 13 6 -0.000006410 0.000004648 -0.000037947 14 6 -0.000002923 -0.000004557 -0.000005996 15 6 0.000005679 -0.000002772 0.000027552 16 6 0.000002732 -0.000005754 0.000026504 17 6 0.000011342 0.000005370 0.000012590 18 6 -0.000014688 0.000002671 -0.000011059 19 6 -0.000012993 0.000001308 -0.000011298 20 6 -0.000021977 -0.000005547 0.000004490 21 6 -0.000008964 -0.000031361 -0.000024275 22 6 0.000011909 -0.000003192 0.000007579 23 6 0.000030987 0.000008453 0.000001304 24 6 0.000008169 -0.000004233 -0.000003525 25 6 -0.000018382 0.000002396 0.000010425 26 6 0.000007169 0.000010760 -0.000016344 27 6 -0.000003407 -0.000002265 -0.000000257 28 6 -0.000027088 -0.000007308 -0.000003077 29 6 0.000006948 -0.000003498 0.000016183 30 6 -0.000000283 -0.000004627 -0.000003872 31 6 0.000029294 0.000027539 -0.000017672 32 1 0.000006072 -0.000006966 0.000004494 33 1 0.000002086 -0.000000430 -0.000001628 34 1 -0.000002501 -0.000003020 0.000007962 35 1 -0.000002032 0.000003923 0.000001145 36 1 -0.000003989 0.000001396 -0.000004464 37 1 0.000000046 -0.000001385 -0.000005664 38 1 0.000003439 0.000013026 0.000000708 39 1 0.000002451 0.000002425 0.000003190 40 1 0.000003583 -0.000001774 0.000001973 41 1 0.000001117 0.000003651 0.000002143 42 1 -0.000003958 0.000008801 0.000010324 43 1 0.000003557 -0.000003726 -0.000003817 44 1 -0.000001606 0.000003079 0.000006225 45 1 0.000000586 -0.000003629 0.000007338 46 1 -0.000000785 0.000002457 -0.000002384 47 1 0.000003815 -0.000001159 0.000000349 48 1 -0.000001006 0.000003582 -0.000004473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045139 RMS 0.000012258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028274 RMS 0.000005885 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.93D-08 DEPred=-4.76D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.86D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00106 0.00325 0.00388 0.00476 0.00720 Eigenvalues --- 0.00820 0.01004 0.01293 0.01515 0.01692 Eigenvalues --- 0.01760 0.01803 0.01956 0.02003 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02172 0.02177 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02284 Eigenvalues --- 0.02408 0.02504 0.02562 0.02648 0.02885 Eigenvalues --- 0.03613 0.03901 0.04885 0.04992 0.05390 Eigenvalues --- 0.05626 0.05690 0.05701 0.05895 0.06020 Eigenvalues --- 0.06787 0.08120 0.08513 0.09373 0.12780 Eigenvalues --- 0.14662 0.15872 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16051 0.16079 0.16297 0.16447 0.17160 Eigenvalues --- 0.17822 0.18981 0.21030 0.21979 0.22336 Eigenvalues --- 0.22687 0.23432 0.23591 0.24029 0.24214 Eigenvalues --- 0.24387 0.24744 0.24831 0.24982 0.24999 Eigenvalues --- 0.25031 0.25278 0.25733 0.25926 0.26517 Eigenvalues --- 0.27528 0.27852 0.29179 0.29826 0.31340 Eigenvalues --- 0.31821 0.33329 0.33765 0.34426 0.34467 Eigenvalues --- 0.34507 0.34538 0.34776 0.35035 0.35147 Eigenvalues --- 0.35392 0.35406 0.35468 0.35484 0.35530 Eigenvalues --- 0.35614 0.35677 0.35861 0.35937 0.36110 Eigenvalues --- 0.36640 0.41298 0.41689 0.42382 0.42886 Eigenvalues --- 0.43029 0.43844 0.45363 0.46086 0.46490 Eigenvalues --- 0.46751 0.47356 0.47576 0.47654 0.47807 Eigenvalues --- 0.48125 0.48730 0.49630 0.49887 0.52692 Eigenvalues --- 0.53399 0.54851 0.56888 0.59614 0.61212 Eigenvalues --- 0.63124 0.65406 1.27928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.49139843D-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: 1.77275 -0.43741 -0.36772 0.03239 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095031 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30257 -0.00003 0.00011 -0.00008 0.00003 3.30260 R2 3.23339 0.00001 -0.00004 0.00002 -0.00001 3.23338 R3 2.55274 -0.00000 0.00003 -0.00001 0.00002 2.55276 R4 2.53002 0.00001 -0.00002 0.00002 0.00001 2.53003 R5 2.65289 0.00002 -0.00007 0.00005 -0.00002 2.65286 R6 1.84528 0.00001 -0.00003 0.00002 -0.00001 1.84528 R7 2.54997 0.00001 -0.00002 0.00001 -0.00001 2.54996 R8 2.73603 0.00000 -0.00001 0.00001 0.00001 2.73604 R9 2.53445 -0.00001 0.00001 -0.00001 -0.00001 2.53444 R10 2.45279 -0.00001 -0.00004 0.00001 -0.00003 2.45276 R11 2.60076 -0.00002 0.00005 -0.00003 0.00002 2.60078 R12 2.49981 0.00000 -0.00002 0.00001 -0.00001 2.49980 R13 2.50030 -0.00001 -0.00001 -0.00000 -0.00001 2.50029 R14 2.55577 -0.00002 0.00004 -0.00003 0.00000 2.55577 R15 2.19688 -0.00003 0.00000 -0.00001 -0.00001 2.19687 R16 2.94807 -0.00001 0.00002 -0.00004 -0.00002 2.94805 R17 2.92109 -0.00000 -0.00002 0.00000 -0.00002 2.92107 R18 2.89770 0.00000 -0.00001 0.00000 -0.00001 2.89769 R19 2.89045 0.00001 -0.00001 0.00001 -0.00000 2.89045 R20 2.84312 0.00000 -0.00002 0.00000 -0.00001 2.84310 R21 2.06826 0.00000 0.00001 0.00000 0.00001 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05977 0.00001 -0.00000 0.00001 0.00001 2.05978 R24 2.63616 0.00001 -0.00005 0.00002 -0.00003 2.63613 R25 2.63855 -0.00002 0.00004 -0.00003 0.00001 2.63856 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06548 0.00000 0.00001 0.00001 0.00001 2.06549 R28 2.06555 0.00000 0.00001 -0.00000 0.00001 2.06556 R29 2.61643 0.00000 0.00003 -0.00000 0.00003 2.61646 R30 2.62872 0.00001 -0.00003 0.00002 -0.00001 2.62870 R31 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04880 R32 2.59431 0.00000 -0.00002 0.00001 -0.00000 2.59430 R33 2.77711 0.00000 -0.00002 0.00001 -0.00001 2.77710 R34 2.62028 -0.00000 -0.00003 0.00000 -0.00003 2.62025 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61862 -0.00001 0.00003 -0.00002 0.00002 2.61864 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04319 0.00000 0.00000 0.00000 0.00001 2.04319 R39 2.04217 0.00000 -0.00000 0.00000 -0.00000 2.04217 R40 2.65057 -0.00001 -0.00000 -0.00000 -0.00001 2.65056 R41 2.64974 -0.00000 -0.00001 0.00000 -0.00001 2.64973 R42 2.04358 0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61625 -0.00001 0.00002 -0.00002 -0.00000 2.61625 R44 2.05028 0.00001 -0.00000 0.00001 0.00001 2.05030 R45 2.61792 0.00000 0.00001 0.00000 0.00001 2.61793 R46 2.04884 0.00000 0.00001 -0.00000 0.00001 2.04884 R47 2.64984 0.00000 -0.00002 0.00001 -0.00002 2.64983 R48 2.04984 0.00000 -0.00001 0.00001 0.00000 2.04984 R49 2.64773 -0.00001 -0.00000 -0.00001 -0.00001 2.64772 R50 2.05007 0.00000 -0.00001 0.00001 -0.00000 2.05007 R51 2.69958 0.00001 0.00001 0.00001 0.00002 2.69961 A1 1.56331 0.00000 -0.00002 0.00001 -0.00001 1.56330 A2 1.87002 0.00001 0.00005 0.00004 0.00009 1.87011 A3 2.09751 -0.00001 -0.00002 -0.00003 -0.00005 2.09746 A4 1.91073 -0.00000 0.00001 -0.00001 0.00000 1.91073 A5 2.27420 0.00001 0.00002 0.00003 0.00005 2.27425 A6 1.95610 0.00001 0.00004 -0.00001 0.00003 1.95613 A7 1.79319 -0.00000 0.00001 -0.00001 0.00000 1.79320 A8 1.79111 0.00001 0.00001 -0.00000 0.00000 1.79111 A9 1.87368 -0.00000 0.00003 -0.00001 0.00003 1.87371 A10 1.90495 -0.00000 0.00005 0.00001 0.00005 1.90500 A11 1.93195 0.00000 -0.00002 0.00001 -0.00001 1.93194 A12 1.91950 0.00001 -0.00005 0.00004 -0.00001 1.91949 A13 1.90799 -0.00000 -0.00003 0.00000 -0.00003 1.90796 A14 1.92512 -0.00001 0.00002 -0.00005 -0.00003 1.92509 A15 1.94108 -0.00001 0.00003 -0.00005 -0.00002 1.94106 A16 1.96897 0.00000 0.00001 0.00003 0.00004 1.96900 A17 1.85542 0.00001 -0.00003 0.00005 0.00002 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-3.14014 D97 3.14080 -0.00000 -0.00002 0.00001 -0.00000 3.14080 D98 -0.00233 -0.00000 0.00002 -0.00001 0.00000 -0.00232 D99 -0.00195 0.00000 -0.00000 0.00002 0.00002 -0.00193 D100 3.13811 0.00000 0.00003 -0.00001 0.00002 3.13813 D101 -3.13671 -0.00000 -0.00009 0.00000 -0.00008 -3.13679 D102 0.01211 -0.00000 -0.00020 0.00000 -0.00020 0.01191 D103 0.00443 -0.00000 -0.00010 -0.00000 -0.00011 0.00432 D104 -3.12994 -0.00000 -0.00022 -0.00000 -0.00022 -3.13016 D105 3.13762 -0.00000 0.00006 -0.00000 0.00006 3.13768 D106 -0.00201 -0.00000 0.00006 -0.00001 0.00006 -0.00195 D107 -0.00353 0.00000 0.00008 0.00000 0.00008 -0.00345 D108 3.14003 0.00000 0.00008 0.00000 0.00008 3.14011 D109 -0.00232 0.00000 0.00005 0.00001 0.00006 -0.00226 D110 -3.14041 -0.00000 -0.00000 -0.00001 -0.00001 -3.14042 D111 3.13216 0.00000 0.00017 0.00001 0.00017 3.13234 D112 -0.00593 0.00000 0.00011 -0.00001 0.00010 -0.00583 D113 0.00054 -0.00000 -0.00001 -0.00001 -0.00002 0.00052 D114 -3.13983 -0.00000 -0.00003 0.00000 -0.00003 -3.13985 D115 3.14013 -0.00000 -0.00000 -0.00001 -0.00001 3.14012 D116 -0.00023 0.00000 -0.00002 0.00000 -0.00002 -0.00025 D117 -0.00075 -0.00000 0.00002 -0.00002 0.00001 -0.00075 D118 -3.14096 -0.00000 -0.00001 -0.00002 -0.00003 -3.14099 D119 3.13736 0.00000 0.00008 0.00000 0.00008 3.13744 D120 -0.00284 -0.00000 0.00005 -0.00001 0.00004 -0.00280 D121 0.00164 0.00000 -0.00005 0.00002 -0.00003 0.00161 D122 -3.14135 0.00000 -0.00001 0.00002 0.00001 -3.14134 D123 -3.14118 -0.00000 -0.00003 0.00000 -0.00002 -3.14120 D124 -0.00098 0.00000 0.00000 0.00001 0.00002 -0.00096 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.006038 0.000006 NO RMS Displacement 0.000950 0.000004 NO Predicted change in Energy=-3.608792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748865 -1.702145 2.572092 2 9 0 -3.565371 -1.109817 1.739293 3 9 0 -6.999058 -1.096626 -1.433981 4 8 0 -0.861890 0.277704 -1.256606 5 7 0 -2.125235 2.034644 0.722550 6 7 0 1.547800 -1.024441 0.236123 7 7 0 -1.821707 2.733632 -0.391058 8 7 0 -3.502672 3.734756 0.726166 9 7 0 8.642685 0.946123 -1.674038 10 6 0 -1.552252 -0.212986 -0.137063 11 6 0 -0.886105 -1.565276 0.264551 12 6 0 -1.426205 0.802476 1.021527 13 6 0 -3.028440 -0.455055 -0.474053 14 6 0 -0.803043 -2.517521 -0.929553 15 6 0 0.477191 -1.385443 0.874976 16 6 0 -3.962454 -0.887962 0.467315 17 6 0 -3.505395 -0.251965 -1.770520 18 6 0 2.648413 -0.969554 1.060599 19 6 0 -5.297799 -1.110646 0.176975 20 6 0 -4.837045 -0.462297 -2.113286 21 6 0 -3.129317 2.641975 1.371933 22 6 0 2.400693 -1.305073 2.368562 23 6 0 -5.712528 -0.888557 -1.127353 24 6 0 3.943248 -0.567373 0.493760 25 6 0 -2.677565 3.741267 -0.345421 26 6 0 5.122770 -0.597129 1.252164 27 6 0 4.009048 -0.140713 -0.840304 28 6 0 6.331680 -0.208613 0.700517 29 6 0 5.213159 0.249429 -1.403414 30 6 0 6.383741 0.218499 -0.634064 31 6 0 7.629082 0.619603 -1.207697 32 1 0 -1.530131 -2.009848 1.029712 33 1 0 -0.367822 1.031557 1.170607 34 1 0 -1.841256 0.404730 1.947597 35 1 0 -0.145564 -2.104905 -1.696158 36 1 0 -1.793367 -2.678821 -1.363038 37 1 0 -0.404931 -3.484191 -0.610479 38 1 0 -1.056729 1.232489 -1.319322 39 1 0 -2.797254 0.073404 -2.524257 40 1 0 -5.986267 -1.445202 0.943708 41 1 0 -5.195179 -0.301649 -3.123842 42 1 0 -3.543618 2.263430 2.296096 43 1 0 3.083487 -1.336176 3.205623 44 1 0 -2.697402 4.503725 -1.112051 45 1 0 5.103554 -0.932861 2.283704 46 1 0 3.097485 -0.119070 -1.426882 47 1 0 7.238524 -0.236275 1.295079 48 1 0 5.253773 0.579562 -2.436013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433626 0.000000 3 F 8.743317 4.675473 0.000000 4 O 4.601442 4.267252 6.291667 0.000000 5 N 5.064075 3.604913 6.181394 2.932564 0.000000 6 N 2.560143 5.330228 8.708803 3.119364 4.804768 7 N 5.921504 4.727670 6.524073 2.775248 1.349383 8 N 7.144431 4.949773 6.342965 4.780828 2.188087 9 N 9.346408 12.841899 15.776393 9.537190 11.084972 10 C 3.853863 2.894421 5.668378 1.403834 2.473678 11 C 2.831361 3.092050 6.361827 2.389786 3.834662 12 C 3.661736 2.957717 6.379091 2.404938 1.447849 13 C 5.010217 2.369791 4.135080 2.417284 2.906242 14 C 3.915964 4.090823 6.376833 2.814909 5.019945 15 C 1.747659 4.143106 7.830007 3.017091 4.300331 16 C 5.223937 1.350860 3.588793 3.734190 3.461524 17 C 6.249802 3.613626 3.610041 2.744590 3.653604 18 C 2.535662 6.252313 9.965580 4.387177 5.650416 19 C 6.530590 2.332840 2.343002 4.864150 4.500629 20 C 7.395430 4.108382 2.353323 4.133202 4.650870 21 C 5.945759 3.794871 6.068377 4.200026 1.341168 22 C 1.711030 6.002335 10.141898 5.127521 5.860639 23 C 7.489822 3.588440 1.338833 4.990547 4.983565 24 C 3.976337 7.630529 11.123415 5.183367 6.606763 25 C 7.062793 5.354181 6.577650 4.015371 2.087629 26 C 4.700459 8.716877 12.425925 6.547933 7.729185 27 C 4.971047 8.060106 11.065470 4.906569 6.693588 28 C 6.074640 9.992140 13.529717 7.470897 8.749406 29 C 6.288339 9.422672 12.286214 6.076889 7.845937 30 C 6.761667 10.314169 13.471033 7.272567 8.805762 31 C 8.186251 11.704334 14.730212 8.497994 10.043649 32 H 2.769014 2.335758 6.067366 3.302528 4.099563 33 H 3.268681 3.890142 7.435478 2.589162 2.072544 34 H 3.396711 2.304304 6.347603 3.352940 2.058642 35 H 4.379518 4.948495 6.932225 2.526490 5.187013 36 H 4.785613 3.902081 5.441286 3.101616 5.164937 37 H 3.825663 4.598637 7.061242 3.844235 5.932449 38 H 5.197629 4.597261 6.383510 0.976478 2.440164 39 H 6.457578 4.490866 4.495868 2.322565 3.852249 40 H 6.933950 2.570248 2.607807 5.836868 5.202482 41 H 8.350851 5.192253 2.596459 4.753904 5.447711 42 H 5.850417 3.418962 6.094549 4.874061 2.130776 43 H 2.446580 6.812392 11.101398 6.171070 6.682729 44 H 7.997655 6.355737 7.069075 4.609691 3.128817 45 H 4.431510 8.687806 12.661802 7.041718 7.968605 46 H 4.900402 7.443111 10.143759 3.982848 6.044447 47 H 6.774600 10.848251 14.522284 8.508348 9.652194 48 H 7.112067 9.902752 12.407480 6.235660 8.157422 6 7 8 9 10 6 N 0.000000 7 N 5.086260 0.000000 8 N 6.956821 2.253016 0.000000 9 N 7.607183 10.693210 12.690435 0.000000 10 C 3.226151 2.969793 4.487089 10.375094 0.000000 11 C 2.493432 4.448121 5.928730 10.043062 1.560043 12 C 3.577596 2.425114 3.605165 10.424455 1.545763 13 C 4.665890 3.410398 4.384054 11.816024 1.533392 14 C 3.019031 5.376082 7.008593 10.088254 2.549557 15 C 1.297944 4.884112 6.486747 8.866169 2.552943 16 C 5.516791 4.293663 4.652733 12.916609 2.574867 17 C 5.491640 3.694795 4.703976 12.207398 2.546462 18 C 1.376271 5.983549 7.751014 6.861440 4.433100 19 C 6.846397 5.213861 5.196346 14.212447 3.864393 20 C 6.826564 4.719353 5.240066 13.560226 3.841546 21 C 6.050462 2.196903 1.323095 12.277373 3.593745 22 C 2.313758 6.461834 7.933918 7.770004 4.805891 23 C 7.388498 5.366644 5.449222 14.482302 4.329546 24 C 2.452236 6.701809 8.602561 5.392099 5.542928 25 C 6.395614 1.322840 1.352457 11.735677 4.116535 26 C 3.741035 7.875272 9.666445 4.830537 6.828868 27 C 2.827969 6.516240 8.596454 4.831865 5.606053 28 C 4.875115 8.736479 10.595532 3.508942 7.928301 29 C 4.212562 7.528975 9.625399 3.510024 6.898424 30 C 5.068377 8.585704 10.580900 2.591102 7.963239 31 C 6.462932 9.718715 11.720066 1.162532 9.280967 32 H 3.327833 4.960263 6.081409 10.933171 2.142562 33 H 2.961418 2.729402 4.163183 9.449262 2.159111 34 H 4.056769 3.300526 3.916793 11.105061 2.193378 35 H 2.787219 5.284333 7.158174 9.302827 2.826465 36 H 4.056808 5.499109 6.958482 11.052065 2.764326 37 H 3.252732 6.380965 7.968426 10.130064 3.498750 38 H 3.781099 1.923615 4.053146 9.710122 1.932013 39 H 5.263502 3.546694 4.946550 11.504639 2.707534 40 H 7.578911 6.048786 5.748699 15.052484 4.727252 41 H 7.568326 5.297296 5.829211 13.969443 4.711647 42 H 6.401260 3.225967 2.152012 12.884225 4.002305 43 H 3.357595 7.318496 8.674074 7.741102 5.824534 44 H 7.099291 2.102357 2.149142 11.898317 4.950690 45 H 4.104188 8.279901 9.913611 5.632029 7.118854 46 H 2.446795 5.780077 7.940381 5.651988 4.826231 47 H 5.841826 9.682520 11.465864 3.490758 8.906701 48 H 4.842248 7.673609 9.830053 3.492807 7.227398 11 12 13 14 15 11 C 0.000000 12 C 2.543810 0.000000 13 C 2.523436 2.526915 0.000000 14 C 1.529560 3.900952 3.068166 0.000000 15 C 1.504505 2.903684 3.869748 2.485342 0.000000 16 C 3.156548 3.097950 1.394978 3.819501 4.485992 17 C 3.567489 3.637362 1.396266 3.625283 4.913696 18 C 3.671702 4.443437 5.903095 4.274278 2.218473 19 C 4.435922 4.400289 2.450230 4.838030 5.823507 20 C 4.741371 4.802138 2.440940 4.679567 6.166280 21 C 4.894819 2.531231 3.606860 6.109729 5.428992 22 C 3.911215 4.571806 6.186960 4.755156 2.436620 23 C 5.068502 5.084274 2.796257 5.176456 6.524480 24 C 4.936699 5.566512 7.039440 5.325052 3.581636 25 C 5.633897 3.474326 4.212930 6.559534 6.142069 26 C 6.165977 6.700833 8.333201 6.600231 4.727062 27 C 5.216570 5.822199 7.054020 5.367811 4.118926 28 C 7.357107 7.830079 9.436748 7.674142 5.974145 29 C 6.578471 7.089947 8.323699 6.638918 5.503931 30 C 7.539232 8.004827 9.437607 7.695647 6.303742 31 C 8.913451 9.327438 10.736662 9.001091 7.714096 32 H 1.094480 2.814256 2.631278 2.150607 2.107882 33 H 2.798766 1.093104 3.463208 4.146811 2.577466 34 H 2.761500 1.089989 2.830728 4.230299 3.119364 35 H 2.164250 4.180755 3.539282 1.090969 2.741565 36 H 2.170750 4.235610 2.694594 1.093010 3.440490 37 H 2.163202 4.699145 4.009623 1.093046 2.718356 38 H 3.219511 2.408526 2.729456 3.778737 3.744518 39 H 3.757022 3.870905 2.129801 3.637699 4.940142 40 H 5.146584 5.084514 3.426248 5.614694 6.464100 41 H 5.625485 5.710371 3.426320 5.386637 7.024310 42 H 5.084147 2.870950 3.915265 6.385379 5.612555 43 H 4.945711 5.448067 7.188327 5.796583 3.496731 44 H 6.481404 4.457279 5.010601 7.274600 6.979156 45 H 6.352396 6.873299 8.600166 6.908260 4.857219 46 H 4.563052 5.225679 6.208682 4.605868 3.710551 47 H 8.296856 8.731057 10.420569 8.649848 6.871149 48 H 7.042121 7.525050 8.574076 6.967522 6.135114 16 17 18 19 20 16 C 0.000000 17 C 2.370928 0.000000 18 C 6.637937 6.811719 0.000000 19 C 1.384569 2.782585 7.996436 0.000000 20 C 2.757825 1.391050 8.146345 2.424447 0.000000 21 C 3.738035 4.288512 6.820721 4.495821 4.969869 22 C 6.654199 7.288546 1.372846 8.006724 8.554653 23 C 2.367641 2.385445 8.642860 1.386577 1.385724 24 C 7.912244 7.791581 1.469576 9.262422 9.159765 25 C 4.872498 4.319967 7.248087 5.538915 5.045657 26 C 9.123699 9.148824 2.509550 10.488470 10.513913 27 C 8.112527 7.572617 2.480269 9.412387 8.943001 28 C 10.319162 10.142778 3.778247 11.676153 11.520516 29 C 9.433195 8.740672 3.759681 10.715767 10.100350 30 C 10.463319 9.965333 4.270366 11.784854 11.338325 31 C 11.808562 11.182709 5.698917 13.115461 12.545714 32 H 2.736991 3.851379 4.306204 3.966239 4.817575 33 H 4.135281 4.487986 3.621356 5.466352 5.743649 34 H 2.891672 4.126136 4.778342 4.168831 5.120279 35 H 4.553045 3.837627 4.085956 5.571598 4.988201 36 H 3.355936 2.997784 5.340882 4.136648 3.839248 37 H 4.534095 4.626646 4.294044 5.494903 5.570808 38 H 4.016419 2.898818 4.923524 5.071081 4.218231 39 H 3.351330 1.084181 6.602594 3.866698 2.148633 40 H 2.152507 3.865950 8.648561 1.083418 3.410575 41 H 3.841846 2.165483 8.915019 3.400059 1.084109 42 H 3.667579 4.781845 7.093652 4.353414 5.342770 43 H 7.572617 8.327718 2.219196 8.914569 9.580673 44 H 5.758910 4.868575 7.953297 6.320191 5.499265 45 H 9.246285 9.540144 2.743182 10.614050 10.879819 46 H 7.349960 6.613151 2.666937 8.604439 7.971557 47 H 11.250413 11.172732 4.654224 12.616421 12.549399 48 H 9.773525 8.823681 4.627521 11.000917 10.149593 21 22 23 24 25 21 C 0.000000 22 C 6.866838 0.000000 23 C 5.038261 8.844165 0.000000 24 C 7.816155 2.537432 9.796182 0.000000 25 C 2.088499 7.656367 5.590858 7.943789 0.000000 26 C 8.865838 3.026092 11.097330 1.402617 9.067480 27 C 7.974560 3.773508 9.754523 1.402175 7.747611 28 C 9.903894 4.408771 12.201082 2.424060 9.892525 29 C 9.111736 4.955224 10.988260 2.424687 8.693435 30 C 10.019757 5.215526 12.156835 2.800998 9.726277 31 C 11.246671 6.620428 13.426822 4.229567 10.803484 32 H 4.930920 4.211959 4.837631 5.685583 6.023531 33 H 3.203097 3.815706 6.126446 4.647583 3.869856 34 H 2.644949 4.592904 5.110250 6.043105 4.133984 35 H 6.391309 4.862623 5.726616 4.886526 6.512545 36 H 6.129903 5.779461 4.315138 6.388636 6.560098 37 H 6.991577 4.636245 5.930857 5.351060 7.579074 38 H 3.677652 5.656277 5.119781 5.614850 3.141586 39 H 4.678474 7.270387 3.372763 7.413056 4.267888 40 H 5.005054 8.508287 2.161962 9.978392 6.285605 41 H 5.757144 9.427122 2.144313 9.832014 5.513907 42 H 1.081212 6.933563 5.134121 8.204574 3.148280 43 H 7.601779 1.080670 9.815546 2.946938 8.460501 44 H 3.134141 8.476283 6.178020 8.508402 1.081414 45 H 9.021692 2.729689 11.341292 2.164206 9.450163 46 H 7.364088 4.037019 8.848625 2.145964 7.030147 47 H 10.760221 5.069448 13.191793 3.407430 10.809297 48 H 9.435581 5.897106 11.141262 3.408300 8.790511 26 27 28 29 30 26 C 0.000000 27 C 2.413942 0.000000 28 C 1.384458 2.788075 0.000000 29 C 2.788714 1.385347 2.426401 0.000000 30 C 2.411048 2.410546 1.402228 1.401113 0.000000 31 C 3.716578 3.717217 2.451627 2.451942 1.428571 32 H 6.804877 6.137844 8.072230 7.516408 8.388268 33 H 5.727641 4.957315 6.829520 6.195535 7.035730 34 H 7.070008 6.503535 8.290253 7.811413 8.622658 35 H 6.222647 4.674541 7.162030 5.860418 7.011282 36 H 7.681516 6.354783 8.739370 7.593925 8.705801 37 H 6.508460 5.542100 7.604608 6.792025 7.732822 38 H 6.938750 5.270412 7.793915 6.347044 7.540447 39 H 8.799872 7.014791 9.685874 8.090364 9.374676 40 H 11.145631 10.236734 12.382250 11.567536 12.580714 41 H 11.211459 9.484632 12.145075 10.563950 11.854996 42 H 9.185798 8.524065 10.304291 9.717187 10.550832 43 H 2.919052 4.319181 4.254141 5.319104 5.296403 44 H 9.631372 8.162177 10.344847 8.986707 10.052800 45 H 1.084969 3.403655 2.130565 3.873585 3.387902 46 H 3.392287 1.084200 3.872192 2.147654 3.397351 47 H 2.146735 3.872791 1.084728 3.408794 2.158488 48 H 3.873553 2.148121 3.408948 1.084849 2.157362 31 32 33 34 35 31 C 0.000000 32 H 9.788319 0.000000 33 H 8.353234 3.258981 0.000000 34 H 9.984456 2.601826 1.779785 0.000000 35 H 8.252676 3.058828 4.255012 4.738205 0.000000 36 H 9.984302 2.498414 4.713644 4.524477 1.776402 37 H 9.041193 2.475881 4.854443 4.871395 1.774373 38 H 8.708122 4.031727 2.591276 3.460264 3.480003 39 H 10.523314 4.310016 4.524623 4.584886 3.530189 40 H 13.938066 4.492591 6.144326 4.648780 6.443439 41 H 12.999307 5.796769 6.597204 6.121050 5.548749 42 H 11.824042 4.890682 3.587467 2.544456 6.824018 43 H 6.630603 5.145279 4.653922 5.372754 5.919896 44 H 11.033214 6.955308 4.763761 5.186154 7.108238 45 H 4.580209 6.836532 5.918942 7.080431 6.690757 46 H 4.596635 5.569985 4.480987 6.004385 3.812272 47 H 2.673753 8.950156 7.712289 9.125737 8.183155 48 H 2.674407 8.045971 6.694351 8.341825 6.075079 36 37 38 39 40 36 H 0.000000 37 H 1.772772 0.000000 38 H 3.980313 4.813976 0.000000 39 H 3.151343 4.694916 2.413457 0.000000 40 H 4.941994 6.142010 6.049106 4.950025 0.000000 41 H 4.508181 6.276308 4.768295 2.500042 4.298662 42 H 6.393630 7.164823 4.507628 5.346876 4.642138 43 H 6.816089 5.598720 6.649403 8.330760 9.348187 44 H 7.243566 8.325491 3.665482 4.651025 7.101585 45 H 7.994663 6.725250 7.457856 9.303323 11.182228 46 H 5.520583 4.925188 4.369871 5.999102 9.481185 47 H 9.726597 8.520711 8.820634 10.742443 13.284580 48 H 7.837763 7.201916 6.441719 8.067405 11.910528 41 42 43 44 45 41 H 0.000000 42 H 6.219567 0.000000 43 H 10.472282 7.596245 0.000000 44 H 5.777353 4.165390 9.282534 0.000000 45 H 11.649201 9.219003 2.256827 10.096659 0.000000 46 H 8.466479 7.977539 4.789744 7.419573 4.295931 47 H 13.195761 11.113288 4.703646 11.268740 2.453713 48 H 10.508579 10.130270 6.340998 8.965105 4.958398 46 47 48 46 H 0.000000 47 H 4.956916 0.000000 48 H 2.481131 4.304170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757670 0.0625403 0.0596776 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3003561650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000023 -0.000102 0.000007 Rot= 1.000000 -0.000037 -0.000004 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3394 3213. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3489 3061. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850174 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019123 0.000004584 -0.000037737 2 9 -0.000002637 0.000000832 -0.000007979 3 9 -0.000011830 -0.000000747 0.000000285 4 8 0.000017531 -0.000002802 -0.000011500 5 7 -0.000005030 0.000009717 0.000035474 6 7 0.000017788 0.000007509 0.000006264 7 7 0.000009414 0.000005985 -0.000010858 8 7 0.000007806 -0.000018596 -0.000016986 9 7 -0.000015410 -0.000000052 0.000007555 10 6 -0.000003343 -0.000028836 0.000029215 11 6 -0.000002586 0.000011704 -0.000008286 12 6 -0.000006078 -0.000002771 -0.000017000 13 6 -0.000007312 0.000010243 -0.000049847 14 6 -0.000001015 -0.000008491 -0.000011251 15 6 0.000002055 -0.000011285 0.000040235 16 6 -0.000008766 -0.000010591 0.000036986 17 6 0.000012288 0.000005623 0.000016011 18 6 -0.000026603 0.000000055 -0.000014312 19 6 0.000001701 0.000001484 0.000001651 20 6 -0.000025506 -0.000005638 0.000006307 21 6 0.000009190 -0.000019255 -0.000002484 22 6 0.000018643 -0.000007392 0.000011598 23 6 0.000027324 0.000010713 -0.000012369 24 6 0.000009722 -0.000000960 -0.000000708 25 6 -0.000014343 0.000015252 0.000020552 26 6 0.000012103 0.000006582 -0.000008773 27 6 -0.000004197 0.000000887 -0.000011702 28 6 -0.000022151 -0.000007746 0.000006596 29 6 0.000003892 -0.000002020 0.000013613 30 6 0.000001883 0.000006240 -0.000008379 31 6 0.000016555 0.000002481 -0.000013437 32 1 0.000009412 -0.000004026 0.000000686 33 1 0.000000234 0.000000302 -0.000001515 34 1 -0.000001561 -0.000002351 0.000005205 35 1 -0.000001489 0.000003764 0.000000357 36 1 -0.000001209 0.000003406 -0.000002080 37 1 -0.000002153 0.000000757 -0.000004333 38 1 -0.000004081 0.000013432 0.000001732 39 1 0.000002844 0.000001192 0.000002389 40 1 0.000000765 -0.000002464 0.000001091 41 1 0.000000219 0.000003549 0.000000603 42 1 -0.000002027 0.000010763 0.000009742 43 1 0.000003893 -0.000004243 -0.000004297 44 1 -0.000000303 0.000001265 0.000004112 45 1 0.000000486 -0.000003113 0.000003129 46 1 0.000001834 0.000002193 -0.000000927 47 1 0.000003633 -0.000001013 0.000000688 48 1 -0.000002464 0.000003876 -0.000005316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049847 RMS 0.000012232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031695 RMS 0.000005694 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= -3.81D-08 DEPred=-3.61D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.03D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00300 0.00372 0.00479 0.00734 Eigenvalues --- 0.00813 0.01000 0.01294 0.01516 0.01721 Eigenvalues --- 0.01744 0.01800 0.01992 0.02008 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02174 0.02178 Eigenvalues --- 0.02181 0.02183 0.02199 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02286 Eigenvalues --- 0.02417 0.02510 0.02569 0.02657 0.02883 Eigenvalues --- 0.03877 0.04630 0.04915 0.04956 0.05513 Eigenvalues --- 0.05626 0.05705 0.05864 0.05976 0.06072 Eigenvalues --- 0.06788 0.08107 0.08537 0.09377 0.12777 Eigenvalues --- 0.14636 0.15935 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16043 0.16080 0.16240 0.16624 0.17190 Eigenvalues --- 0.17847 0.18972 0.20567 0.21986 0.22357 Eigenvalues --- 0.22693 0.23376 0.23641 0.24069 0.24138 Eigenvalues --- 0.24388 0.24688 0.24801 0.24997 0.25005 Eigenvalues --- 0.25099 0.25308 0.25778 0.25875 0.26637 Eigenvalues --- 0.27044 0.27861 0.29090 0.29699 0.31350 Eigenvalues --- 0.31868 0.33308 0.33620 0.34436 0.34471 Eigenvalues --- 0.34508 0.34642 0.34782 0.34911 0.35115 Eigenvalues --- 0.35389 0.35406 0.35447 0.35485 0.35512 Eigenvalues --- 0.35564 0.35631 0.35860 0.35942 0.36215 Eigenvalues --- 0.36379 0.41220 0.41689 0.42387 0.42906 Eigenvalues --- 0.43034 0.43640 0.45387 0.45753 0.46506 Eigenvalues --- 0.46751 0.47254 0.47590 0.47653 0.47763 Eigenvalues --- 0.48315 0.48700 0.49518 0.51347 0.52558 Eigenvalues --- 0.53363 0.55517 0.56898 0.59801 0.61653 Eigenvalues --- 0.63627 0.65694 1.26921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.23344433D-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: 1.50517 -0.23072 -0.27445 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076032 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30260 -0.00003 0.00004 -0.00008 -0.00004 3.30255 R2 3.23338 0.00001 -0.00002 0.00002 0.00000 3.23338 R3 2.55276 -0.00001 0.00002 -0.00002 -0.00000 2.55275 R4 2.53003 0.00001 0.00000 0.00002 0.00002 2.53005 R5 2.65286 0.00002 -0.00003 0.00005 0.00002 2.65288 R6 1.84528 0.00001 -0.00001 0.00001 0.00000 1.84528 R7 2.54996 0.00002 -0.00001 0.00003 0.00002 2.54998 R8 2.73604 0.00000 0.00000 0.00000 0.00000 2.73604 R9 2.53444 -0.00001 -0.00000 -0.00002 -0.00002 2.53442 R10 2.45276 0.00001 -0.00003 0.00002 -0.00001 2.45275 R11 2.60078 -0.00002 0.00002 -0.00003 -0.00001 2.60077 R12 2.49980 0.00001 -0.00001 0.00001 0.00000 2.49981 R13 2.50029 -0.00000 -0.00001 0.00001 0.00000 2.50029 R14 2.55577 -0.00002 0.00001 -0.00002 -0.00001 2.55576 R15 2.19687 -0.00002 -0.00000 -0.00001 -0.00001 2.19686 R16 2.94805 -0.00000 -0.00001 -0.00003 -0.00003 2.94802 R17 2.92107 0.00000 -0.00001 -0.00001 -0.00002 2.92105 R18 2.89769 0.00001 -0.00001 0.00001 0.00000 2.89769 R19 2.89045 0.00001 -0.00000 0.00001 0.00001 2.89046 R20 2.84310 0.00000 -0.00001 0.00001 -0.00000 2.84310 R21 2.06827 -0.00000 0.00001 -0.00000 0.00000 2.06827 R22 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05978 0.00000 0.00000 0.00001 0.00001 2.05979 R24 2.63613 0.00002 -0.00003 0.00004 0.00001 2.63613 R25 2.63856 -0.00002 0.00001 -0.00003 -0.00001 2.63854 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00001 -0.00000 0.00001 2.06550 R28 2.06556 -0.00000 0.00001 -0.00000 0.00000 2.06556 R29 2.61646 -0.00001 0.00002 -0.00001 0.00001 2.61647 R30 2.62870 0.00001 -0.00001 0.00002 0.00001 2.62871 R31 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04881 R32 2.59430 0.00001 -0.00001 0.00001 0.00001 2.59431 R33 2.77710 0.00001 -0.00001 0.00001 0.00000 2.77710 R34 2.62025 0.00001 -0.00002 0.00001 -0.00002 2.62024 R35 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61864 -0.00001 0.00002 -0.00002 -0.00001 2.61863 R37 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04319 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04217 0.00000 -0.00000 -0.00000 -0.00000 2.04217 R40 2.65056 -0.00000 -0.00001 0.00001 0.00000 2.65056 R41 2.64973 0.00001 -0.00001 0.00000 -0.00001 2.64972 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61625 -0.00001 0.00000 -0.00001 -0.00001 2.61624 R44 2.05030 0.00001 0.00001 0.00000 0.00001 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00001 2.61793 R46 2.04884 -0.00000 0.00000 -0.00000 0.00000 2.04884 R47 2.64983 0.00001 -0.00002 0.00001 -0.00001 2.64982 R48 2.04984 0.00000 -0.00000 0.00001 0.00000 2.04984 R49 2.64772 -0.00000 -0.00001 -0.00000 -0.00001 2.64771 R50 2.05007 0.00000 -0.00000 0.00001 0.00000 2.05007 R51 2.69961 0.00000 0.00002 -0.00000 0.00002 2.69962 A1 1.56330 0.00000 -0.00001 0.00001 0.00000 1.56331 A2 1.87011 -0.00000 0.00006 -0.00001 0.00005 1.87017 A3 2.09746 -0.00000 -0.00003 -0.00002 -0.00005 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27425 0.00000 0.00003 0.00001 0.00004 2.27429 A6 1.95613 0.00000 0.00002 -0.00002 0.00001 1.95614 A7 1.79320 -0.00000 0.00000 0.00000 0.00001 1.79320 A8 1.79111 0.00001 0.00000 0.00002 0.00002 1.79113 A9 1.87371 -0.00001 0.00002 -0.00000 0.00002 1.87373 A10 1.90500 -0.00000 0.00004 -0.00005 -0.00001 1.90499 A11 1.93194 0.00000 -0.00001 -0.00001 -0.00002 1.93191 A12 1.91949 0.00001 -0.00001 0.00005 0.00003 1.91952 A13 1.90796 0.00000 -0.00002 0.00005 0.00003 1.90798 A14 1.92509 -0.00001 -0.00001 -0.00004 -0.00005 1.92504 A15 1.94106 -0.00001 -0.00000 -0.00002 -0.00002 1.94104 A16 1.96900 0.00000 0.00002 0.00001 0.00003 1.96903 A17 1.85544 0.00001 0.00000 0.00003 0.00004 1.85548 A18 1.91979 0.00001 -0.00000 0.00003 0.00003 1.91982 A19 1.90166 -0.00000 -0.00001 -0.00002 -0.00003 1.90163 A20 1.87350 -0.00001 -0.00001 -0.00004 -0.00005 1.87345 A21 1.94435 0.00000 0.00002 -0.00003 -0.00002 1.94433 A22 1.89366 -0.00000 -0.00002 -0.00001 -0.00003 1.89363 A23 1.87774 -0.00000 0.00002 0.00001 0.00003 1.87777 A24 1.89531 -0.00000 0.00002 0.00000 0.00002 1.89533 A25 1.94554 -0.00000 -0.00002 0.00002 -0.00000 1.94554 A26 1.90635 0.00000 -0.00001 0.00001 0.00000 1.90635 A27 2.14750 -0.00002 0.00003 -0.00005 -0.00002 2.14748 A28 2.10592 0.00001 -0.00001 0.00002 0.00001 2.10593 A29 2.02976 0.00001 -0.00001 0.00003 0.00001 2.02977 A30 1.92393 -0.00000 -0.00001 -0.00000 -0.00001 1.92392 A31 1.93081 -0.00000 0.00002 -0.00002 -0.00000 1.93081 A32 1.92034 0.00000 0.00002 0.00001 0.00002 1.92036 A33 1.89987 0.00000 -0.00001 -0.00000 -0.00001 1.89987 A34 1.89664 0.00000 -0.00002 0.00002 0.00000 1.89664 A35 1.89153 0.00000 -0.00000 0.00000 0.00000 1.89153 A36 1.98247 0.00000 -0.00001 0.00002 0.00000 1.98248 A37 2.10970 -0.00000 -0.00003 -0.00002 -0.00005 2.10965 A38 2.19072 0.00000 0.00005 -0.00000 0.00004 2.19077 A39 2.08240 0.00000 -0.00000 0.00001 0.00001 2.08240 A40 2.04265 0.00000 -0.00001 0.00002 0.00000 2.04265 A41 2.15814 -0.00001 0.00002 -0.00003 -0.00001 2.15813 A42 2.13390 -0.00000 -0.00000 -0.00001 -0.00001 2.13389 A43 2.05563 -0.00000 -0.00001 -0.00000 -0.00001 2.05562 A44 2.09363 0.00000 0.00001 0.00001 0.00002 2.09365 A45 2.00061 0.00000 -0.00003 0.00002 -0.00001 2.00060 A46 2.07654 0.00000 -0.00002 -0.00000 -0.00002 2.07653 A47 2.20602 -0.00000 0.00004 -0.00002 0.00003 2.20605 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00001 2.04875 A49 2.11079 -0.00000 -0.00002 -0.00000 -0.00002 2.11076 A50 2.12364 0.00000 0.00003 0.00001 0.00003 2.12367 A51 2.06690 -0.00000 0.00001 -0.00001 -0.00000 2.06690 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09450 0.00000 -0.00001 0.00002 0.00001 2.09451 A54 1.92725 -0.00000 -0.00001 -0.00000 -0.00001 1.92724 A55 2.14384 0.00001 -0.00001 0.00005 0.00004 2.14388 A56 2.21207 -0.00001 0.00002 -0.00005 -0.00003 2.21204 A57 1.92223 -0.00001 0.00003 -0.00003 -0.00000 1.92223 A58 2.10732 0.00001 -0.00003 0.00002 -0.00001 2.10731 A59 2.25363 0.00000 0.00000 0.00001 0.00001 2.25364 A60 2.06913 -0.00001 0.00002 -0.00002 -0.00001 2.06913 A61 2.08514 -0.00000 -0.00001 -0.00000 -0.00001 2.08513 A62 2.12891 0.00001 -0.00001 0.00002 0.00002 2.12893 A63 2.12538 -0.00000 0.00003 -0.00000 0.00003 2.12540 A64 2.08472 0.00000 -0.00001 0.00000 -0.00000 2.08472 A65 2.07309 0.00000 -0.00002 0.00000 -0.00002 2.07306 A66 2.00246 -0.00000 -0.00001 -0.00001 -0.00002 2.00244 A67 2.12289 0.00000 0.00002 -0.00000 0.00002 2.12291 A68 2.15783 0.00000 -0.00002 0.00001 -0.00001 2.15782 A69 2.10937 0.00000 0.00001 0.00000 0.00001 2.10938 A70 2.10105 0.00000 0.00003 0.00000 0.00003 2.10107 A71 2.07275 -0.00000 -0.00003 -0.00000 -0.00003 2.07272 A72 2.10972 -0.00000 0.00002 -0.00001 0.00001 2.10973 A73 2.07301 0.00000 -0.00001 0.00002 0.00000 2.07301 A74 2.10046 0.00000 -0.00000 -0.00001 -0.00001 2.10045 A75 2.09109 0.00000 0.00002 0.00000 0.00002 2.09111 A76 2.09954 -0.00000 -0.00001 -0.00000 -0.00001 2.09952 A77 2.09256 -0.00000 -0.00000 -0.00000 -0.00001 2.09255 A78 2.09065 0.00000 0.00000 0.00001 0.00002 2.09067 A79 2.10034 -0.00000 0.00000 -0.00002 -0.00001 2.10032 A80 2.09219 0.00000 -0.00001 0.00001 -0.00000 2.09219 A81 2.09245 -0.00000 -0.00002 -0.00001 -0.00003 2.09242 A82 2.09446 0.00000 0.00001 0.00001 0.00002 2.09448 A83 2.09627 -0.00000 0.00001 -0.00000 0.00001 2.09628 A84 3.14119 -0.00000 -0.00001 -0.00002 -0.00003 3.14116 A85 3.14136 -0.00001 0.00002 -0.00005 -0.00003 3.14133 D1 0.00664 -0.00000 0.00002 -0.00009 -0.00007 0.00656 D2 3.12387 -0.00000 0.00003 -0.00007 -0.00004 3.12382 D3 -0.00446 0.00000 -0.00001 0.00011 0.00011 -0.00435 D4 3.13325 0.00000 0.00013 0.00004 0.00017 3.13342 D5 -2.80664 -0.00000 0.00047 -0.00005 0.00042 -2.80622 D6 -0.72667 0.00001 0.00048 -0.00002 0.00046 -0.72620 D7 1.39534 -0.00001 0.00049 -0.00010 0.00038 1.39573 D8 3.10473 -0.00001 0.00011 -0.00025 -0.00014 3.10459 D9 0.00054 -0.00000 0.00002 -0.00002 -0.00001 0.00054 D10 -0.98742 0.00000 -0.00023 0.00003 -0.00020 -0.98762 D11 1.09806 0.00000 -0.00021 0.00001 -0.00020 1.09786 D12 -3.12469 0.00000 -0.00022 0.00003 -0.00020 -3.12489 D13 2.10792 -0.00000 -0.00012 -0.00025 -0.00036 2.10756 D14 -2.08978 -0.00000 -0.00010 -0.00027 -0.00037 -2.09015 D15 -0.02935 -0.00000 -0.00011 -0.00026 -0.00036 -0.02971 D16 -0.00579 0.00001 -0.00005 0.00012 0.00007 -0.00572 D17 -3.14026 0.00000 -0.00004 0.00006 0.00002 -3.14024 D18 -3.10498 0.00001 -0.00015 0.00037 0.00022 -3.10476 D19 0.04374 0.00001 -0.00015 0.00032 0.00018 0.04391 D20 -0.00681 0.00000 -0.00003 0.00004 0.00002 -0.00679 D21 -3.12271 0.00000 -0.00003 0.00002 -0.00001 -3.12272 D22 0.00331 0.00000 0.00002 0.00005 0.00007 0.00338 D23 -3.13450 -0.00000 -0.00006 0.00000 -0.00006 -3.13456 D24 0.00491 -0.00000 0.00002 -0.00008 -0.00006 0.00485 D25 3.14150 0.00000 -0.00002 0.00003 0.00002 3.14152 D26 0.00815 -0.00001 0.00006 -0.00015 -0.00010 0.00805 D27 -3.14091 -0.00000 0.00005 -0.00010 -0.00005 -3.14096 D28 -0.00826 0.00001 -0.00005 0.00015 0.00010 -0.00816 D29 3.13845 0.00000 -0.00001 0.00003 0.00002 3.13847 D30 -0.91918 -0.00000 0.00012 0.00006 0.00018 -0.91900 D31 1.24751 0.00000 0.00013 0.00009 0.00022 1.24773 D32 -2.98683 -0.00000 0.00013 0.00007 0.00020 -2.98663 D33 -2.98982 -0.00000 0.00007 0.00009 0.00016 -2.98967 D34 -0.82314 0.00000 0.00008 0.00012 0.00020 -0.82294 D35 1.22572 -0.00000 0.00008 0.00010 0.00018 1.22589 D36 1.17734 0.00000 0.00011 0.00007 0.00018 1.17752 D37 -2.93916 0.00001 0.00012 0.00011 0.00022 -2.93893 D38 -0.89031 0.00000 0.00012 0.00008 0.00020 -0.89011 D39 1.16843 0.00000 -0.00021 0.00013 -0.00008 1.16835 D40 -0.91607 0.00000 -0.00020 0.00015 -0.00005 -0.91612 D41 -3.01701 0.00000 -0.00019 0.00013 -0.00006 -3.01707 D42 -3.06345 -0.00000 -0.00017 0.00013 -0.00004 -3.06349 D43 1.13523 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0.00000 -0.00014 0.00014 -0.00001 1.06316 D62 -1.02633 0.00000 -0.00016 0.00014 -0.00002 -1.02635 D63 1.92508 0.00000 0.00027 0.00006 0.00032 1.92540 D64 -1.24395 0.00000 0.00028 0.00008 0.00036 -1.24359 D65 -2.17977 -0.00000 0.00028 0.00006 0.00034 -2.17943 D66 0.93439 -0.00000 0.00029 0.00008 0.00037 0.93476 D67 -0.11309 -0.00000 0.00026 0.00004 0.00029 -0.11280 D68 3.00107 0.00000 0.00027 0.00006 0.00033 3.00140 D69 -0.00060 -0.00000 0.00001 -0.00007 -0.00006 -0.00066 D70 -3.14143 -0.00000 0.00001 -0.00006 -0.00006 -3.14149 D71 3.13610 0.00000 0.00002 0.00000 0.00002 3.13613 D72 -0.00473 0.00000 0.00002 0.00001 0.00002 -0.00470 D73 3.14066 0.00000 -0.00001 0.00007 0.00006 3.14072 D74 0.00752 0.00000 -0.00003 0.00009 0.00006 0.00759 D75 0.00383 -0.00000 -0.00002 -0.00000 -0.00002 0.00381 D76 -3.12931 0.00000 -0.00004 0.00002 -0.00002 -3.12932 D77 -3.13870 -0.00000 -0.00001 -0.00000 -0.00001 -3.13871 D78 0.00298 -0.00000 -0.00000 -0.00001 -0.00001 0.00297 D79 0.00215 -0.00000 -0.00000 -0.00001 -0.00001 0.00213 D80 -3.13936 -0.00000 0.00001 -0.00002 -0.00001 -3.13937 D81 -0.00050 0.00000 0.00001 0.00000 0.00001 -0.00049 D82 -3.14093 0.00000 -0.00000 0.00001 0.00000 -3.14093 D83 3.13246 -0.00000 0.00003 -0.00002 0.00001 3.13247 D84 -0.00797 -0.00000 0.00001 -0.00002 -0.00000 -0.00798 D85 0.00174 -0.00000 -0.00001 -0.00012 -0.00012 0.00161 D86 -3.13555 -0.00000 -0.00015 -0.00004 -0.00019 -3.13574 D87 3.13922 -0.00000 0.00008 -0.00007 0.00002 3.13924 D88 0.00193 -0.00000 -0.00006 0.00001 -0.00005 0.00188 D89 -3.04839 -0.00000 -0.00127 -0.00006 -0.00133 -3.04973 D90 0.09368 -0.00000 -0.00125 -0.00007 -0.00132 0.09236 D91 0.09747 -0.00000 -0.00136 -0.00012 -0.00148 0.09599 D92 -3.04364 -0.00000 -0.00134 -0.00012 -0.00147 -3.04511 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00154 0.00000 -0.00001 0.00001 0.00000 0.00154 D95 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00007 D96 -3.14014 0.00000 -0.00002 0.00002 0.00000 -3.14014 D97 3.14080 -0.00000 -0.00001 0.00000 -0.00000 3.14080 D98 -0.00232 -0.00000 0.00000 -0.00001 -0.00000 -0.00233 D99 -0.00193 -0.00000 0.00001 0.00000 0.00001 -0.00192 D100 3.13813 0.00000 0.00002 -0.00001 0.00001 3.13814 D101 -3.13679 -0.00000 -0.00006 -0.00000 -0.00007 -3.13686 D102 0.01191 -0.00000 -0.00015 -0.00000 -0.00016 0.01175 D103 0.00432 -0.00000 -0.00008 0.00000 -0.00008 0.00424 D104 -3.13016 -0.00000 -0.00017 0.00001 -0.00017 -3.13033 D105 3.13768 0.00000 0.00005 0.00001 0.00005 3.13773 D106 -0.00195 -0.00000 0.00004 0.00000 0.00005 -0.00190 D107 -0.00345 0.00000 0.00006 -0.00000 0.00006 -0.00339 D108 3.14011 0.00000 0.00006 -0.00000 0.00006 3.14016 D109 -0.00226 0.00000 0.00004 -0.00000 0.00004 -0.00221 D110 -3.14042 -0.00000 -0.00001 -0.00001 -0.00001 -3.14044 D111 3.13234 0.00000 0.00013 -0.00000 0.00013 3.13247 D112 -0.00583 0.00000 0.00008 -0.00001 0.00008 -0.00575 D113 0.00052 -0.00000 -0.00001 -0.00000 -0.00001 0.00051 D114 -3.13985 -0.00000 -0.00002 -0.00000 -0.00002 -3.13987 D115 3.14012 -0.00000 -0.00001 -0.00000 -0.00001 3.14012 D116 -0.00025 -0.00000 -0.00002 0.00000 -0.00002 -0.00027 D117 -0.00075 0.00000 0.00001 -0.00000 0.00001 -0.00074 D118 -3.14099 0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D119 3.13744 0.00000 0.00006 0.00000 0.00006 3.13750 D120 -0.00280 0.00000 0.00004 0.00000 0.00004 -0.00276 D121 0.00161 -0.00000 -0.00003 0.00000 -0.00003 0.00158 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14120 -0.00000 -0.00002 0.00000 -0.00002 -3.14121 D124 -0.00096 -0.00000 0.00001 0.00000 0.00001 -0.00095 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004552 0.000006 NO RMS Displacement 0.000760 0.000004 NO Predicted change in Energy=-2.542803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748817 -1.703262 2.571635 2 9 0 -3.565030 -1.109993 1.739404 3 9 0 -6.999412 -1.095904 -1.433125 4 8 0 -0.862025 0.277525 -1.256915 5 7 0 -2.124857 2.034520 0.722409 6 7 0 1.547755 -1.024461 0.236005 7 7 0 -1.821182 2.733543 -0.391148 8 7 0 -3.502373 3.734551 0.725803 9 7 0 8.642568 0.946913 -1.673549 10 6 0 -1.552216 -0.213153 -0.137252 11 6 0 -0.886132 -1.565502 0.264204 12 6 0 -1.425916 0.802283 1.021317 13 6 0 -3.028494 -0.455035 -0.473988 14 6 0 -0.803163 -2.517608 -0.930023 15 6 0 0.477166 -1.385837 0.874673 16 6 0 -3.962358 -0.887926 0.467541 17 6 0 -3.505697 -0.251689 -1.770315 18 6 0 2.648351 -0.969860 1.060516 19 6 0 -5.297803 -1.110384 0.177459 20 6 0 -4.837456 -0.461791 -2.112814 21 6 0 -3.129039 2.641812 1.371655 22 6 0 2.400644 -1.306079 2.368306 23 6 0 -5.712773 -0.888058 -1.126744 24 6 0 3.943166 -0.567387 0.493836 25 6 0 -2.677072 3.741157 -0.345624 26 6 0 5.122449 -0.595883 1.252661 27 6 0 4.009201 -0.141712 -0.840526 28 6 0 6.331337 -0.207185 0.701108 29 6 0 5.213302 0.248620 -1.403535 30 6 0 6.383647 0.218897 -0.633789 31 6 0 7.628975 0.620206 -1.207328 32 1 0 -1.530146 -2.010164 1.029326 33 1 0 -0.367498 1.031287 1.170260 34 1 0 -1.840883 0.404565 1.947445 35 1 0 -0.145723 -2.104901 -1.696611 36 1 0 -1.793521 -2.678818 -1.363476 37 1 0 -0.405059 -3.484336 -0.611112 38 1 0 -1.056459 1.232411 -1.319376 39 1 0 -2.797665 0.073688 -2.524151 40 1 0 -5.986131 -1.444947 0.944312 41 1 0 -5.195788 -0.300946 -3.123267 42 1 0 -3.543481 2.263284 2.295765 43 1 0 3.083450 -1.337687 3.205337 44 1 0 -2.696843 4.503630 -1.112242 45 1 0 5.103077 -0.930685 2.284505 46 1 0 3.097829 -0.120983 -1.427436 47 1 0 7.237983 -0.233866 1.296021 48 1 0 5.254078 0.577966 -2.436380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.743114 4.675481 0.000000 4 O 4.601752 4.267244 6.291652 0.000000 5 N 5.064450 3.605044 6.181195 2.932490 0.000000 6 N 2.560125 5.329924 8.708913 3.119458 4.804376 7 N 5.921842 4.727898 6.524143 2.775168 1.349392 8 N 7.144894 4.949839 6.342203 4.780547 2.188074 9 N 9.346460 12.841517 15.776642 9.537239 11.084265 10 C 3.853991 2.894404 5.668375 1.403843 2.473655 11 C 2.831302 3.091957 6.361890 2.389798 3.834651 12 C 3.662063 2.957744 6.378970 2.404929 1.447851 13 C 5.010186 2.369798 4.135076 2.417273 2.906168 14 C 3.915790 4.090859 6.377135 2.814799 5.019888 15 C 1.747637 4.142849 7.830020 3.017262 4.300297 16 C 5.223711 1.350859 3.588800 3.734179 3.461511 17 C 6.249838 3.613631 3.610048 2.744567 3.653374 18 C 2.535663 6.251930 9.965614 4.387390 5.650144 19 C 6.530330 2.332847 2.343003 4.864139 4.500554 20 C 7.395388 4.108384 2.353323 4.133184 4.650619 21 C 5.946207 3.794913 6.067710 4.199831 1.341158 22 C 1.711032 6.001936 10.141800 5.127869 5.860780 23 C 7.489641 3.588434 1.338846 4.990520 4.983370 24 C 3.976346 7.630129 11.123512 5.183519 6.606290 25 C 7.063201 5.354387 6.577419 4.015170 2.087641 26 C 4.700493 8.716279 12.425899 6.547880 7.728106 27 C 4.971055 8.059937 11.065768 4.906932 6.693685 28 C 6.074673 9.991557 13.529732 7.470827 8.748309 29 C 6.288358 9.422473 12.286537 6.077164 7.845868 30 C 6.761712 10.313786 13.471226 7.272653 8.805135 31 C 8.186308 11.703955 14.730436 8.498057 10.042978 32 H 2.768859 2.335652 6.067323 3.302546 4.099677 33 H 3.269215 3.890143 7.435378 2.589187 2.072524 34 H 3.396924 2.304311 6.347447 3.352943 2.058667 35 H 4.379434 4.948505 6.932572 2.526337 5.186852 36 H 4.785425 3.902220 5.441670 3.101453 5.164907 37 H 3.825381 4.598679 7.061572 3.844149 5.932432 38 H 5.197804 4.597382 6.383783 0.976480 2.440028 39 H 6.457718 4.490863 4.495883 2.322529 3.851971 40 H 6.933573 2.570233 2.607830 5.836847 5.202440 41 H 8.350852 5.192253 2.596459 4.753883 5.447407 42 H 5.850932 3.418917 6.093621 4.873908 2.130793 43 H 2.446576 6.811981 11.101256 6.171497 6.683051 44 H 7.998064 6.355973 7.068935 4.609495 3.128836 45 H 4.431580 8.687081 12.661687 7.041581 7.967159 46 H 4.900411 7.443165 10.144199 3.983507 6.045202 47 H 6.774629 10.847547 14.522217 8.508180 9.650771 48 H 7.112074 9.902678 12.407916 6.236033 8.157706 6 7 8 9 10 6 N 0.000000 7 N 5.085828 0.000000 8 N 6.956427 2.252998 0.000000 9 N 7.607173 10.692365 12.689657 0.000000 10 C 3.226044 2.969819 4.486908 10.374950 0.000000 11 C 2.493456 4.448100 5.928604 10.043068 1.560027 12 C 3.577209 2.425089 3.605162 10.423895 1.545750 13 C 4.665875 3.410497 4.383684 11.816009 1.533392 14 C 3.019259 5.375996 7.008350 10.088487 2.549525 15 C 1.297940 4.884055 6.486699 8.866168 2.552954 16 C 5.516665 4.293834 4.652480 12.916464 2.574854 17 C 5.491800 3.694766 4.703267 12.207634 2.546461 18 C 1.376267 5.983247 7.750801 6.861469 4.433060 19 C 6.846348 5.214017 5.195925 14.212412 3.864387 20 C 6.826747 4.719343 5.239224 13.560547 3.841545 21 C 6.050095 2.196902 1.323096 12.276672 3.593605 22 C 2.313749 6.461962 7.934190 7.770082 4.805977 23 C 7.388570 5.366710 5.448515 14.482470 4.329530 24 C 2.452221 6.701272 8.602124 5.392127 5.542832 25 C 6.395199 1.322840 1.352450 11.734796 4.116465 26 C 3.741083 7.874084 9.665288 4.830544 6.828579 27 C 2.827876 6.516318 8.596659 4.831885 5.606163 28 C 4.875133 8.735244 10.594327 3.508949 7.928008 29 C 4.212488 7.528860 9.625424 3.510041 6.898474 30 C 5.068366 8.584961 10.580251 2.591106 7.963112 31 C 6.462924 9.717912 11.719346 1.162527 9.280831 32 H 3.327829 4.960363 6.081410 10.933158 2.142578 33 H 2.960933 2.729261 4.163246 9.448579 2.159115 34 H 4.056354 3.300537 3.916856 11.104435 2.193369 35 H 2.787513 5.284121 7.157820 9.303126 2.826400 36 H 4.057015 5.499076 6.958201 11.052331 2.764301 37 H 3.253011 6.380893 7.968251 10.130365 3.498735 38 H 3.780822 1.923487 4.052894 9.709689 1.932058 39 H 5.263751 3.546554 4.945779 11.504998 2.707528 40 H 7.578783 6.048970 5.748391 15.052343 4.727230 41 H 7.568590 5.297222 5.828227 13.969929 4.711646 42 H 6.400981 3.225982 2.151998 12.883636 4.002180 43 H 3.357588 7.318814 8.674604 7.741235 5.824678 44 H 7.098885 2.102371 2.149133 11.897375 4.950638 45 H 4.104322 8.278349 9.912001 5.632012 7.118475 46 H 2.446638 5.780907 7.941300 5.652000 4.826592 47 H 5.841864 9.680937 11.464238 3.490765 8.906307 48 H 4.842132 7.673903 9.830507 3.492835 7.227551 11 12 13 14 15 11 C 0.000000 12 C 2.543814 0.000000 13 C 2.523446 2.526863 0.000000 14 C 1.529564 3.900926 3.068268 0.000000 15 C 1.504504 2.903635 3.869745 2.485372 0.000000 16 C 3.156521 3.097904 1.394981 3.819628 4.485872 17 C 3.567561 3.637245 1.396258 3.625488 4.913801 18 C 3.671712 4.443161 5.903076 4.274426 2.218472 19 C 4.435933 4.400216 2.450231 4.838242 5.823423 20 C 4.741451 4.802006 2.440931 4.679840 6.166373 21 C 4.894749 2.531250 3.606517 6.109585 5.428965 22 C 3.911194 4.571885 6.186958 4.755119 2.436611 23 C 5.068544 5.084148 2.796240 5.176717 6.524477 24 C 4.936707 5.566083 7.039414 5.325258 3.581627 25 C 5.633825 3.474320 4.212838 6.559359 6.142020 26 C 6.166056 6.699961 8.333007 6.600758 4.727108 27 C 5.216501 5.822206 7.054195 5.367657 4.118862 28 C 7.357157 7.829211 9.436563 7.674617 5.974167 29 C 6.578410 7.089828 8.323844 6.638831 5.503877 30 C 7.539241 8.004312 9.437591 7.695873 6.303741 31 C 8.913460 9.326901 10.736646 9.001319 7.714098 32 H 1.094482 2.814389 2.631240 2.150593 2.107844 33 H 2.798791 1.093104 3.463178 4.146764 2.577464 34 H 2.761524 1.089995 2.830666 4.230340 3.119252 35 H 2.164244 4.180640 3.539383 1.090969 2.741632 36 H 2.170754 4.235616 2.694728 1.093014 3.440513 37 H 2.163223 4.699157 4.009722 1.093048 2.718377 38 H 3.219481 2.408392 2.729666 3.778677 3.744473 39 H 3.757104 3.870774 2.129789 3.637870 4.940317 40 H 5.146560 5.084440 3.426240 5.614881 6.463943 41 H 5.625584 5.710221 3.426308 5.386934 7.024451 42 H 5.084127 2.871031 3.914843 6.385293 5.612592 43 H 4.945679 5.448284 7.188349 5.796479 3.496717 44 H 6.481330 4.457275 5.010561 7.274407 6.979110 45 H 6.352577 6.872160 8.599882 6.909066 4.857349 46 H 4.562918 5.226192 6.209064 4.605320 3.710449 47 H 8.296936 8.729961 10.420288 8.650479 6.871188 48 H 7.042001 7.525178 8.574326 6.967199 6.135021 16 17 18 19 20 16 C 0.000000 17 C 2.370935 0.000000 18 C 6.637756 6.811877 0.000000 19 C 1.384576 2.782593 7.996306 0.000000 20 C 2.757829 1.391054 8.146500 2.424447 0.000000 21 C 3.737765 4.287913 6.820499 4.495400 4.969162 22 C 6.653988 7.288675 1.372850 8.006510 8.554728 23 C 2.367636 2.385443 8.642870 1.386569 1.385719 24 C 7.912064 7.791765 1.469577 9.262314 9.159973 25 C 4.872535 4.319627 7.247830 5.538889 5.045294 26 C 9.123345 9.148866 2.509569 10.488204 10.513996 27 C 8.112560 7.572997 2.480263 9.412489 8.943406 28 C 10.318824 10.142837 3.778258 11.675911 11.520631 29 C 9.433207 8.741039 3.759682 10.715865 10.100767 30 C 10.463165 9.965554 4.270392 11.784795 11.338607 31 C 11.808415 11.182937 5.698951 13.115418 12.546017 32 H 2.736910 3.851366 4.306164 3.966172 4.817552 33 H 4.135240 4.487906 3.621046 5.466290 5.743552 34 H 2.891592 4.126016 4.777961 4.168719 5.120130 35 H 4.553162 3.837870 4.086186 5.571816 4.988526 36 H 3.356155 2.998002 5.341021 4.136963 3.839565 37 H 4.534227 4.626846 4.294211 5.495128 5.571089 38 H 4.016609 2.899080 4.923363 5.071312 4.218507 39 H 3.351332 1.084181 6.602872 3.866705 2.148647 40 H 2.152497 3.865957 8.648323 1.083417 3.410583 41 H 3.841848 2.165483 8.915268 3.400057 1.084107 42 H 3.667149 4.781163 7.093507 4.352758 5.341907 43 H 7.572399 8.327866 2.219204 8.914321 9.580745 44 H 5.759003 4.868302 7.953053 6.320243 5.498979 45 H 9.245826 9.540104 2.743240 10.613682 10.879820 46 H 7.350196 6.613713 2.666932 8.604722 7.972117 47 H 11.249970 11.172707 4.654232 12.616078 12.549436 48 H 9.773652 8.824150 4.627511 11.001130 10.150116 21 22 23 24 25 21 C 0.000000 22 C 6.867062 0.000000 23 C 5.037625 8.844075 0.000000 24 C 7.815728 2.537455 9.796238 0.000000 25 C 2.088512 7.656579 5.590641 7.943287 0.000000 26 C 8.864754 3.026097 11.097251 1.402617 9.066254 27 C 7.974723 3.773567 9.754780 1.402170 7.747764 28 C 9.902784 4.408794 12.201034 2.424060 9.891233 29 C 9.111733 4.955292 10.988529 2.424691 8.693387 30 C 10.019158 5.215596 12.156963 2.801023 9.725533 31 C 11.246018 6.620512 13.426973 4.229601 10.802661 32 H 4.930976 4.211854 4.837575 5.685552 6.023589 33 H 3.203195 3.815915 6.126344 4.647057 3.869810 34 H 2.645024 4.592818 5.110093 6.042590 4.134032 35 H 6.391065 4.862680 5.726910 4.886821 6.512241 36 H 6.129735 5.779415 4.315484 6.388844 6.559937 37 H 6.991503 4.636131 5.931135 5.351314 7.578936 38 H 3.677451 5.656368 5.120035 5.614558 3.141398 39 H 4.677860 7.270648 3.372767 7.413368 4.267417 40 H 5.004718 8.507940 2.161973 9.978176 6.285657 41 H 5.756354 9.427272 2.144313 9.832340 5.513423 42 H 1.081214 6.933847 5.133260 8.204239 3.148287 43 H 7.602224 1.080668 9.815428 2.946984 8.460945 44 H 3.134152 8.476515 6.177892 8.507903 1.081415 45 H 9.020186 2.729668 11.341123 2.164226 9.448514 46 H 7.364905 4.037100 8.849041 2.145963 7.031068 47 H 10.758735 5.069446 13.191659 3.407427 10.807596 48 H 9.435954 5.897179 11.141642 3.408297 8.790914 26 27 28 29 30 26 C 0.000000 27 C 2.413923 0.000000 28 C 1.384452 2.788053 0.000000 29 C 2.788694 1.385350 2.426373 0.000000 30 C 2.411054 2.410555 1.402225 1.401107 0.000000 31 C 3.716597 3.717234 2.451646 2.451949 1.428579 32 H 6.804931 6.137738 8.072260 7.516316 8.388254 33 H 5.726603 4.957286 6.828493 6.195346 7.035093 34 H 7.069060 6.503437 8.289317 7.811204 8.622073 35 H 6.223261 4.674440 7.162590 5.860384 7.011584 36 H 7.682020 6.354681 8.739840 7.593883 8.706049 37 H 6.509236 5.541792 7.605306 6.791824 7.733110 38 H 6.938078 5.270524 7.793223 6.347033 7.540055 39 H 8.800048 7.015299 9.686066 8.090857 9.375023 40 H 11.145248 10.236735 12.381892 11.567535 12.580549 41 H 11.211679 9.485151 12.145339 10.564499 11.855423 42 H 9.184837 8.524279 10.303309 9.717249 10.550340 43 H 2.919030 4.319303 4.254171 5.319242 5.296522 44 H 9.630115 8.162356 10.343503 8.986676 10.052022 45 H 1.084975 3.403654 2.130545 3.873571 3.387896 46 H 3.392275 1.084201 3.872171 2.147650 3.397351 47 H 2.146724 3.872772 1.084730 3.408772 2.158483 48 H 3.873535 2.148116 3.408927 1.084851 2.157358 31 32 33 34 35 31 C 0.000000 32 H 9.788308 0.000000 33 H 8.352574 3.259147 0.000000 34 H 9.983853 2.602003 1.779793 0.000000 35 H 8.252972 3.058813 4.254857 4.738157 0.000000 36 H 9.984557 2.498393 4.713623 4.524566 1.776400 37 H 9.041485 2.475892 4.854436 4.871484 1.774374 38 H 8.707705 4.031759 2.591024 3.460169 3.479856 39 H 10.523666 4.310017 4.524531 4.584767 3.530420 40 H 13.937918 4.492494 6.144252 4.648662 6.443631 41 H 12.999765 5.796756 6.597091 6.120887 5.549122 42 H 11.823500 4.890781 3.587680 2.544602 6.823845 43 H 6.630743 5.145145 4.654312 5.372782 5.919905 44 H 11.032341 6.955358 4.763699 5.186202 7.107909 45 H 4.580210 6.836695 5.917607 7.079201 6.691635 46 H 4.596640 5.569815 4.481544 6.004740 3.811695 47 H 2.673774 8.950221 7.711016 9.124569 8.183871 48 H 2.674414 8.045821 6.694435 8.341850 6.074774 36 37 38 39 40 36 H 0.000000 37 H 1.772777 0.000000 38 H 3.980317 4.813903 0.000000 39 H 3.151470 4.695084 2.413695 0.000000 40 H 4.942298 6.142216 6.049315 4.950031 0.000000 41 H 4.508498 6.276621 4.768569 2.500057 4.298672 42 H 6.393495 7.164828 4.507463 5.346229 4.641545 43 H 6.815976 5.598489 6.649607 8.331058 9.347783 44 H 7.243388 8.325323 3.665328 4.650595 7.101719 45 H 7.995424 6.726463 7.456999 9.303422 11.181732 46 H 5.520137 4.924302 4.370522 5.999794 9.481372 47 H 9.727219 8.521667 8.819753 10.742558 13.284112 48 H 7.837501 7.201370 6.441962 8.067996 11.910649 41 42 43 44 45 41 H 0.000000 42 H 6.218625 0.000000 43 H 10.472432 7.596744 0.000000 44 H 5.776928 4.165388 9.283009 0.000000 45 H 11.649343 9.217621 2.256652 10.094970 0.000000 46 H 8.467131 7.978342 4.789902 7.420553 4.295945 47 H 13.195957 11.111941 4.703622 11.266959 2.453667 48 H 10.509234 10.130673 6.341161 8.965562 4.958386 46 47 48 46 H 0.000000 47 H 4.956898 0.000000 48 H 2.481110 4.304157 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757823 0.0625435 0.0596774 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3188825352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000005 -0.000051 0.000037 Rot= 1.000000 -0.000031 -0.000003 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2982 289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850177 A.U. after 7 cycles NFock= 7 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 -0.000012486 -0.000002112 -0.000030233 2 9 -0.000002972 0.000000993 -0.000007917 3 9 -0.000003705 0.000000458 0.000002451 4 8 0.000024343 -0.000009248 -0.000008374 5 7 0.000006166 0.000010022 0.000027838 6 7 0.000016664 0.000007238 -0.000001468 7 7 0.000011763 0.000006480 -0.000006991 8 7 0.000011640 -0.000004295 -0.000002880 9 7 -0.000005485 0.000002250 0.000001364 10 6 -0.000006013 -0.000016894 0.000018756 11 6 -0.000003343 0.000003912 -0.000006815 12 6 -0.000003757 0.000001621 -0.000004072 13 6 -0.000005491 0.000007679 -0.000040738 14 6 0.000000946 -0.000008412 -0.000012168 15 6 -0.000003137 -0.000006700 0.000036272 16 6 -0.000014831 -0.000011994 0.000029830 17 6 0.000008172 0.000003492 0.000011546 18 6 -0.000023677 -0.000007604 -0.000012195 19 6 0.000012893 0.000001504 0.000010820 20 6 -0.000018932 -0.000003680 0.000006293 21 6 -0.000005698 -0.000019432 -0.000007327 22 6 0.000015958 0.000001017 0.000010535 23 6 0.000011785 0.000008772 -0.000019171 24 6 0.000009736 -0.000000951 0.000001787 25 6 -0.000021541 0.000004335 0.000016889 26 6 0.000010886 0.000003124 -0.000002054 27 6 -0.000002546 0.000004075 -0.000017465 28 6 -0.000012587 -0.000007264 0.000010937 29 6 0.000000062 -0.000000762 0.000007892 30 6 0.000003230 0.000006332 -0.000012454 31 6 0.000001299 -0.000001044 -0.000001906 32 1 0.000007402 -0.000000322 -0.000001971 33 1 0.000000521 -0.000002387 -0.000000544 34 1 -0.000000863 0.000000345 0.000001436 35 1 -0.000000876 0.000003315 -0.000000464 36 1 0.000000410 0.000004205 -0.000000849 37 1 -0.000003068 0.000002002 -0.000003151 38 1 -0.000010611 0.000010542 0.000001230 39 1 0.000002294 0.000001722 0.000002529 40 1 -0.000001874 -0.000002414 -0.000000301 41 1 -0.000000980 0.000003292 -0.000000322 42 1 0.000000331 0.000008016 0.000007262 43 1 0.000003186 -0.000003569 -0.000003678 44 1 0.000001708 0.000000012 0.000004302 45 1 0.000000313 -0.000001920 -0.000000336 46 1 0.000002727 0.000001804 0.000000500 47 1 0.000002502 -0.000001122 -0.000000058 48 1 -0.000002464 0.000003565 -0.000004569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040738 RMS 0.000010071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023638 RMS 0.000004651 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= -3.20D-08 DEPred=-2.54D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.24D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00083 0.00276 0.00370 0.00479 0.00726 Eigenvalues --- 0.00803 0.00992 0.01295 0.01511 0.01620 Eigenvalues --- 0.01768 0.01802 0.02009 0.02060 0.02073 Eigenvalues --- 0.02125 0.02137 0.02145 0.02176 0.02181 Eigenvalues --- 0.02182 0.02187 0.02211 0.02216 0.02237 Eigenvalues --- 0.02244 0.02246 0.02270 0.02278 0.02288 Eigenvalues --- 0.02422 0.02514 0.02539 0.02666 0.02909 Eigenvalues --- 0.03881 0.04845 0.04922 0.05275 0.05580 Eigenvalues --- 0.05638 0.05713 0.05893 0.06021 0.06084 Eigenvalues --- 0.06816 0.08061 0.08585 0.09377 0.12812 Eigenvalues --- 0.14638 0.15837 0.15952 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16031 0.16122 0.16191 0.16809 0.16965 Eigenvalues --- 0.17863 0.18987 0.20043 0.21989 0.22338 Eigenvalues --- 0.22702 0.23114 0.23551 0.23974 0.24140 Eigenvalues --- 0.24379 0.24705 0.24833 0.24992 0.25025 Eigenvalues --- 0.25066 0.25398 0.25779 0.25898 0.26678 Eigenvalues --- 0.26779 0.27899 0.28936 0.29481 0.30749 Eigenvalues --- 0.32050 0.33021 0.33551 0.34441 0.34475 Eigenvalues --- 0.34502 0.34682 0.34792 0.35069 0.35265 Eigenvalues --- 0.35404 0.35408 0.35443 0.35490 0.35500 Eigenvalues --- 0.35556 0.35631 0.35842 0.35948 0.36063 Eigenvalues --- 0.36820 0.41368 0.41705 0.42416 0.42909 Eigenvalues --- 0.42927 0.43612 0.45295 0.45505 0.46481 Eigenvalues --- 0.46750 0.47054 0.47545 0.47639 0.47784 Eigenvalues --- 0.48454 0.48738 0.49378 0.52073 0.52192 Eigenvalues --- 0.53283 0.55813 0.56482 0.57840 0.62360 Eigenvalues --- 0.63304 0.67402 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.62670363D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32907 -1.32907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112485 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30255 -0.00002 -0.00006 -0.00004 -0.00009 3.30246 R2 3.23338 0.00001 0.00000 0.00001 0.00002 3.23340 R3 2.55275 -0.00001 -0.00000 -0.00001 -0.00002 2.55274 R4 2.53005 0.00000 0.00003 -0.00000 0.00003 2.53008 R5 2.65288 0.00001 0.00002 0.00001 0.00003 2.65291 R6 1.84528 0.00001 0.00001 0.00001 0.00001 1.84529 R7 2.54998 0.00001 0.00002 0.00001 0.00003 2.55002 R8 2.73604 0.00000 0.00000 0.00001 0.00001 2.73606 R9 2.53442 -0.00000 -0.00002 0.00000 -0.00002 2.53440 R10 2.45275 0.00001 -0.00001 0.00002 0.00001 2.45276 R11 2.60077 -0.00001 -0.00001 -0.00001 -0.00002 2.60075 R12 2.49981 0.00001 0.00000 0.00000 0.00000 2.49981 R13 2.50029 -0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55576 -0.00001 -0.00002 -0.00001 -0.00003 2.55573 R15 2.19686 -0.00001 -0.00001 0.00000 -0.00001 2.19685 R16 2.94802 -0.00000 -0.00004 -0.00000 -0.00004 2.94798 R17 2.92105 0.00001 -0.00003 0.00004 0.00001 2.92105 R18 2.89769 0.00001 0.00000 0.00002 0.00003 2.89772 R19 2.89046 0.00001 0.00001 0.00001 0.00002 2.89048 R20 2.84310 0.00001 -0.00000 0.00001 0.00001 2.84311 R21 2.06827 -0.00000 0.00001 -0.00001 0.00000 2.06827 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05979 0.00000 0.00002 -0.00001 0.00001 2.05980 R24 2.63613 0.00002 0.00001 0.00003 0.00003 2.63617 R25 2.63854 -0.00001 -0.00002 -0.00001 -0.00003 2.63851 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06550 -0.00000 0.00001 -0.00000 0.00001 2.06550 R28 2.06556 -0.00000 0.00000 -0.00000 0.00000 2.06556 R29 2.61647 -0.00001 0.00002 -0.00002 0.00000 2.61647 R30 2.62871 0.00001 0.00001 0.00001 0.00002 2.62873 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59431 0.00000 0.00001 0.00000 0.00001 2.59432 R33 2.77710 0.00001 0.00000 0.00001 0.00002 2.77712 R34 2.62024 0.00001 -0.00002 0.00002 -0.00000 2.62023 R35 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 R36 2.61863 -0.00001 -0.00001 -0.00001 -0.00002 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00001 -0.00000 0.00001 2.04320 R39 2.04217 0.00000 -0.00001 -0.00000 -0.00001 2.04216 R40 2.65056 0.00000 0.00000 0.00000 0.00001 2.65057 R41 2.64972 0.00001 -0.00001 0.00001 -0.00000 2.64971 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61624 -0.00001 -0.00001 -0.00001 -0.00002 2.61622 R44 2.05031 0.00000 0.00001 -0.00000 0.00001 2.05032 R45 2.61793 -0.00000 0.00001 -0.00000 0.00001 2.61794 R46 2.04884 -0.00000 0.00000 -0.00001 -0.00000 2.04884 R47 2.64982 0.00001 -0.00001 0.00001 0.00000 2.64982 R48 2.04984 0.00000 0.00001 0.00000 0.00001 2.04985 R49 2.64771 -0.00000 -0.00001 -0.00000 -0.00002 2.64769 R50 2.05007 0.00000 0.00000 0.00000 0.00001 2.05008 R51 2.69962 -0.00000 0.00002 -0.00001 0.00001 2.69963 A1 1.56331 0.00000 0.00001 0.00002 0.00002 1.56333 A2 1.87017 -0.00001 0.00007 -0.00009 -0.00002 1.87014 A3 2.09741 0.00000 -0.00007 0.00003 -0.00003 2.09738 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27429 -0.00000 0.00006 -0.00004 0.00002 2.27431 A6 1.95614 -0.00000 0.00001 -0.00000 0.00001 1.95615 A7 1.79320 -0.00000 0.00001 -0.00001 0.00000 1.79321 A8 1.79113 0.00001 0.00003 0.00001 0.00004 1.79117 A9 1.87373 -0.00001 0.00003 -0.00006 -0.00003 1.87370 A10 1.90499 0.00000 -0.00001 -0.00000 -0.00001 1.90498 A11 1.93191 0.00000 -0.00003 0.00001 -0.00002 1.93190 A12 1.91952 0.00000 0.00004 -0.00000 0.00004 1.91956 A13 1.90798 0.00000 0.00003 0.00001 0.00005 1.90803 A14 1.92504 -0.00000 -0.00006 0.00004 -0.00003 1.92502 A15 1.94104 -0.00001 -0.00003 0.00001 -0.00003 1.94101 A16 1.96903 0.00000 0.00004 -0.00001 0.00003 1.96906 A17 1.85548 0.00000 0.00005 -0.00001 0.00004 1.85552 A18 1.91982 0.00001 0.00004 -0.00000 0.00004 1.91987 A19 1.90163 0.00000 -0.00003 0.00001 -0.00002 1.90161 A20 1.87345 -0.00000 -0.00007 0.00001 -0.00006 1.87339 A21 1.94433 0.00001 -0.00002 0.00006 0.00004 1.94437 A22 1.89363 -0.00000 -0.00004 0.00002 -0.00002 1.89361 A23 1.87777 -0.00001 0.00003 -0.00005 -0.00001 1.87775 A24 1.89533 -0.00000 0.00003 -0.00001 0.00002 1.89535 A25 1.94554 -0.00000 -0.00001 -0.00002 -0.00003 1.94551 A26 1.90635 0.00000 0.00001 -0.00001 -0.00000 1.90635 A27 2.14748 -0.00001 -0.00003 -0.00001 -0.00004 2.14744 A28 2.10593 0.00001 0.00001 0.00001 0.00002 2.10595 A29 2.02977 0.00000 0.00002 0.00000 0.00002 2.02979 A30 1.92392 -0.00000 -0.00002 -0.00000 -0.00002 1.92390 A31 1.93081 -0.00000 -0.00000 -0.00001 -0.00002 1.93079 A32 1.92036 0.00000 0.00003 -0.00000 0.00003 1.92039 A33 1.89987 0.00000 -0.00001 0.00000 -0.00001 1.89986 A34 1.89664 0.00000 0.00000 0.00001 0.00002 1.89665 A35 1.89153 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98248 0.00000 0.00001 -0.00001 0.00000 1.98248 A37 2.10965 0.00000 -0.00006 0.00002 -0.00004 2.10961 A38 2.19077 -0.00000 0.00006 -0.00002 0.00004 2.19081 A39 2.08240 0.00000 0.00001 0.00000 0.00001 2.08242 A40 2.04265 0.00000 0.00000 0.00001 0.00001 2.04266 A41 2.15813 -0.00001 -0.00002 -0.00001 -0.00003 2.15810 A42 2.13389 -0.00000 -0.00001 0.00000 -0.00001 2.13388 A43 2.05562 -0.00000 -0.00001 -0.00001 -0.00002 2.05560 A44 2.09365 0.00000 0.00002 0.00000 0.00003 2.09367 A45 2.00060 0.00000 -0.00002 0.00001 -0.00001 2.00059 A46 2.07653 0.00000 -0.00002 0.00001 -0.00001 2.07652 A47 2.20605 -0.00001 0.00004 -0.00002 0.00002 2.20607 A48 2.04875 0.00000 -0.00001 0.00001 -0.00000 2.04875 A49 2.11076 0.00000 -0.00003 0.00002 -0.00001 2.11075 A50 2.12367 -0.00000 0.00004 -0.00003 0.00002 2.12369 A51 2.06690 -0.00000 -0.00001 -0.00000 -0.00001 2.06689 A52 2.12178 0.00000 -0.00001 0.00000 -0.00000 2.12177 A53 2.09451 0.00000 0.00001 0.00000 0.00001 2.09452 A54 1.92724 -0.00000 -0.00001 -0.00001 -0.00002 1.92722 A55 2.14388 0.00001 0.00005 0.00002 0.00007 2.14396 A56 2.21204 -0.00001 -0.00004 -0.00001 -0.00005 2.21199 A57 1.92223 -0.00001 -0.00001 -0.00002 -0.00003 1.92220 A58 2.10731 0.00001 -0.00001 0.00001 0.00001 2.10731 A59 2.25364 0.00000 0.00001 0.00001 0.00002 2.25366 A60 2.06913 -0.00001 -0.00001 -0.00001 -0.00002 2.06911 A61 2.08513 0.00000 -0.00001 0.00001 -0.00000 2.08512 A62 2.12893 0.00000 0.00002 0.00000 0.00002 2.12895 A63 2.12540 -0.00000 0.00003 -0.00000 0.00003 2.12543 A64 2.08472 0.00000 -0.00001 -0.00000 -0.00001 2.08471 A65 2.07306 0.00000 -0.00003 0.00001 -0.00002 2.07304 A66 2.00244 0.00000 -0.00002 -0.00000 -0.00002 2.00242 A67 2.12291 -0.00000 0.00003 -0.00002 0.00001 2.12292 A68 2.15782 0.00000 -0.00001 0.00002 0.00001 2.15783 A69 2.10938 -0.00000 0.00001 -0.00000 0.00001 2.10939 A70 2.10107 0.00000 0.00003 0.00000 0.00003 2.10111 A71 2.07272 0.00000 -0.00004 0.00000 -0.00004 2.07267 A72 2.10973 -0.00000 0.00001 -0.00001 0.00000 2.10973 A73 2.07301 0.00000 0.00001 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0.00003 0.00001 0.00214 D80 -3.13937 0.00000 -0.00002 0.00002 0.00001 -3.13937 D81 -0.00049 0.00000 0.00002 0.00001 0.00003 -0.00046 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00001 0.00001 0.00002 3.13249 D84 -0.00798 -0.00000 -0.00001 -0.00000 -0.00001 -0.00799 D85 0.00161 0.00000 -0.00016 0.00022 0.00006 0.00167 D86 -3.13574 -0.00000 -0.00026 0.00003 -0.00022 -3.13597 D87 3.13924 0.00000 0.00002 0.00012 0.00014 3.13937 D88 0.00188 -0.00000 -0.00007 -0.00007 -0.00014 0.00174 D89 -3.04973 -0.00000 -0.00177 -0.00029 -0.00206 -3.05179 D90 0.09236 -0.00000 -0.00176 -0.00027 -0.00203 0.09033 D91 0.09599 -0.00000 -0.00196 -0.00018 -0.00215 0.09384 D92 -3.04511 -0.00000 -0.00195 -0.00016 -0.00211 -3.04722 D93 -3.14157 0.00000 0.00000 0.00001 0.00002 -3.14155 D94 0.00154 -0.00000 0.00000 -0.00001 -0.00000 0.00154 D95 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D96 -3.14014 0.00000 0.00000 -0.00000 0.00000 -3.14014 D97 3.14080 -0.00000 -0.00000 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0.00000 -0.00001 -0.00000 -0.00001 3.14011 D116 -0.00027 -0.00000 -0.00002 -0.00000 -0.00003 -0.00030 D117 -0.00074 0.00000 0.00001 0.00000 0.00002 -0.00072 D118 -3.14100 -0.00000 -0.00002 -0.00001 -0.00003 -3.14103 D119 3.13750 0.00000 0.00008 0.00002 0.00010 3.13760 D120 -0.00276 0.00000 0.00005 0.00000 0.00005 -0.00271 D121 0.00158 -0.00000 -0.00003 -0.00001 -0.00004 0.00154 D122 -3.14134 0.00000 -0.00000 0.00001 0.00001 -3.14134 D123 -3.14121 -0.00000 -0.00002 -0.00000 -0.00003 -3.14124 D124 -0.00095 0.00000 0.00001 0.00001 0.00002 -0.00093 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.007218 0.000006 NO RMS Displacement 0.001125 0.000004 NO Predicted change in Energy=-2.313366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748783 -1.704569 2.571031 2 9 0 -3.564749 -1.110181 1.739455 3 9 0 -6.999807 -1.094957 -1.432336 4 8 0 -0.862130 0.277370 -1.257204 5 7 0 -2.124453 2.034371 0.722482 6 7 0 1.547730 -1.024512 0.235812 7 7 0 -1.820692 2.733557 -0.390970 8 7 0 -3.502037 3.734317 0.725918 9 7 0 8.642509 0.947571 -1.673096 10 6 0 -1.552187 -0.213340 -0.137454 11 6 0 -0.886148 -1.565764 0.263737 12 6 0 -1.425607 0.802016 1.021160 13 6 0 -3.028562 -0.455004 -0.473975 14 6 0 -0.803270 -2.517642 -0.930691 15 6 0 0.477152 -1.386297 0.874273 16 6 0 -3.962299 -0.887880 0.467711 17 6 0 -3.505996 -0.251348 -1.770151 18 6 0 2.648292 -0.970194 1.060369 19 6 0 -5.297848 -1.110035 0.177870 20 6 0 -4.837876 -0.461166 -2.112403 21 6 0 -3.128738 2.641512 1.371683 22 6 0 2.400576 -1.307054 2.368000 23 6 0 -5.713041 -0.887421 -1.126212 24 6 0 3.943105 -0.567422 0.493870 25 6 0 -2.676695 3.741078 -0.345458 26 6 0 5.121994 -0.593835 1.253386 27 6 0 4.009537 -0.143533 -0.841039 28 6 0 6.330869 -0.204989 0.701935 29 6 0 5.213642 0.246957 -1.403937 30 6 0 6.383600 0.219230 -0.633541 31 6 0 7.628921 0.620725 -1.206975 32 1 0 -1.530141 -2.010580 1.028789 33 1 0 -0.367145 1.030902 1.169979 34 1 0 -1.840489 0.404262 1.947316 35 1 0 -0.145784 -2.104828 -1.697180 36 1 0 -1.793649 -2.678629 -1.364187 37 1 0 -0.405286 -3.484491 -0.611997 38 1 0 -1.056375 1.232316 -1.319449 39 1 0 -2.798049 0.074034 -2.524066 40 1 0 -5.986069 -1.444591 0.944822 41 1 0 -5.196397 -0.300081 -3.122749 42 1 0 -3.543249 2.262955 2.295754 43 1 0 3.083379 -1.339178 3.205009 44 1 0 -2.696434 4.503648 -1.111983 45 1 0 5.102337 -0.926991 2.285764 46 1 0 3.098474 -0.124323 -1.428477 47 1 0 7.237197 -0.230046 1.297408 48 1 0 5.254702 0.574878 -2.437228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432987 0.000000 3 F 8.742952 4.675480 0.000000 4 O 4.602011 4.267249 6.291664 0.000000 5 N 5.064808 3.605121 6.181020 2.932519 0.000000 6 N 2.560086 5.329702 8.709079 3.119522 4.804012 7 N 5.922213 4.728083 6.524201 2.775258 1.349410 8 N 7.145305 4.949783 6.341478 4.780415 2.188051 9 N 9.346516 12.841223 15.776943 9.537311 11.083654 10 C 3.854103 2.894395 5.668380 1.403857 2.473698 11 C 2.831232 3.091958 6.362007 2.389766 3.834685 12 C 3.662381 2.957765 6.378860 2.404934 1.447858 13 C 5.010171 2.369816 4.135067 2.417281 2.906185 14 C 3.915611 4.091014 6.377519 2.814635 5.019893 15 C 1.747589 4.142673 7.830085 3.017393 4.300274 16 C 5.223527 1.350850 3.588803 3.734193 3.461523 17 C 6.249868 3.613638 3.610057 2.744574 3.653271 18 C 2.535654 6.251611 9.965689 4.387554 5.649839 19 C 6.530117 2.332848 2.343001 4.864147 4.500480 20 C 7.395361 4.108392 2.353323 4.133202 4.650477 21 C 5.946598 3.794808 6.067034 4.199730 1.341146 22 C 1.711041 6.001578 10.141733 5.128134 5.860779 23 C 7.489493 3.588429 1.338861 4.990515 4.983222 24 C 3.976354 7.629806 11.123663 5.183648 6.605819 25 C 7.063630 5.354458 6.577069 4.015122 2.087658 26 C 4.700520 8.715640 12.425871 6.547656 7.726598 27 C 4.971074 8.059974 11.066187 4.907494 6.694303 28 C 6.074697 9.990950 13.529748 7.470618 8.746863 29 C 6.288385 9.422467 12.286980 6.077620 7.846282 30 C 6.761763 10.313491 13.471478 7.272753 8.804572 31 C 8.186368 11.703664 14.730718 8.498139 10.042385 32 H 2.768691 2.335678 6.067350 3.302532 4.099836 33 H 3.269716 3.890143 7.435289 2.589216 2.072519 34 H 3.397133 2.304304 6.347304 3.352945 2.058667 35 H 4.379278 4.948647 6.933081 2.526183 5.186796 36 H 4.785258 3.902489 5.442127 3.101145 5.164879 37 H 3.825136 4.598791 7.061907 3.844035 5.932470 38 H 5.198049 4.597405 6.383834 0.976487 2.439993 39 H 6.457821 4.490858 4.495907 2.322513 3.851847 40 H 6.933280 2.570226 2.607832 5.836851 5.202374 41 H 8.350860 5.192260 2.596462 4.753901 5.447229 42 H 5.851372 3.418768 6.092784 4.873854 2.130826 43 H 2.446585 6.811600 11.101137 6.171841 6.683209 44 H 7.998504 6.356080 7.068665 4.609467 3.128858 45 H 4.431641 8.686219 12.661531 7.041163 7.964924 46 H 4.900438 7.443538 10.144823 3.984605 6.046946 47 H 6.774647 10.846754 14.522116 8.507797 9.648762 48 H 7.112091 9.902870 12.408511 6.236714 8.158787 6 7 8 9 10 6 N 0.000000 7 N 5.085489 0.000000 8 N 6.956062 2.252972 0.000000 9 N 7.607163 10.691686 12.689019 0.000000 10 C 3.225958 2.969944 4.486794 10.374860 0.000000 11 C 2.493491 4.448165 5.928519 10.043081 1.560003 12 C 3.576829 2.425089 3.605152 10.423395 1.545755 13 C 4.665896 3.410683 4.383415 11.816049 1.533406 14 C 3.019498 5.376015 7.008187 10.088687 2.549492 15 C 1.297944 4.884068 6.486651 8.866177 2.552966 16 C 5.516599 4.294022 4.652227 12.916390 2.574854 17 C 5.491977 3.694868 4.702755 12.207907 2.546471 18 C 1.376257 5.982974 7.750538 6.861507 4.433016 19 C 6.846357 5.214153 5.195482 14.212437 3.864385 20 C 6.826964 4.719426 5.238569 13.560911 3.841562 21 C 6.049735 2.196909 1.323097 12.276090 3.593493 22 C 2.313742 6.462009 7.934273 7.770168 4.806022 23 C 7.388687 5.366791 5.447879 14.482683 4.329520 24 C 2.452213 6.700802 8.601682 5.392156 5.542758 25 C 6.394880 1.322842 1.352436 11.734167 4.116456 26 C 3.741163 7.872504 9.663593 4.830555 6.828169 27 C 2.827761 6.517037 8.597489 4.831899 5.606485 28 C 4.875173 8.733695 10.592674 3.508967 7.927623 29 C 4.212401 7.529351 9.626059 3.510048 6.898716 30 C 5.068363 8.584351 10.579687 2.591105 7.963035 31 C 6.462920 9.717258 11.718735 1.162522 9.280748 32 H 3.327827 4.960541 6.081442 10.933145 2.142587 33 H 2.960429 2.729175 4.163315 9.447956 2.159130 34 H 4.055942 3.300544 3.916863 11.103865 2.193358 35 H 2.787747 5.284077 7.157615 9.303323 2.826383 36 H 4.057204 5.499058 6.957945 11.052517 2.764204 37 H 3.253391 6.380936 7.968129 10.130731 3.498714 38 H 3.780670 1.923533 4.052752 9.709505 1.932062 39 H 5.263984 3.546602 4.945267 11.505372 2.707522 40 H 7.578739 6.049102 5.747993 15.052284 4.727221 41 H 7.568882 5.297259 5.827475 13.970449 4.711664 42 H 6.400692 3.226012 2.151973 12.883116 4.002108 43 H 3.357583 7.319026 8.674903 7.741386 5.824778 44 H 7.098593 2.102381 2.149127 11.896729 4.950655 45 H 4.104516 8.276041 9.909398 5.631995 7.117863 46 H 2.446428 5.782914 7.943379 5.652001 4.827350 47 H 5.841935 9.678787 11.461846 3.490785 8.905749 48 H 4.841987 7.675172 9.831990 3.492854 7.228000 11 12 13 14 15 11 C 0.000000 12 C 2.543833 0.000000 13 C 2.523478 2.526855 0.000000 14 C 1.529575 3.900917 3.068386 0.000000 15 C 1.504510 2.903580 3.869769 2.485421 0.000000 16 C 3.156555 3.097880 1.394998 3.819832 4.485804 17 C 3.567630 3.637171 1.396241 3.625673 4.913914 18 C 3.671730 4.442851 5.903077 4.274599 2.218474 19 C 4.436006 4.400151 2.450230 4.838543 5.823394 20 C 4.741553 4.801919 2.440922 4.680127 6.166492 21 C 4.894684 2.531259 3.606231 6.109468 5.428914 22 C 3.911191 4.571852 6.186951 4.755157 2.436609 23 C 5.068629 5.084043 2.796216 5.177036 6.524516 24 C 4.936733 5.565650 7.039425 5.325486 3.581633 25 C 5.633804 3.474328 4.212770 6.559253 6.142025 26 C 6.166184 6.698761 8.332743 6.601513 4.727185 27 C 5.216417 5.822597 7.054544 5.367266 4.118799 28 C 7.357246 7.828083 9.436325 7.675270 5.974211 29 C 6.578338 7.090050 8.324152 6.638539 5.503826 30 C 7.539267 8.003836 9.437629 7.696094 6.303756 31 C 8.913481 9.326411 10.736687 9.001529 7.714113 32 H 1.094483 2.814548 2.631232 2.150585 2.107802 33 H 2.798806 1.093105 3.463184 4.146708 2.577427 34 H 2.761559 1.090000 2.830637 4.230398 3.119132 35 H 2.164237 4.180557 3.539570 1.090967 2.741661 36 H 2.170751 4.235590 2.694809 1.093017 3.440546 37 H 2.163251 4.699191 4.009791 1.093048 2.718477 38 H 3.219426 2.408307 2.729725 3.778542 3.744497 39 H 3.757146 3.870683 2.129762 3.637963 4.940467 40 H 5.146625 5.084377 3.426240 5.615193 6.463869 41 H 5.625698 5.710119 3.426296 5.387231 7.024614 42 H 5.084128 2.871121 3.914537 6.385259 5.612599 43 H 4.945662 5.448381 7.188360 5.796450 3.496708 44 H 6.481319 4.457285 5.010548 7.274301 6.979134 45 H 6.352841 6.870425 8.599446 6.910279 4.857531 46 H 4.562736 5.227441 6.209750 4.604278 3.710333 47 H 8.297069 8.728438 10.419895 8.651394 6.871257 48 H 7.041847 7.525860 8.574817 6.966517 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370951 0.000000 18 C 6.637616 6.812037 0.000000 19 C 1.384576 2.782600 7.996218 0.000000 20 C 2.757845 1.391066 8.146675 2.424450 0.000000 21 C 3.737459 4.287434 6.820222 4.494923 4.968563 22 C 6.653795 7.288786 1.372857 8.006324 8.554808 23 C 2.367633 2.385434 8.642910 1.386568 1.385706 24 C 7.911940 7.791969 1.469587 9.262261 9.160217 25 C 4.872502 4.319370 7.247615 5.538738 5.044963 26 C 9.122945 9.148840 2.509601 10.487912 10.514045 27 C 8.112772 7.573514 2.480264 9.412743 8.943936 28 C 10.318455 10.142843 3.778278 11.675650 11.520720 29 C 9.433389 8.741539 3.759691 10.716107 10.101306 30 C 10.463082 9.965813 4.270431 11.784801 11.338937 31 C 11.808339 11.183204 5.698994 13.115437 12.546367 32 H 2.736906 3.851358 4.306125 3.966189 4.817560 33 H 4.135220 4.487863 3.620672 5.466235 5.743495 34 H 2.891529 4.125930 4.777548 4.168616 5.120021 35 H 4.553406 3.838194 4.086359 5.572180 4.988964 36 H 3.356438 2.998104 5.341166 4.137371 3.839830 37 H 4.534369 4.626979 4.294513 5.495370 5.571317 38 H 4.016662 2.899144 4.923327 5.071358 4.218579 39 H 3.351341 1.084182 6.603122 3.866713 2.148673 40 H 2.152489 3.865963 8.648156 1.083417 3.410586 41 H 3.841862 2.165491 8.915530 3.400059 1.084105 42 H 3.666757 4.780657 7.093279 4.352138 5.341230 43 H 7.572189 8.327992 2.219218 8.914092 9.580817 44 H 5.759030 4.868117 7.952871 6.320167 5.498726 45 H 9.245241 9.539934 2.743319 10.613226 10.879739 46 H 7.350719 6.614522 2.666930 8.605243 7.972884 47 H 11.249438 11.172581 4.654251 12.615669 12.549407 48 H 9.774019 8.824822 4.627505 11.001545 10.150815 21 22 23 24 25 21 C 0.000000 22 C 6.867106 0.000000 23 C 5.037010 8.844004 0.000000 24 C 7.815291 2.537482 9.796337 0.000000 25 C 2.088531 7.656708 5.590347 7.942883 0.000000 26 C 8.863185 3.026079 11.097147 1.402620 9.064619 27 C 7.975437 3.773655 9.755164 1.402169 7.748645 28 C 9.901278 4.408800 12.200968 2.424060 9.889625 29 C 9.112260 4.955380 10.988920 2.424695 8.694060 30 C 10.018630 5.215675 12.157143 2.801052 9.724986 31 C 11.245457 6.620602 13.427174 4.229635 10.802062 32 H 4.931029 4.211767 4.837578 5.685531 6.023679 33 H 3.203303 3.815963 6.126260 4.646505 3.869835 34 H 2.645039 4.592626 5.109959 6.042072 4.134053 35 H 6.390906 4.862724 5.727341 4.887057 6.512087 36 H 6.129547 5.779443 4.315866 6.389046 6.559742 37 H 6.991431 4.636214 5.931396 5.351704 7.578865 38 H 3.677325 5.656518 5.120075 5.614443 3.141335 39 H 4.677410 7.270861 3.372769 7.413674 4.267115 40 H 5.004278 8.507654 2.161981 9.978040 6.285535 41 H 5.755702 9.427424 2.144307 9.832694 5.513004 42 H 1.081217 6.933919 5.132515 8.203859 3.148295 43 H 7.602459 1.080664 9.815323 2.947034 8.461281 44 H 3.134172 8.476677 6.177682 8.507525 1.081417 45 H 9.017781 2.729601 11.340880 2.164254 9.446033 46 H 7.366745 4.037221 8.849661 2.145962 7.033267 47 H 10.756578 5.069419 13.191465 3.407424 10.805281 48 H 9.437206 5.897281 11.142194 3.408294 8.792462 26 27 28 29 30 26 C 0.000000 27 C 2.413907 0.000000 28 C 1.384442 2.788033 0.000000 29 C 2.788673 1.385353 2.426344 0.000000 30 C 2.411062 2.410565 1.402227 1.401099 0.000000 31 C 3.716615 3.717249 2.451670 2.451952 1.428584 32 H 6.805036 6.137602 8.072328 7.516199 8.388247 33 H 5.725152 4.957705 6.827143 6.195546 7.034490 34 H 7.067807 6.503677 8.288139 7.811300 8.621525 35 H 6.224020 4.674009 7.163252 5.860063 7.011806 36 H 7.682718 6.354318 8.740454 7.593599 8.706251 37 H 6.510482 5.541221 7.606401 6.791409 7.733497 38 H 6.937330 5.271176 7.792510 6.347533 7.539896 39 H 8.800129 7.015921 9.686180 8.091464 9.375385 40 H 11.144867 10.236904 12.381542 11.567694 12.580471 41 H 11.211870 9.485775 12.145579 10.565154 11.855891 42 H 9.183365 8.524977 10.301903 9.717772 10.549877 43 H 2.918958 4.319472 4.254169 5.319420 5.296655 44 H 9.628453 8.163317 10.341845 8.987433 10.051475 45 H 1.084981 3.403662 2.130514 3.873556 3.387890 46 H 3.392265 1.084200 3.872149 2.147647 3.397352 47 H 2.146710 3.872755 1.084733 3.408749 2.158482 48 H 3.873517 2.148108 3.408911 1.084854 2.157355 31 32 33 34 35 31 C 0.000000 32 H 9.788301 0.000000 33 H 8.351960 3.259311 0.000000 34 H 9.983293 2.602205 1.779796 0.000000 35 H 8.253180 3.058796 4.254692 4.738134 0.000000 36 H 9.984752 2.498411 4.713548 4.524650 1.776397 37 H 9.041863 2.475862 4.854449 4.871580 1.774383 38 H 8.707529 4.031755 2.590919 3.460096 3.479711 39 H 10.524035 4.309986 4.524474 4.584673 3.530678 40 H 13.937853 4.492515 6.144191 4.648558 6.443991 41 H 13.000263 5.796766 6.597022 6.120766 5.549598 42 H 11.823004 4.890900 3.587890 2.544708 6.823768 43 H 6.630896 5.145025 4.654540 5.372695 5.919896 44 H 11.031730 6.955452 4.763707 5.186224 7.107758 45 H 4.580205 6.836953 5.915535 7.077402 6.692826 46 H 4.596641 5.569578 4.482972 6.005726 3.810487 47 H 2.673798 8.950345 7.709231 9.122999 8.184789 48 H 2.674423 8.045618 6.695152 8.342367 6.074023 36 37 38 39 40 36 H 0.000000 37 H 1.772782 0.000000 38 H 3.980083 4.813801 0.000000 39 H 3.151395 4.695149 2.413742 0.000000 40 H 4.942749 6.142477 6.049351 4.950038 0.000000 41 H 4.508738 6.276869 4.768638 2.500090 4.298677 42 H 6.393396 7.164842 4.507377 5.345779 4.640936 43 H 6.815943 5.598454 6.649877 8.331306 9.347430 44 H 7.243185 8.325246 3.665304 4.650353 7.101669 45 H 7.996562 6.728428 7.455864 9.303366 11.181181 46 H 5.519192 4.922774 4.372085 6.000721 9.481803 47 H 9.728094 8.523191 8.818717 10.742546 13.283607 48 H 7.836834 7.200376 6.442930 8.068779 11.910981 41 42 43 44 45 41 H 0.000000 42 H 6.217895 0.000000 43 H 10.472579 7.596993 0.000000 44 H 5.776574 4.165390 9.283387 0.000000 45 H 11.649418 9.215314 2.256347 10.092441 0.000000 46 H 8.467959 7.980068 4.790125 7.422887 4.295967 47 H 13.196096 11.109894 4.703543 11.264548 2.453611 48 H 10.510041 10.131864 6.341379 8.967278 4.958375 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481084 4.304148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757965 0.0625452 0.0596773 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3266761949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000010 -0.000064 0.000045 Rot= 1.000000 -0.000049 -0.000005 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3362 2814. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850180 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 -0.000005269 0.000003756 -0.000008115 2 9 -0.000000369 -0.000000827 -0.000005946 3 9 0.000006187 0.000001113 0.000003672 4 8 0.000017179 0.000001225 -0.000002522 5 7 0.000020713 0.000002081 0.000009540 6 7 0.000011163 0.000003969 -0.000010751 7 7 0.000002647 -0.000011237 -0.000010752 8 7 -0.000011365 -0.000001348 0.000000559 9 7 0.000005106 0.000006123 -0.000004134 10 6 -0.000007652 -0.000002167 0.000004900 11 6 -0.000002911 -0.000008277 -0.000001829 12 6 -0.000004649 0.000002737 0.000009085 13 6 -0.000000015 0.000004014 -0.000015122 14 6 0.000001344 -0.000004159 -0.000009334 15 6 -0.000003229 -0.000007778 0.000019810 16 6 -0.000015962 -0.000006346 0.000013982 17 6 0.000001381 0.000000286 0.000002924 18 6 -0.000016368 -0.000000474 -0.000005149 19 6 0.000019973 -0.000000143 0.000015740 20 6 -0.000005622 0.000001283 0.000003795 21 6 -0.000008356 -0.000002261 -0.000003646 22 6 0.000008966 -0.000006673 0.000001260 23 6 -0.000008072 0.000005245 -0.000018292 24 6 0.000005376 0.000001959 0.000003348 25 6 -0.000002466 0.000005167 0.000028008 26 6 0.000006284 -0.000002477 0.000004662 27 6 0.000000771 0.000005121 -0.000018102 28 6 0.000000925 -0.000004311 0.000010700 29 6 -0.000004492 0.000001045 -0.000001409 30 6 0.000002841 0.000006304 -0.000010608 31 6 -0.000012926 -0.000007205 0.000007370 32 1 0.000003422 0.000002149 -0.000003258 33 1 -0.000000342 -0.000004054 -0.000001410 34 1 0.000001203 0.000001073 -0.000000111 35 1 0.000000138 0.000002196 -0.000002191 36 1 0.000001747 0.000003768 -0.000000455 37 1 -0.000002902 0.000003165 -0.000001772 38 1 -0.000007920 0.000004694 -0.000002034 39 1 0.000000310 0.000002046 0.000000948 40 1 -0.000003626 -0.000001986 -0.000001441 41 1 -0.000001681 0.000003071 -0.000001022 42 1 0.000003281 0.000002285 0.000003271 43 1 0.000001687 -0.000005229 -0.000002680 44 1 0.000001733 -0.000001401 0.000004799 45 1 0.000000478 -0.000000957 -0.000004173 46 1 0.000002658 0.000001568 0.000001328 47 1 0.000000656 -0.000001254 -0.000000955 48 1 -0.000001975 0.000003123 -0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028008 RMS 0.000007075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013658 RMS 0.000003495 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= -2.71D-08 DEPred=-2.31D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.47D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00274 0.00366 0.00489 0.00708 Eigenvalues --- 0.00800 0.00988 0.01295 0.01457 0.01533 Eigenvalues --- 0.01791 0.01814 0.02021 0.02053 0.02063 Eigenvalues --- 0.02073 0.02135 0.02142 0.02175 0.02181 Eigenvalues --- 0.02182 0.02185 0.02211 0.02215 0.02221 Eigenvalues --- 0.02238 0.02247 0.02270 0.02278 0.02287 Eigenvalues --- 0.02421 0.02478 0.02519 0.02890 0.02996 Eigenvalues --- 0.03892 0.04850 0.04943 0.05431 0.05622 Eigenvalues --- 0.05676 0.05704 0.05982 0.06037 0.06183 Eigenvalues --- 0.06836 0.08139 0.08619 0.09387 0.12811 Eigenvalues --- 0.14656 0.15649 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16059 0.16121 0.16252 0.16649 0.17063 Eigenvalues --- 0.17916 0.19006 0.20407 0.21991 0.22277 Eigenvalues --- 0.22699 0.22906 0.23505 0.24003 0.24220 Eigenvalues --- 0.24432 0.24751 0.24912 0.24979 0.25015 Eigenvalues --- 0.25166 0.25464 0.25762 0.25948 0.26664 Eigenvalues --- 0.27136 0.27935 0.28797 0.29437 0.30574 Eigenvalues --- 0.32004 0.33076 0.33663 0.34440 0.34480 Eigenvalues --- 0.34504 0.34637 0.34795 0.35106 0.35313 Eigenvalues --- 0.35402 0.35410 0.35474 0.35498 0.35534 Eigenvalues --- 0.35587 0.35635 0.35820 0.35938 0.36023 Eigenvalues --- 0.37252 0.41569 0.41781 0.42444 0.42826 Eigenvalues --- 0.42990 0.43945 0.45168 0.45510 0.46441 Eigenvalues --- 0.46767 0.47018 0.47536 0.47635 0.47785 Eigenvalues --- 0.48604 0.48797 0.49306 0.51346 0.52697 Eigenvalues --- 0.53320 0.54771 0.56438 0.57530 0.62512 Eigenvalues --- 0.63392 0.68300 1.27905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.59731948D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61829 -0.61829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073162 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30246 -0.00001 -0.00006 -0.00001 -0.00007 3.30240 R2 3.23340 0.00000 0.00001 0.00000 0.00001 3.23341 R3 2.55274 -0.00001 -0.00001 -0.00001 -0.00002 2.55272 R4 2.53008 -0.00001 0.00002 -0.00001 0.00001 2.53009 R5 2.65291 0.00001 0.00002 0.00002 0.00003 2.65294 R6 1.84529 0.00001 0.00001 0.00000 0.00001 1.84531 R7 2.55002 -0.00000 0.00002 -0.00001 0.00001 2.55003 R8 2.73606 -0.00001 0.00001 -0.00001 -0.00001 2.73605 R9 2.53440 0.00001 -0.00001 0.00001 -0.00001 2.53439 R10 2.45276 0.00001 0.00000 0.00001 0.00001 2.45277 R11 2.60075 -0.00001 -0.00001 -0.00000 -0.00002 2.60073 R12 2.49981 0.00001 0.00000 0.00001 0.00001 2.49982 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55573 -0.00000 -0.00002 -0.00000 -0.00002 2.55571 R15 2.19685 0.00001 -0.00001 0.00000 -0.00000 2.19684 R16 2.94798 0.00000 -0.00003 0.00001 -0.00002 2.94796 R17 2.92105 0.00001 0.00000 0.00000 0.00001 2.92106 R18 2.89772 0.00001 0.00002 0.00000 0.00002 2.89774 R19 2.89048 0.00000 0.00001 0.00000 0.00001 2.89049 R20 2.84311 0.00000 0.00001 0.00000 0.00001 2.84312 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05980 -0.00000 0.00001 -0.00000 0.00000 2.05980 R24 2.63617 0.00001 0.00002 0.00001 0.00003 2.63619 R25 2.63851 -0.00000 -0.00002 0.00000 -0.00002 2.63849 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.61647 -0.00001 0.00000 -0.00001 -0.00001 2.61645 R30 2.62873 0.00000 0.00001 0.00000 0.00002 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59432 0.00000 0.00001 0.00000 0.00001 2.59433 R33 2.77712 0.00001 0.00001 0.00001 0.00002 2.77714 R34 2.62023 0.00001 -0.00000 0.00002 0.00002 2.62025 R35 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 R36 2.61861 -0.00000 -0.00002 -0.00000 -0.00002 2.61859 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04216 0.00000 -0.00000 0.00000 -0.00000 2.04216 R40 2.65057 0.00001 0.00000 0.00000 0.00001 2.65058 R41 2.64971 0.00001 -0.00000 0.00001 0.00001 2.64973 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61622 -0.00000 -0.00001 -0.00000 -0.00002 2.61620 R44 2.05032 -0.00000 0.00001 -0.00000 0.00000 2.05032 R45 2.61794 -0.00001 0.00000 -0.00001 -0.00000 2.61794 R46 2.04884 -0.00000 -0.00000 -0.00000 -0.00001 2.04883 R47 2.64982 0.00001 0.00000 0.00001 0.00001 2.64984 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64769 0.00000 -0.00001 0.00000 -0.00001 2.64769 R50 2.05008 0.00000 0.00000 0.00000 0.00001 2.05008 R51 2.69963 -0.00001 0.00001 -0.00001 -0.00001 2.69963 A1 1.56333 -0.00000 0.00001 -0.00000 0.00001 1.56334 A2 1.87014 -0.00000 -0.00001 -0.00000 -0.00002 1.87013 A3 2.09738 0.00000 -0.00002 0.00000 -0.00002 2.09737 A4 1.91073 -0.00000 0.00000 0.00001 0.00001 1.91074 A5 2.27431 -0.00000 0.00001 -0.00002 -0.00000 2.27431 A6 1.95615 -0.00001 0.00001 -0.00001 -0.00000 1.95614 A7 1.79321 -0.00001 0.00000 -0.00002 -0.00002 1.79318 A8 1.79117 -0.00001 0.00002 -0.00003 -0.00000 1.79116 A9 1.87370 -0.00000 -0.00002 0.00000 -0.00001 1.87369 A10 1.90498 0.00000 -0.00001 -0.00002 -0.00003 1.90496 A11 1.93190 0.00000 -0.00001 0.00002 0.00001 1.93191 A12 1.91956 -0.00000 0.00002 0.00000 0.00003 1.91959 A13 1.90803 -0.00000 0.00003 -0.00001 0.00002 1.90805 A14 1.92502 0.00000 -0.00002 0.00000 -0.00001 1.92501 A15 1.94101 -0.00000 -0.00002 0.00000 -0.00001 1.94100 A16 1.96906 -0.00000 0.00002 -0.00000 0.00002 1.96908 A17 1.85552 -0.00000 0.00002 -0.00001 0.00001 1.85553 A18 1.91987 0.00000 0.00003 -0.00000 0.00002 1.91989 A19 1.90161 0.00000 -0.00002 0.00001 -0.00001 1.90160 A20 1.87339 0.00000 -0.00004 0.00001 -0.00003 1.87335 A21 1.94437 -0.00000 0.00002 -0.00004 -0.00001 1.94436 A22 1.89361 0.00000 -0.00001 0.00002 0.00001 1.89363 A23 1.87775 -0.00000 -0.00001 -0.00000 -0.00001 1.87774 A24 1.89535 -0.00000 0.00001 -0.00002 -0.00001 1.89534 A25 1.94551 0.00000 -0.00002 0.00003 0.00001 1.94553 A26 1.90635 0.00000 -0.00000 0.00001 0.00001 1.90636 A27 2.14744 -0.00001 -0.00002 -0.00002 -0.00004 2.14739 A28 2.10595 0.00000 0.00001 0.00001 0.00003 2.10597 A29 2.02979 0.00000 0.00001 0.00000 0.00002 2.02981 A30 1.92390 0.00000 -0.00001 0.00001 -0.00001 1.92389 A31 1.93079 -0.00000 -0.00001 -0.00001 -0.00002 1.93077 A32 1.92039 -0.00000 0.00002 -0.00001 0.00000 1.92039 A33 1.89986 0.00000 -0.00000 0.00000 -0.00000 1.89986 A34 1.89665 0.00000 0.00001 0.00001 0.00002 1.89667 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98248 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0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00030 0.00000 -0.00002 0.00000 -0.00002 -0.00031 D117 -0.00072 0.00000 0.00001 -0.00000 0.00001 -0.00071 D118 -3.14103 0.00000 -0.00002 0.00000 -0.00002 -3.14105 D119 3.13760 0.00000 0.00006 0.00000 0.00006 3.13766 D120 -0.00271 0.00000 0.00003 0.00000 0.00004 -0.00268 D121 0.00154 0.00000 -0.00003 0.00000 -0.00002 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14133 D123 -3.14124 0.00000 -0.00002 0.00000 -0.00001 -3.14125 D124 -0.00093 -0.00000 0.00001 -0.00000 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004691 0.000006 NO RMS Displacement 0.000732 0.000004 NO Predicted change in Energy=-1.298662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748868 -1.704908 2.570831 2 9 0 -3.564728 -1.110201 1.739376 3 9 0 -6.999778 -1.094525 -1.432415 4 8 0 -0.862012 0.277599 -1.257066 5 7 0 -2.124559 2.034296 0.722793 6 7 0 1.547775 -1.024429 0.235743 7 7 0 -1.820942 2.733556 -0.390660 8 7 0 -3.502511 3.733940 0.726249 9 7 0 8.642626 0.947399 -1.673165 10 6 0 -1.552134 -0.213265 -0.137400 11 6 0 -0.886106 -1.565730 0.263631 12 6 0 -1.425602 0.801973 1.021329 13 6 0 -3.028509 -0.454871 -0.474008 14 6 0 -0.803315 -2.517493 -0.930905 15 6 0 0.477217 -1.386370 0.874164 16 6 0 -3.962272 -0.887781 0.467661 17 6 0 -3.505917 -0.251083 -1.770161 18 6 0 2.648354 -0.970276 1.060275 19 6 0 -5.297823 -1.109831 0.177789 20 6 0 -4.837816 -0.460802 -2.112440 21 6 0 -3.129034 2.641163 1.371954 22 6 0 2.400699 -1.307502 2.367828 23 6 0 -5.712995 -0.887080 -1.126285 24 6 0 3.943178 -0.567454 0.493808 25 6 0 -2.677063 3.740979 -0.345031 26 6 0 5.121827 -0.592537 1.253751 27 6 0 4.009866 -0.144872 -0.841509 28 6 0 6.330710 -0.203753 0.702294 29 6 0 5.213988 0.245558 -1.404407 30 6 0 6.383706 0.219110 -0.633609 31 6 0 7.629039 0.620557 -1.207045 32 1 0 -1.530067 -2.010616 1.028667 33 1 0 -0.367152 1.030919 1.170138 34 1 0 -1.840439 0.404098 1.947454 35 1 0 -0.145739 -2.104684 -1.697317 36 1 0 -1.793705 -2.678264 -1.364455 37 1 0 -0.405504 -3.484440 -0.612301 38 1 0 -1.056370 1.232531 -1.319259 39 1 0 -2.797940 0.074318 -2.524040 40 1 0 -5.986078 -1.444420 0.944699 41 1 0 -5.196322 -0.299618 -3.122775 42 1 0 -3.543512 2.262520 2.296003 43 1 0 3.083556 -1.340002 3.204775 44 1 0 -2.696916 4.503588 -1.111514 45 1 0 5.101979 -0.924509 2.286508 46 1 0 3.098991 -0.126640 -1.429263 47 1 0 7.236845 -0.227767 1.298107 48 1 0 5.255234 0.572439 -2.438024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433069 0.000000 3 F 8.743001 4.675476 0.000000 4 O 4.601963 4.267239 6.291712 0.000000 5 N 5.064926 3.604912 6.180793 2.932550 0.000000 6 N 2.560067 5.329724 8.709095 3.119428 4.804067 7 N 5.922358 4.727824 6.523787 2.775235 1.349417 8 N 7.145472 4.949344 6.340724 4.780384 2.188048 9 N 9.346532 12.841287 15.776952 9.537291 11.083963 10 C 3.854106 2.894360 5.668378 1.403875 2.473688 11 C 2.831199 3.091981 6.362043 2.389761 3.834682 12 C 3.662476 2.957679 6.378793 2.404929 1.447856 13 C 5.010212 2.369822 4.135054 2.417313 2.906099 14 C 3.915575 4.090998 6.377499 2.814669 5.019879 15 C 1.747553 4.142726 7.830130 3.017361 4.300362 16 C 5.223587 1.350841 3.588799 3.734221 3.461331 17 C 6.249881 3.613640 3.610060 2.744632 3.653208 18 C 2.535648 6.251651 9.965711 4.387474 5.649960 19 C 6.530179 2.332847 2.342999 4.864174 4.500241 20 C 7.395395 4.108401 2.353321 4.133269 4.650357 21 C 5.946744 3.794412 6.066507 4.199710 1.341144 22 C 1.711048 6.001682 10.141803 5.128127 5.861034 23 C 7.489538 3.588432 1.338865 4.990552 4.983011 24 C 3.976360 7.629853 11.123687 5.183582 6.605979 25 C 7.063777 5.354125 6.576501 4.015124 2.087648 26 C 4.700514 8.715505 12.425811 6.547340 7.726078 27 C 4.971105 8.060229 11.066312 4.907786 6.695296 28 C 6.074690 9.990839 13.529685 7.470344 8.746477 29 C 6.288413 9.422701 12.287094 6.077870 7.847218 30 C 6.761781 10.313557 13.471502 7.272726 8.804846 31 C 8.186384 11.703732 14.730736 8.498122 10.042689 32 H 2.768623 2.335744 6.067445 3.302544 4.099791 33 H 3.269892 3.890105 7.435222 2.589150 2.072525 34 H 3.397207 2.304250 6.347295 3.352949 2.058656 35 H 4.379182 4.948671 6.933141 2.526290 5.186889 36 H 4.785246 3.902450 5.442063 3.101082 5.164717 37 H 3.825133 4.598705 7.061780 3.844094 5.932460 38 H 5.198100 4.597337 6.383736 0.976493 2.440047 39 H 6.457802 4.490853 4.495918 2.322577 3.851867 40 H 6.933373 2.570243 2.607813 5.836880 5.202119 41 H 8.350885 5.192269 2.596468 4.753977 5.447135 42 H 5.851542 3.418411 6.092341 4.873874 2.130845 43 H 2.446591 6.811745 11.101235 6.171885 6.683606 44 H 7.998657 6.355730 7.067989 4.609451 3.128846 45 H 4.431641 8.685945 12.661431 7.040680 7.963830 46 H 4.900486 7.443978 10.145045 3.985299 6.048675 47 H 6.774630 10.846538 14.521999 8.507396 9.647995 48 H 7.112122 9.903216 12.408680 6.237170 8.160217 6 7 8 9 10 6 N 0.000000 7 N 5.085577 0.000000 8 N 6.956153 2.252982 0.000000 9 N 7.607164 10.692121 12.689616 0.000000 10 C 3.225936 2.969874 4.486679 10.374915 0.000000 11 C 2.493504 4.448132 5.928414 10.043094 1.559994 12 C 3.576850 2.425082 3.605143 10.423563 1.545759 13 C 4.665890 3.410459 4.383085 11.816080 1.533415 14 C 3.019592 5.375960 7.008012 10.088719 2.549479 15 C 1.297952 4.884170 6.486732 8.866187 2.552979 16 C 5.516618 4.293727 4.651726 12.916442 2.574847 17 C 5.491950 3.694622 4.702392 12.207902 2.546489 18 C 1.376248 5.983160 7.750766 6.861521 4.433012 19 C 6.846376 5.213776 5.194812 14.212472 3.864371 20 C 6.826962 4.719108 5.238040 13.560911 3.841583 21 C 6.049800 2.196918 1.323096 12.276546 3.593400 22 C 2.313741 6.462327 7.934659 7.770191 4.806081 23 C 7.388691 5.366397 5.447196 14.482688 4.329513 24 C 2.452219 6.701047 8.601994 5.392158 5.542772 25 C 6.394972 1.322847 1.352425 11.734709 4.116384 26 C 3.741218 7.872041 9.663119 4.830556 6.827950 27 C 2.827717 6.518201 8.598771 4.831892 5.606807 28 C 4.875207 8.733371 10.592367 3.508977 7.927446 29 C 4.212371 7.530475 9.627350 3.510039 6.899002 30 C 5.068372 8.584738 10.580196 2.591101 7.963085 31 C 6.462924 9.717685 11.719308 1.162520 9.280805 32 H 3.327823 4.960470 6.081276 10.933135 2.142585 33 H 2.960490 2.729207 4.163392 9.448146 2.159128 34 H 4.055938 3.300536 3.916845 11.103995 2.193370 35 H 2.787771 5.284149 7.157592 9.303288 2.826438 36 H 4.057252 5.498802 6.957545 11.052500 2.764099 37 H 3.253634 6.380915 7.967947 10.130908 3.498697 38 H 3.780671 1.923523 4.052747 9.709639 1.932071 39 H 5.263923 3.546460 4.945062 11.505339 2.707542 40 H 7.578783 6.048721 5.747281 15.052342 4.727213 41 H 7.568874 5.296960 5.826970 13.970430 4.711691 42 H 6.400774 3.226032 2.151949 12.883548 4.002068 43 H 3.357583 7.319504 8.675498 7.741433 5.824886 44 H 7.098695 2.102372 2.149119 11.897358 4.950567 45 H 4.104630 8.274993 9.908219 5.631983 7.117473 46 H 2.446332 5.784908 7.945448 5.651986 4.827978 47 H 5.841986 9.678062 11.461061 3.490802 8.905450 48 H 4.841928 7.676874 9.833911 3.492854 7.228448 11 12 13 14 15 11 C 0.000000 12 C 2.543851 0.000000 13 C 2.523492 2.526856 0.000000 14 C 1.529582 3.900937 3.068331 0.000000 15 C 1.504517 2.903657 3.869803 2.485453 0.000000 16 C 3.156587 3.097824 1.395014 3.819811 4.485855 17 C 3.567634 3.637176 1.396230 3.625606 4.913928 18 C 3.671732 4.442916 5.903088 4.274658 2.218470 19 C 4.436041 4.400074 2.450224 4.838524 5.823444 20 C 4.741581 4.801907 2.440919 4.680085 6.166527 21 C 4.894594 2.531253 3.605981 6.109325 5.428984 22 C 3.911191 4.572037 6.187028 4.755147 2.436603 23 C 5.068657 5.083983 2.796199 5.177004 6.524554 24 C 4.936752 5.565734 7.039444 5.325566 3.581645 25 C 5.633752 3.474313 4.212517 6.559165 6.142119 26 C 6.166255 6.698320 8.332591 6.601930 4.727225 27 C 5.216389 5.823314 7.054777 5.366939 4.118794 28 C 7.357298 7.827748 9.436193 7.675614 5.974237 29 C 6.578317 7.090694 8.324362 6.638267 5.503824 30 C 7.539288 8.003989 9.437665 7.696145 6.303774 31 C 8.913497 9.326579 10.736723 9.001567 7.714127 32 H 1.094481 2.814537 2.631293 2.150584 2.107781 33 H 2.798867 1.093104 3.463179 4.146788 2.577567 34 H 2.761563 1.090001 2.830691 4.230397 3.119175 35 H 2.164239 4.180639 3.539595 1.090965 2.741636 36 H 2.170745 4.235507 2.694646 1.093017 3.440566 37 H 2.163257 4.699221 4.009685 1.093046 2.718579 38 H 3.219441 2.408332 2.729672 3.778563 3.744548 39 H 3.757123 3.870714 2.129749 3.637868 4.940450 40 H 5.146677 5.084299 3.426244 5.615194 6.463940 41 H 5.625722 5.710117 3.426293 5.387186 7.024642 42 H 5.084077 2.871156 3.914384 6.385149 5.612690 43 H 4.945654 5.448669 7.188480 5.796387 3.496698 44 H 6.481255 4.457265 5.010257 7.274195 6.979229 45 H 6.352980 6.869551 8.599178 6.910995 4.857619 46 H 4.562660 5.228734 6.210194 4.603535 3.710310 47 H 8.297145 8.727826 10.419668 8.651908 6.871293 48 H 7.041787 7.526843 8.575146 6.965997 6.134898 16 17 18 19 20 16 C 0.000000 17 C 2.370968 0.000000 18 C 6.637648 6.812023 0.000000 19 C 1.384568 2.782604 7.996248 0.000000 20 C 2.757863 1.391076 8.146682 2.424458 0.000000 21 C 3.737041 4.287192 6.820400 4.494400 4.968211 22 C 6.653886 7.288833 1.372862 8.006409 8.554870 23 C 2.367635 2.385427 8.642923 1.386576 1.385696 24 C 7.911980 7.791961 1.469598 9.262296 9.160227 25 C 4.872130 4.319092 7.247819 5.538238 5.044557 26 C 9.122826 9.148693 2.509619 10.487821 10.513946 27 C 8.113003 7.573682 2.480279 9.412927 8.944079 28 C 10.318353 10.142707 3.778287 11.675567 11.520624 29 C 9.433601 8.741691 3.759705 10.716277 10.101436 30 C 10.463138 9.965815 4.270449 11.784845 11.338949 31 C 11.808396 11.183206 5.699010 13.115478 12.546376 32 H 2.736989 3.851412 4.306101 3.966282 4.817642 33 H 4.135187 4.487843 3.620792 5.466176 5.743465 34 H 2.891524 4.125983 4.777578 4.168597 5.120064 35 H 4.553450 3.838220 4.086338 5.572228 4.989013 36 H 3.356362 2.997911 5.341201 4.137311 3.839691 37 H 4.534264 4.626856 4.294715 5.495252 5.571193 38 H 4.016600 2.899087 4.923365 5.071266 4.218512 39 H 3.351354 1.084182 6.603075 3.866717 2.148688 40 H 2.152488 3.865969 8.648213 1.083418 3.410588 41 H 3.841881 2.165500 8.915528 3.400069 1.084105 42 H 3.666414 4.780513 7.093462 4.351688 5.340981 43 H 7.572317 8.328078 2.219230 8.914209 9.580913 44 H 5.758626 4.867771 7.953098 6.319612 5.498225 45 H 9.245009 9.539703 2.743359 10.613055 10.879581 46 H 7.351128 6.614870 2.666945 8.605566 7.973161 47 H 11.249243 11.172365 4.654260 12.615508 12.549246 48 H 9.774337 8.825078 4.627514 11.001797 10.151022 21 22 23 24 25 21 C 0.000000 22 C 6.867435 0.000000 23 C 5.036521 8.844071 0.000000 24 C 7.815532 2.537492 9.796353 0.000000 25 C 2.088518 7.657051 5.589827 7.943163 0.000000 26 C 8.862702 3.026034 11.097057 1.402624 9.064113 27 C 7.976547 3.773721 9.755305 1.402175 7.749926 28 C 9.900947 4.408770 12.200879 2.424057 9.889276 29 C 9.113348 4.955437 10.989047 2.424700 8.695340 30 C 10.019024 5.215700 12.157160 2.801059 9.725450 31 C 11.245898 6.620625 13.427187 4.229639 10.802585 32 H 4.930881 4.211726 4.837668 5.685525 6.023577 33 H 3.203374 3.816238 6.126199 4.646629 3.869864 34 H 2.645021 4.592770 5.109960 6.042120 4.134030 35 H 6.390895 4.862639 5.727387 4.887060 6.512147 36 H 6.129220 5.779442 4.315773 6.389092 6.559438 37 H 6.991273 4.636270 5.931266 5.351946 7.578792 38 H 3.677336 5.656652 5.119975 5.614503 3.141349 39 H 4.677294 7.270876 3.372766 7.413632 4.266977 40 H 5.003722 8.507765 2.161984 9.978100 6.285010 41 H 5.755386 9.427475 2.144303 9.832694 5.512618 42 H 1.081217 6.934252 5.132123 8.204095 3.148275 43 H 7.602972 1.080662 9.815422 2.947053 8.461810 44 H 3.134161 8.477043 6.177075 8.507841 1.081417 45 H 9.016652 2.729508 11.340732 2.164274 9.444855 46 H 7.368571 4.037320 8.849924 2.145966 7.035399 47 H 10.755820 5.069363 13.191312 3.407422 10.804463 48 H 9.438829 5.897353 11.142392 3.408297 8.794408 26 27 28 29 30 26 C 0.000000 27 C 2.413912 0.000000 28 C 1.384433 2.788030 0.000000 29 C 2.788674 1.385352 2.426343 0.000000 30 C 2.411066 2.410565 1.402234 1.401096 0.000000 31 C 3.716615 3.717245 2.451677 2.451948 1.428580 32 H 6.805093 6.137541 8.072365 7.516145 8.388244 33 H 5.724639 4.958578 6.826760 6.196305 7.034673 34 H 7.067365 6.504287 8.287797 7.811853 8.621640 35 H 6.224359 4.673578 7.163524 5.859702 7.011787 36 H 7.683088 6.353974 8.740754 7.593292 8.706260 37 H 6.511270 5.540825 7.607079 6.791098 7.733700 38 H 6.936957 5.271834 7.792211 6.348130 7.540018 39 H 8.799949 7.016065 9.686011 8.091593 9.375357 40 H 11.144809 10.237102 12.381489 11.567878 12.580538 41 H 11.211778 9.485886 12.145485 10.565252 11.855888 42 H 9.182904 8.526021 10.301586 9.718795 10.550252 43 H 2.918861 4.319583 4.254114 5.319521 5.296699 44 H 9.627964 8.164680 10.341517 8.988826 10.052006 45 H 1.084982 3.403679 2.130493 3.873559 3.387886 46 H 3.392269 1.084196 3.872143 2.147641 3.397346 47 H 2.146702 3.872754 1.084735 3.408750 2.158489 48 H 3.873521 2.148101 3.408918 1.084858 2.157360 31 32 33 34 35 31 C 0.000000 32 H 9.788294 0.000000 33 H 8.352154 3.259343 0.000000 34 H 9.983423 2.602180 1.779803 0.000000 35 H 8.253150 3.058791 4.254802 4.738180 0.000000 36 H 9.984744 2.498458 4.713519 4.524586 1.776396 37 H 9.042047 2.475798 4.854589 4.871561 1.774392 38 H 8.707666 4.031767 2.590901 3.460127 3.479826 39 H 10.524008 4.310008 4.524463 4.584737 3.530678 40 H 13.937917 4.492623 6.144140 4.648533 6.444048 41 H 13.000255 5.796845 6.596993 6.120816 5.549647 42 H 11.823421 4.890786 3.587990 2.544735 6.823777 43 H 6.630940 5.144966 4.654933 5.372938 5.919763 44 H 11.032334 6.955340 4.763734 5.186198 7.107807 45 H 4.580193 6.837092 5.914506 7.076533 6.693447 46 H 4.596631 5.569467 4.484527 6.006818 3.809565 47 H 2.673809 8.950413 7.708530 9.122389 8.185227 48 H 2.674430 8.045522 6.696288 8.343220 6.073397 36 37 38 39 40 36 H 0.000000 37 H 1.772783 0.000000 38 H 3.979953 4.813859 0.000000 39 H 3.151163 4.695024 2.413715 0.000000 40 H 4.942727 6.142372 6.049264 4.950044 0.000000 41 H 4.508597 6.276744 4.768580 2.500110 4.298678 42 H 6.393131 7.164696 4.507424 5.345738 4.640426 43 H 6.815900 5.598412 6.650098 8.331363 9.347572 44 H 7.242842 8.325165 3.665291 4.650147 7.101084 45 H 7.997228 6.729689 7.455176 9.303104 11.181045 46 H 5.518465 4.921761 4.373383 6.001059 9.482126 47 H 9.728567 8.524147 8.818191 10.742298 13.283480 48 H 7.836273 7.199687 6.443889 8.069023 11.911240 41 42 43 44 45 41 H 0.000000 42 H 6.217676 0.000000 43 H 10.472663 7.597503 0.000000 44 H 5.776071 4.165367 9.283951 0.000000 45 H 11.649285 9.214215 2.256077 10.091261 0.000000 46 H 8.468183 7.981763 4.790282 7.425127 4.295988 47 H 13.195947 11.109159 4.703431 11.263729 2.453576 48 H 10.510205 10.133376 6.341514 8.969406 4.958381 46 47 48 46 H 0.000000 47 H 4.956875 0.000000 48 H 2.481067 4.304159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758098 0.0625430 0.0596772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3309063807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000012 -0.000019 0.000001 Rot= 1.000000 -0.000024 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3195 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2884 1263. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850181 A.U. after 6 cycles NFock= 6 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 0.000004142 -0.000009499 0.000002331 2 9 0.000000113 -0.000002226 -0.000001611 3 9 0.000008842 0.000001937 0.000003227 4 8 0.000006663 0.000000862 0.000001685 5 7 0.000012171 -0.000012539 -0.000005591 6 7 0.000005496 -0.000001623 -0.000012059 7 7 0.000012517 0.000009365 0.000016014 8 7 -0.000002887 0.000007871 0.000009723 9 7 0.000008677 0.000005640 -0.000005761 10 6 -0.000004526 0.000005023 -0.000005275 11 6 -0.000002532 -0.000008723 -0.000000975 12 6 -0.000006275 -0.000000940 0.000011756 13 6 0.000002827 0.000001785 0.000002339 14 6 0.000002286 -0.000000384 -0.000004286 15 6 -0.000005010 0.000005858 0.000004272 16 6 -0.000010069 -0.000001695 -0.000000539 17 6 -0.000002099 -0.000000429 -0.000001169 18 6 -0.000004544 -0.000007494 -0.000002926 19 6 0.000015745 -0.000000964 0.000012348 20 6 0.000003196 0.000003785 0.000001740 21 6 -0.000004902 0.000003781 0.000003697 22 6 -0.000000354 0.000004353 -0.000000951 23 6 -0.000015344 0.000000977 -0.000010869 24 6 0.000000891 0.000001197 0.000001255 25 6 -0.000015352 -0.000008555 -0.000001313 26 6 0.000001040 -0.000004293 0.000005686 27 6 0.000001177 0.000003500 -0.000009817 28 6 0.000008034 -0.000001123 0.000004685 29 6 -0.000004753 0.000002502 -0.000005253 30 6 0.000002028 0.000003116 -0.000005462 31 6 -0.000015346 -0.000005105 0.000009026 32 1 -0.000000804 0.000001903 -0.000003860 33 1 -0.000000210 -0.000003908 -0.000000941 34 1 0.000003043 0.000000579 -0.000000664 35 1 0.000000870 0.000001810 -0.000003407 36 1 0.000002506 0.000002526 -0.000000454 37 1 -0.000001170 0.000002437 -0.000002248 38 1 -0.000006736 -0.000001600 -0.000000885 39 1 -0.000000509 0.000002781 0.000000181 40 1 -0.000003151 -0.000001420 -0.000001854 41 1 -0.000001617 0.000002976 -0.000000454 42 1 0.000004425 -0.000002812 0.000001924 43 1 -0.000000370 -0.000003604 -0.000001595 44 1 0.000001565 0.000000233 0.000005356 45 1 0.000000647 -0.000000497 -0.000005650 46 1 0.000000881 0.000001220 0.000001005 47 1 -0.000000274 -0.000001191 -0.000002095 48 1 -0.000000948 0.000002607 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016014 RMS 0.000005522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010931 RMS 0.000002833 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= -1.07D-08 DEPred=-1.30D-08 R= 8.26D-01 Trust test= 8.26D-01 RLast= 3.03D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00262 0.00361 0.00502 0.00643 Eigenvalues --- 0.00803 0.00989 0.01313 0.01336 0.01522 Eigenvalues --- 0.01798 0.01815 0.01977 0.02059 0.02067 Eigenvalues --- 0.02074 0.02135 0.02142 0.02176 0.02181 Eigenvalues --- 0.02182 0.02187 0.02211 0.02214 0.02217 Eigenvalues --- 0.02239 0.02248 0.02271 0.02279 0.02287 Eigenvalues --- 0.02420 0.02483 0.02524 0.02905 0.03870 Eigenvalues --- 0.04183 0.04889 0.04999 0.05507 0.05622 Eigenvalues --- 0.05700 0.05883 0.06078 0.06208 0.06275 Eigenvalues --- 0.06831 0.08176 0.08608 0.09392 0.12744 Eigenvalues --- 0.14712 0.15714 0.15958 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16068 0.16110 0.16294 0.16702 0.17216 Eigenvalues --- 0.17934 0.19002 0.21280 0.21992 0.22269 Eigenvalues --- 0.22685 0.23041 0.23483 0.24062 0.24236 Eigenvalues --- 0.24397 0.24744 0.24883 0.24982 0.25013 Eigenvalues --- 0.25172 0.25419 0.25857 0.26107 0.26728 Eigenvalues --- 0.27405 0.27904 0.28905 0.29558 0.30950 Eigenvalues --- 0.31936 0.33192 0.33640 0.34439 0.34478 Eigenvalues --- 0.34523 0.34607 0.34791 0.35097 0.35306 Eigenvalues --- 0.35401 0.35410 0.35478 0.35496 0.35544 Eigenvalues --- 0.35624 0.35753 0.35802 0.35960 0.36075 Eigenvalues --- 0.37309 0.41560 0.41757 0.42448 0.42897 Eigenvalues --- 0.43220 0.44173 0.45172 0.45556 0.46405 Eigenvalues --- 0.46770 0.46981 0.47520 0.47632 0.47780 Eigenvalues --- 0.48729 0.48832 0.49219 0.50094 0.52643 Eigenvalues --- 0.53493 0.54225 0.56580 0.57704 0.62439 Eigenvalues --- 0.63503 0.66745 1.28234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.00984535D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11038 -0.01638 -0.09400 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026670 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 -0.00002 -0.00001 -0.00003 3.30237 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23342 R3 2.55272 -0.00000 -0.00000 -0.00001 -0.00001 2.55271 R4 2.53009 -0.00001 0.00000 -0.00001 -0.00000 2.53008 R5 2.65294 0.00000 0.00001 0.00001 0.00002 2.65296 R6 1.84531 -0.00000 0.00000 0.00000 0.00000 1.84531 R7 2.55003 -0.00000 0.00000 -0.00000 0.00000 2.55003 R8 2.73605 -0.00000 0.00000 -0.00001 -0.00001 2.73605 R9 2.53439 0.00001 -0.00000 0.00001 0.00000 2.53440 R10 2.45277 0.00001 0.00000 0.00001 0.00001 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00001 -0.00001 2.60072 R12 2.49982 0.00001 0.00000 0.00001 0.00001 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55571 0.00000 -0.00000 -0.00000 -0.00001 2.55571 R15 2.19684 0.00001 -0.00000 0.00000 0.00000 2.19685 R16 2.94796 0.00000 -0.00001 0.00001 0.00000 2.94796 R17 2.92106 0.00001 0.00000 0.00001 0.00002 2.92108 R18 2.89774 0.00000 0.00000 0.00000 0.00001 2.89774 R19 2.89049 -0.00000 0.00000 0.00000 0.00001 2.89050 R20 2.84312 -0.00000 0.00000 0.00000 0.00001 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06826 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05980 -0.00000 0.00000 -0.00000 -0.00000 2.05980 R24 2.63619 0.00000 0.00001 0.00001 0.00002 2.63621 R25 2.63849 0.00000 -0.00001 -0.00000 -0.00001 2.63849 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06550 -0.00000 0.00000 -0.00001 -0.00001 2.06550 R28 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61645 -0.00001 -0.00000 -0.00001 -0.00001 2.61644 R30 2.62875 -0.00000 0.00000 0.00000 0.00001 2.62876 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59434 R33 2.77714 0.00000 0.00000 0.00001 0.00001 2.77715 R34 2.62025 0.00001 0.00000 0.00002 0.00002 2.62027 R35 2.04736 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 -0.00000 -0.00001 2.61858 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00001 0.00001 2.65058 R41 2.64973 0.00001 0.00000 0.00001 0.00001 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 -0.00000 -0.00000 -0.00001 2.61619 R44 2.05032 -0.00000 0.00000 -0.00001 -0.00000 2.05032 R45 2.61794 -0.00000 0.00000 -0.00001 -0.00001 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64984 0.00000 0.00000 0.00001 0.00001 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64769 0.00000 -0.00000 0.00000 0.00000 2.64769 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69963 -0.00001 0.00000 -0.00001 -0.00001 2.69961 A1 1.56334 -0.00000 0.00000 -0.00000 0.00000 1.56334 A2 1.87013 -0.00000 -0.00000 -0.00002 -0.00002 1.87011 A3 2.09737 0.00001 -0.00000 0.00002 0.00001 2.09738 A4 1.91074 -0.00000 0.00000 -0.00001 -0.00001 1.91073 A5 2.27431 -0.00000 0.00000 -0.00001 -0.00001 2.27430 A6 1.95614 -0.00001 0.00000 -0.00001 -0.00001 1.95613 A7 1.79318 0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79116 -0.00001 0.00000 -0.00001 -0.00001 1.79115 A9 1.87369 0.00000 -0.00000 -0.00000 -0.00001 1.87369 A10 1.90496 0.00000 -0.00000 -0.00001 -0.00001 1.90494 A11 1.93191 -0.00000 -0.00000 0.00000 0.00000 1.93191 A12 1.91959 -0.00001 0.00001 -0.00001 -0.00000 1.91958 A13 1.90805 0.00000 0.00001 0.00000 0.00001 1.90805 A14 1.92501 0.00000 -0.00000 0.00001 0.00001 1.92502 A15 1.94100 0.00001 -0.00000 0.00001 0.00001 1.94101 A16 1.96908 -0.00000 0.00001 -0.00001 -0.00000 1.96908 A17 1.85553 -0.00000 0.00000 -0.00001 -0.00001 1.85552 A18 1.91989 -0.00000 0.00001 -0.00001 -0.00000 1.91988 A19 1.90160 0.00000 -0.00000 0.00001 0.00001 1.90161 A20 1.87335 0.00000 -0.00001 0.00000 -0.00000 1.87335 A21 1.94436 0.00001 0.00000 -0.00000 -0.00000 1.94436 A22 1.89363 0.00000 -0.00000 0.00001 0.00001 1.89363 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00001 1.87773 A24 1.89534 -0.00000 0.00000 -0.00002 -0.00002 1.89532 A25 1.94553 0.00000 -0.00000 0.00002 0.00002 1.94554 A26 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A27 2.14739 0.00000 -0.00001 -0.00001 -0.00002 2.14738 A28 2.10597 -0.00000 0.00000 0.00000 0.00001 2.10598 A29 2.02981 -0.00000 0.00000 0.00000 0.00001 2.02982 A30 1.92389 0.00000 -0.00000 0.00001 0.00000 1.92390 A31 1.93077 -0.00000 -0.00000 -0.00001 -0.00001 1.93076 A32 1.92039 -0.00000 0.00000 -0.00001 -0.00001 1.92038 A33 1.89986 0.00000 -0.00000 0.00000 0.00000 1.89986 A34 1.89667 0.00000 0.00000 0.00001 0.00001 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98249 0.00000 0.00000 0.00001 0.00001 1.98250 A37 2.10960 0.00000 -0.00000 0.00001 0.00001 2.10961 A38 2.19081 -0.00001 0.00000 -0.00002 -0.00002 2.19079 A39 2.08242 -0.00000 0.00000 -0.00000 -0.00000 2.08242 A40 2.04268 -0.00000 0.00000 0.00001 0.00001 2.04269 A41 2.15809 0.00000 -0.00000 -0.00000 -0.00001 2.15808 A42 2.13388 0.00000 -0.00000 0.00000 0.00000 2.13388 A43 2.05559 -0.00000 -0.00000 0.00000 0.00000 2.05560 A44 2.09368 -0.00000 0.00000 -0.00000 -0.00000 2.09368 A45 2.00060 0.00000 -0.00000 0.00001 0.00001 2.00060 A46 2.07652 0.00000 -0.00000 0.00001 0.00001 2.07653 A47 2.20606 -0.00000 0.00000 -0.00002 -0.00002 2.20605 A48 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A49 2.11076 0.00000 -0.00000 0.00002 0.00002 2.11077 A50 2.12368 -0.00000 0.00000 -0.00002 -0.00002 2.12366 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00001 2.06687 A52 2.12177 0.00000 -0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09454 A54 1.92722 0.00001 -0.00000 0.00001 0.00001 1.92723 A55 2.14399 -0.00001 0.00001 -0.00001 0.00000 2.14400 A56 2.21194 -0.00000 -0.00001 -0.00000 -0.00001 2.21193 A57 1.92218 0.00000 -0.00000 -0.00000 -0.00001 1.92218 A58 2.10732 -0.00000 0.00000 -0.00000 0.00000 2.10732 A59 2.25368 0.00000 0.00000 0.00000 0.00001 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00001 -0.00001 2.06908 A61 2.08513 0.00000 0.00000 0.00001 0.00001 2.08513 A62 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12544 -0.00000 0.00000 -0.00001 -0.00001 2.12543 A64 2.08471 -0.00000 -0.00000 0.00000 0.00000 2.08471 A65 2.07304 0.00000 -0.00000 0.00001 0.00001 2.07304 A66 2.00244 0.00000 0.00000 0.00001 0.00001 2.00245 A67 2.12290 -0.00000 -0.00000 -0.00002 -0.00002 2.12288 A68 2.15784 0.00000 0.00000 0.00001 0.00001 2.15784 A69 2.10939 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00001 0.00000 0.00001 2.10114 A71 2.07265 0.00000 -0.00001 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07302 -0.00000 0.00000 0.00000 0.00000 2.07302 A74 2.10044 0.00000 -0.00000 0.00000 0.00000 2.10044 A75 2.09113 -0.00000 0.00000 -0.00001 -0.00001 2.09113 A76 2.09951 0.00000 -0.00000 0.00000 0.00000 2.09951 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09069 -0.00000 0.00000 -0.00001 -0.00000 2.09069 A79 2.10029 0.00000 -0.00000 0.00000 -0.00000 2.10028 A80 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A81 2.09238 0.00001 -0.00000 0.00001 0.00001 2.09239 A82 2.09451 -0.00000 0.00000 -0.00001 -0.00001 2.09451 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14116 0.00000 -0.00000 0.00001 0.00001 3.14117 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00650 0.00000 -0.00001 0.00010 0.00009 0.00659 D2 3.12382 0.00000 -0.00000 0.00002 0.00002 3.12384 D3 -0.00426 -0.00000 0.00001 -0.00008 -0.00007 -0.00433 D4 3.13382 -0.00000 0.00004 -0.00003 0.00001 3.13384 D5 -2.80620 -0.00000 -0.00000 -0.00023 -0.00023 -2.80643 D6 -0.72615 -0.00001 0.00000 -0.00025 -0.00025 -0.72640 D7 1.39570 -0.00000 -0.00001 -0.00023 -0.00024 1.39546 D8 3.10429 -0.00001 -0.00003 -0.00019 -0.00022 3.10407 D9 0.00069 -0.00001 0.00002 -0.00015 -0.00013 0.00056 D10 -0.98772 -0.00000 -0.00001 0.00002 0.00002 -0.98770 D11 1.09778 -0.00000 -0.00001 0.00000 -0.00000 1.09778 D12 -3.12497 -0.00000 -0.00001 0.00001 -0.00000 -3.12497 D13 2.10690 0.00000 -0.00007 -0.00002 -0.00009 2.10681 D14 -2.09078 -0.00000 -0.00006 -0.00004 -0.00011 -2.09089 D15 -0.03036 -0.00000 -0.00006 -0.00004 -0.00010 -0.03046 D16 -0.00587 0.00000 -0.00002 0.00010 0.00009 -0.00578 D17 -3.14015 0.00000 0.00001 0.00008 0.00008 -3.14007 D18 -3.10439 0.00000 0.00004 0.00014 0.00018 -3.10420 D19 0.04451 0.00000 0.00006 0.00012 0.00018 0.04469 D20 -0.00677 -0.00000 0.00000 -0.00008 -0.00008 -0.00685 D21 -3.12276 -0.00000 -0.00000 -0.00000 -0.00001 -3.12277 D22 0.00343 -0.00000 0.00001 0.00001 0.00002 0.00345 D23 -3.13472 0.00000 -0.00002 0.00003 0.00002 -3.13470 D24 0.00473 0.00001 -0.00001 0.00016 0.00014 0.00488 D25 3.14147 0.00000 -0.00000 0.00002 0.00001 3.14149 D26 0.00812 0.00000 0.00001 -0.00001 0.00000 0.00812 D27 -3.14113 0.00000 -0.00002 0.00002 0.00000 -3.14113 D28 -0.00812 -0.00001 0.00001 -0.00010 -0.00009 -0.00822 D29 3.13843 0.00000 -0.00000 0.00004 0.00004 3.13847 D30 -0.91894 0.00000 0.00000 0.00007 0.00007 -0.91887 D31 1.24789 0.00000 0.00001 0.00006 0.00007 1.24796 D32 -2.98653 0.00000 0.00001 0.00005 0.00006 -2.98647 D33 -2.98957 0.00000 0.00001 0.00008 0.00009 -2.98948 D34 -0.82274 -0.00000 0.00002 0.00007 0.00009 -0.82266 D35 1.22602 0.00000 0.00001 0.00007 0.00008 1.22610 D36 1.17758 0.00000 0.00000 0.00007 0.00007 1.17766 D37 -2.93877 -0.00000 0.00001 0.00006 0.00007 -2.93870 D38 -0.89001 -0.00000 0.00001 0.00005 0.00006 -0.88995 D39 1.16843 0.00000 0.00001 0.00007 0.00007 1.16850 D40 -0.91606 -0.00000 0.00001 0.00007 0.00008 -0.91598 D41 -3.01702 0.00000 0.00001 0.00007 0.00008 -3.01694 D42 -3.06345 -0.00000 0.00001 0.00005 0.00006 -3.06339 D43 1.13525 -0.00000 0.00000 0.00006 0.00006 1.13532 D44 -0.96570 0.00000 0.00000 0.00006 0.00006 -0.96564 D45 -0.95760 -0.00000 0.00002 0.00006 0.00007 -0.95753 D46 -3.04209 -0.00000 0.00001 0.00006 0.00008 -3.04201 D47 1.14014 0.00000 0.00001 0.00006 0.00008 1.14021 D48 -3.09227 -0.00000 0.00001 0.00007 0.00008 -3.09220 D49 0.05417 -0.00000 -0.00001 0.00008 0.00008 0.05425 D50 1.13047 -0.00000 0.00001 0.00007 0.00008 1.13055 D51 -2.00627 -0.00000 -0.00001 0.00009 0.00008 -2.00619 D52 -0.98227 0.00000 0.00000 0.00007 0.00007 -0.98220 D53 2.16418 0.00000 -0.00001 0.00009 0.00007 2.16425 D54 1.12594 -0.00000 0.00002 0.00007 0.00009 1.12604 D55 -0.97621 -0.00000 0.00003 0.00006 0.00009 -0.97611 D56 -3.06572 0.00000 0.00003 0.00007 0.00010 -3.06562 D57 -1.06850 0.00000 0.00002 0.00008 0.00009 -1.06841 D58 3.11254 0.00000 0.00002 0.00007 0.00009 3.11263 D59 1.02303 0.00000 0.00002 0.00008 0.00010 1.02313 D60 -3.11759 -0.00000 0.00003 0.00007 0.00009 -3.11750 D61 1.06345 -0.00000 0.00003 0.00006 0.00009 1.06354 D62 -1.02607 0.00000 0.00003 0.00007 0.00010 -1.02596 D63 1.92577 -0.00000 0.00004 -0.00008 -0.00004 1.92573 D64 -1.24315 -0.00000 0.00004 -0.00016 -0.00012 -1.24327 D65 -2.17903 0.00000 0.00004 -0.00007 -0.00003 -2.17906 D66 0.93523 -0.00000 0.00005 -0.00016 -0.00011 0.93512 D67 -0.11245 0.00000 0.00003 -0.00006 -0.00003 -0.11248 D68 3.00181 -0.00000 0.00004 -0.00014 -0.00010 3.00170 D69 -0.00076 0.00000 -0.00001 -0.00000 -0.00001 -0.00077 D70 3.14154 0.00000 -0.00002 0.00002 -0.00000 3.14154 D71 3.13618 -0.00000 0.00000 -0.00002 -0.00001 3.13616 D72 -0.00470 0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D73 3.14084 -0.00000 0.00001 -0.00001 0.00001 3.14085 D74 0.00773 -0.00000 0.00001 -0.00001 0.00001 0.00773 D75 0.00379 0.00000 -0.00000 0.00001 0.00001 0.00380 D76 -3.12933 0.00000 -0.00000 0.00001 0.00001 -3.12932 D77 -3.13875 0.00000 -0.00000 0.00001 0.00001 -3.13874 D78 0.00292 0.00000 -0.00000 0.00001 0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00001 -0.00000 0.00214 D80 -3.13937 -0.00000 -0.00000 -0.00001 -0.00001 -3.13938 D81 -0.00045 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13249 -0.00000 0.00000 -0.00001 -0.00001 3.13248 D84 -0.00799 0.00000 -0.00000 0.00000 0.00000 -0.00799 D85 0.00151 0.00000 -0.00001 0.00006 0.00005 0.00156 D86 -3.13619 0.00000 -0.00005 -0.00000 -0.00005 -3.13624 D87 3.13937 0.00000 0.00001 0.00004 0.00005 3.13942 D88 0.00166 -0.00000 -0.00002 -0.00003 -0.00005 0.00162 D89 -3.05311 -0.00000 -0.00034 0.00001 -0.00033 -3.05344 D90 0.08901 -0.00000 -0.00034 0.00000 -0.00033 0.08868 D91 0.09236 0.00000 -0.00037 0.00004 -0.00033 0.09203 D92 -3.04870 0.00000 -0.00036 0.00003 -0.00033 -3.04904 D93 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D94 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D95 -0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00004 D96 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14011 D97 3.14076 0.00000 -0.00000 0.00002 0.00001 3.14077 D98 -0.00235 0.00000 -0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13814 -0.00000 0.00000 -0.00001 -0.00001 3.13813 D101 -3.13702 -0.00000 -0.00002 -0.00001 -0.00002 -3.13705 D102 0.01136 -0.00000 -0.00004 -0.00001 -0.00005 0.01131 D103 0.00404 0.00000 -0.00002 0.00000 -0.00002 0.00403 D104 -3.13076 -0.00000 -0.00004 0.00000 -0.00004 -3.13080 D105 3.13786 0.00000 0.00001 0.00001 0.00002 3.13788 D106 -0.00180 0.00000 0.00001 0.00001 0.00002 -0.00178 D107 -0.00322 -0.00000 0.00002 -0.00000 0.00001 -0.00321 D108 3.14031 -0.00000 0.00001 -0.00001 0.00001 3.14032 D109 -0.00211 -0.00000 0.00001 -0.00000 0.00001 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13281 0.00000 0.00003 0.00000 0.00004 3.13284 D112 -0.00555 0.00000 0.00002 0.00000 0.00002 -0.00553 D113 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D114 -3.13993 -0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13766 0.00000 0.00002 -0.00000 0.00001 3.13768 D120 -0.00268 0.00000 0.00001 0.00000 0.00001 -0.00267 D121 0.00151 -0.00000 -0.00001 0.00000 -0.00001 0.00151 D122 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001514 0.000006 NO RMS Displacement 0.000267 0.000004 NO Predicted change in Energy=-7.351430D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748848 -1.704942 2.570712 2 9 0 -3.564659 -1.110076 1.739396 3 9 0 -6.999817 -1.094418 -1.432269 4 8 0 -0.862034 0.277711 -1.257130 5 7 0 -2.124570 2.034286 0.722904 6 7 0 1.547818 -1.024438 0.235652 7 7 0 -1.821112 2.733620 -0.390549 8 7 0 -3.502801 3.733716 0.726452 9 7 0 8.642781 0.947182 -1.673048 10 6 0 -1.552123 -0.213209 -0.137458 11 6 0 -0.886072 -1.565691 0.263481 12 6 0 -1.425530 0.801982 1.021315 13 6 0 -3.028513 -0.454798 -0.474025 14 6 0 -0.803222 -2.517368 -0.931122 15 6 0 0.477234 -1.386343 0.874064 16 6 0 -3.962252 -0.887671 0.467699 17 6 0 -3.505958 -0.251039 -1.770165 18 6 0 2.648366 -0.970276 1.060217 19 6 0 -5.297808 -1.109706 0.177875 20 6 0 -4.837876 -0.460739 -2.112395 21 6 0 -3.129074 2.641018 1.372149 22 6 0 2.400674 -1.307476 2.367773 23 6 0 -5.713022 -0.886975 -1.126198 24 6 0 3.943221 -0.567472 0.493793 25 6 0 -2.677470 3.740846 -0.344913 26 6 0 5.121773 -0.592189 1.253906 27 6 0 4.010037 -0.145298 -0.841653 28 6 0 6.330687 -0.203460 0.702486 29 6 0 5.214190 0.245079 -1.404515 30 6 0 6.383808 0.218987 -0.633551 31 6 0 7.629171 0.620379 -1.206946 32 1 0 -1.530038 -2.010640 1.028472 33 1 0 -0.367074 1.030957 1.170022 34 1 0 -1.840258 0.404058 1.947466 35 1 0 -0.145562 -2.104534 -1.697450 36 1 0 -1.793583 -2.678054 -1.364762 37 1 0 -0.405490 -3.484356 -0.612548 38 1 0 -1.056582 1.232603 -1.319381 39 1 0 -2.797999 0.074323 -2.524078 40 1 0 -5.986057 -1.444272 0.944802 41 1 0 -5.196413 -0.299581 -3.122725 42 1 0 -3.543399 2.262344 2.296252 43 1 0 3.083511 -1.340003 3.204734 44 1 0 -2.697495 4.503439 -1.111406 45 1 0 5.101822 -0.923803 2.286774 46 1 0 3.099238 -0.127343 -1.429529 47 1 0 7.236746 -0.227183 1.298427 48 1 0 5.255534 0.571638 -2.438231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432979 0.000000 3 F 8.742907 4.675470 0.000000 4 O 4.601981 4.267236 6.291725 0.000000 5 N 5.064855 3.604737 6.180744 2.932590 0.000000 6 N 2.560067 5.329728 8.709129 3.119515 4.804127 7 N 5.922381 4.727644 6.523653 2.775298 1.349419 8 N 7.145406 4.948959 6.340353 4.780399 2.188057 9 N 9.346520 12.841288 15.777104 9.537436 11.084143 10 C 3.854078 2.894349 5.668372 1.403884 2.473693 11 C 2.831195 3.092045 6.362040 2.389763 3.834682 12 C 3.662407 2.957614 6.378800 2.404933 1.447853 13 C 5.010164 2.369826 4.135046 2.417324 2.906078 14 C 3.915584 4.091171 6.377596 2.814641 5.019892 15 C 1.747539 4.142707 7.830114 3.017400 4.300341 16 C 5.223510 1.350836 3.588792 3.734233 3.461220 17 C 6.249834 3.613642 3.610058 2.744652 3.653264 18 C 2.535645 6.251601 9.965708 4.387536 5.649964 19 C 6.530086 2.332842 2.342997 4.864180 4.500131 20 C 7.395338 4.108408 2.353319 4.133292 4.650387 21 C 5.946613 3.794115 6.066374 4.199737 1.341145 22 C 1.711050 6.001585 10.141743 5.128158 5.860955 23 C 7.489458 3.588435 1.338863 4.990563 4.982965 24 C 3.976361 7.629824 11.123735 5.183681 6.606037 25 C 7.063790 5.353774 6.576079 4.015128 2.087649 26 C 4.700496 8.715389 12.425809 6.547363 7.725918 27 C 4.971124 8.060312 11.066460 4.908017 6.695656 28 C 6.074672 9.990746 13.529720 7.470398 8.746387 29 C 6.288424 9.422781 12.287269 6.078098 7.847583 30 C 6.761774 10.313549 13.471616 7.272863 8.804986 31 C 8.186370 11.703728 14.730872 8.498265 10.042854 32 H 2.768624 2.335832 6.067388 3.302538 4.099789 33 H 3.269918 3.890085 7.435215 2.589098 2.072528 34 H 3.397026 2.304225 6.347369 3.352957 2.058648 35 H 4.379138 4.948847 6.933360 2.526323 5.186947 36 H 4.785275 3.902699 5.442181 3.100954 5.164693 37 H 3.825173 4.598825 7.061791 3.844095 5.932459 38 H 5.198228 4.597251 6.383558 0.976495 2.440128 39 H 6.457770 4.490856 4.495918 2.322603 3.851994 40 H 6.933288 2.570260 2.607791 5.836894 5.201989 41 H 8.350832 5.192277 2.596473 4.754004 5.447203 42 H 5.851331 3.418151 6.092335 4.873911 2.130847 43 H 2.446592 6.811626 11.101154 6.171917 6.683518 44 H 7.998705 6.355360 7.067456 4.609439 3.128843 45 H 4.431611 8.685748 12.661361 7.040629 7.963461 46 H 4.900518 7.444150 10.145253 3.985657 6.049279 47 H 6.774607 10.846396 14.522002 8.507410 9.647782 48 H 7.112141 9.903360 12.408922 6.237470 8.160763 6 7 8 9 10 6 N 0.000000 7 N 5.085746 0.000000 8 N 6.956268 2.252989 0.000000 9 N 7.607162 10.692484 12.690057 0.000000 10 C 3.225978 2.969884 4.486614 10.374999 0.000000 11 C 2.493501 4.448161 5.928350 10.043093 1.559995 12 C 3.576853 2.425091 3.605143 10.423607 1.545767 13 C 4.665934 3.410395 4.382891 11.816189 1.533418 14 C 3.019535 5.375983 7.007947 10.088634 2.549490 15 C 1.297959 4.884233 6.486715 8.866188 2.552980 16 C 5.516649 4.293579 4.651372 12.916514 2.574846 17 C 5.492003 3.694622 4.702273 12.208072 2.546494 18 C 1.376244 5.983293 7.750858 6.861515 4.433022 19 C 6.846401 5.213604 5.194393 14.212555 3.864362 20 C 6.827018 4.719062 5.237836 13.561098 3.841591 21 C 6.049836 2.196917 1.323097 12.276761 3.593369 22 C 2.313745 6.462373 7.934643 7.770175 4.806059 23 C 7.388730 5.366270 5.446849 14.482826 4.329509 24 C 2.452226 6.701254 8.602186 5.392146 5.542814 25 C 6.395158 1.322852 1.352422 11.735271 4.116309 26 C 3.741234 7.872032 9.663071 4.830551 6.827913 27 C 2.827718 6.518738 8.599327 4.831879 5.606971 28 C 4.875220 8.733440 10.592422 3.508976 7.927439 29 C 4.212374 7.531031 9.627956 3.510028 6.899163 30 C 5.068375 8.585053 10.580547 2.591096 7.963159 31 C 6.462922 9.718031 11.719714 1.162522 9.280885 32 H 3.327816 4.960478 6.081170 10.933123 2.142577 33 H 2.960491 2.729225 4.163465 9.448151 2.159119 34 H 4.055856 3.300537 3.916829 11.103928 2.193388 35 H 2.787656 5.284240 7.157620 9.303147 2.826499 36 H 4.057183 5.498733 6.957398 11.052379 2.764061 37 H 3.253621 6.380947 7.967861 10.130864 3.498696 38 H 3.780908 1.923613 4.052775 9.710005 1.932066 39 H 5.263982 3.546564 4.945083 11.505546 2.707552 40 H 7.578814 6.048529 5.746807 15.052411 4.727216 41 H 7.568934 5.296957 5.826831 13.970658 4.711701 42 H 6.400742 3.226031 2.151942 12.883632 4.002061 43 H 3.357586 7.319549 8.675484 7.741412 5.824862 44 H 7.098920 2.102366 2.149120 11.898078 4.950477 45 H 4.104652 8.274769 9.907907 5.631977 7.117361 46 H 2.446325 5.785709 7.946253 5.651971 4.828248 47 H 5.842004 9.678005 11.460966 3.490806 8.905401 48 H 4.841928 7.677635 9.834754 3.492847 7.228675 11 12 13 14 15 11 C 0.000000 12 C 2.543857 0.000000 13 C 2.523501 2.526874 0.000000 14 C 1.529585 3.900944 3.068396 0.000000 15 C 1.504519 2.903612 3.869804 2.485454 0.000000 16 C 3.156628 3.097802 1.395023 3.819958 4.485848 17 C 3.567608 3.637223 1.396227 3.625606 4.913927 18 C 3.671724 4.442865 5.903099 4.274620 2.218463 19 C 4.436064 4.400054 2.450219 4.838666 5.823428 20 C 4.741568 4.801948 2.440919 4.680124 6.166528 21 C 4.894548 2.531244 3.605904 6.109303 5.428921 22 C 3.911191 4.571936 6.186999 4.755155 2.436598 23 C 5.068660 5.083992 2.796193 5.177101 6.524545 24 C 4.936755 5.565715 7.039492 5.325523 3.581651 25 C 5.633701 3.474313 4.212283 6.559092 6.142160 26 C 6.166266 6.698133 8.332574 6.601986 4.727230 27 C 5.216389 5.823519 7.054936 5.366766 4.118807 28 C 7.357309 7.827610 9.436206 7.675643 5.974242 29 C 6.578319 7.090887 8.324530 6.638106 5.503836 30 C 7.539290 8.004014 9.437756 7.696076 6.303778 31 C 8.913496 9.326615 10.736825 9.001488 7.714126 32 H 1.094479 2.814572 2.631268 2.150592 2.107778 33 H 2.798885 1.093103 3.463180 4.146763 2.577555 34 H 2.761555 1.089999 2.830760 4.230419 3.119053 35 H 2.164245 4.180651 3.539747 1.090966 2.741598 36 H 2.170738 4.235502 2.694686 1.093014 3.440562 37 H 2.163252 4.699222 4.009696 1.093044 2.718616 38 H 3.219469 2.408406 2.729554 3.778521 3.744686 39 H 3.757073 3.870785 2.129748 3.637788 4.940452 40 H 5.146726 5.084281 3.426250 5.615372 6.463937 41 H 5.625697 5.710172 3.426294 5.387191 7.024645 42 H 5.084034 2.871147 3.914384 6.385152 5.612577 43 H 4.945654 5.448566 7.188442 5.796394 3.496692 44 H 6.481197 4.457261 5.009984 7.274098 6.979293 45 H 6.352999 6.869210 8.599089 6.911139 4.857624 46 H 4.562655 5.229131 6.210439 4.603240 3.710327 47 H 8.297161 8.727600 10.419642 8.651989 6.871298 48 H 7.041786 7.527161 8.575379 6.965763 6.134912 16 17 18 19 20 16 C 0.000000 17 C 2.370978 0.000000 18 C 6.637632 6.812053 0.000000 19 C 1.384560 2.782605 7.996227 0.000000 20 C 2.757875 1.391079 8.146712 2.424465 0.000000 21 C 3.736825 4.287210 6.820378 4.494177 4.968193 22 C 6.653822 7.288819 1.372865 8.006334 8.554851 23 C 2.367637 2.385422 8.642925 1.386585 1.385692 24 C 7.911998 7.792041 1.469604 9.262313 9.160310 25 C 4.871774 4.318898 7.248006 5.537809 5.044271 26 C 9.122770 9.148722 2.509623 10.487770 10.513984 27 C 8.113131 7.573869 2.480291 9.413049 8.944263 28 C 10.318326 10.142773 3.778289 11.675546 11.520700 29 C 9.433736 8.741899 3.759713 10.716412 10.101648 30 C 10.463193 9.965957 4.270448 11.784905 11.339101 31 C 11.808460 11.183366 5.699003 13.115552 12.546550 32 H 2.737004 3.851341 4.306091 3.966269 4.817575 33 H 4.135178 4.487850 3.620756 5.466162 5.743473 34 H 2.891562 4.126074 4.777421 4.168643 5.120162 35 H 4.553652 3.838358 4.086233 5.572447 4.989194 36 H 3.356561 2.997829 5.341155 4.137515 3.839682 37 H 4.534341 4.626804 4.294738 5.495316 5.571162 38 H 4.016483 2.898938 4.923597 5.071113 4.218348 39 H 3.351365 1.084183 6.603124 3.866719 2.148691 40 H 2.152491 3.865972 8.648193 1.083420 3.410587 41 H 3.841894 2.165506 8.915570 3.400079 1.084107 42 H 3.666285 4.780611 7.093347 4.351574 5.341069 43 H 7.572235 8.328059 2.219235 8.914113 9.580884 44 H 5.758234 4.867508 7.953347 6.319119 5.497843 45 H 9.244878 9.539666 2.743364 10.612931 10.879554 46 H 7.351340 6.615130 2.666956 8.605763 7.973408 47 H 11.249173 11.172399 4.654263 12.615448 12.549293 48 H 9.774538 8.825353 4.627522 11.001998 10.151301 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036393 8.844022 0.000000 24 C 7.815579 2.537490 9.796402 0.000000 25 C 2.088509 7.657138 5.589429 7.943462 0.000000 26 C 8.862510 3.026006 11.097052 1.402628 9.064193 27 C 7.976927 3.773740 9.755456 1.402181 7.750587 28 C 9.900837 4.408745 12.200910 2.424056 9.889463 29 C 9.113750 4.955446 10.989220 2.424701 8.696058 30 C 10.019181 5.215687 12.157268 2.801052 9.725922 31 C 11.246090 6.620605 13.427314 4.229625 10.803113 32 H 4.930816 4.211729 4.837622 5.685524 6.023486 33 H 3.203403 3.816190 6.126194 4.646602 3.869942 34 H 2.645001 4.592549 5.110037 6.041992 4.134015 35 H 6.390935 4.862577 5.727599 4.886947 6.512172 36 H 6.129171 5.779455 4.315887 6.389030 6.559240 37 H 6.991218 4.636343 5.931283 5.351962 7.578724 38 H 3.677389 5.656830 5.119801 5.614794 3.141361 39 H 4.677405 7.270885 3.372762 7.413737 4.266929 40 H 5.003456 8.507692 2.161982 9.978113 6.284549 41 H 5.755423 9.427468 2.144303 9.832796 5.512383 42 H 1.081215 6.934027 5.132119 8.204036 3.148262 43 H 7.602836 1.080661 9.815356 2.947051 8.461910 44 H 3.134154 8.477190 6.176584 8.508227 1.081417 45 H 9.016215 2.729462 11.340661 2.164279 9.444686 46 H 7.369198 4.037351 8.850140 2.145971 7.036308 47 H 10.755567 5.069332 13.191309 3.407424 10.804512 48 H 9.439437 5.897370 11.142630 3.408300 8.795363 26 27 28 29 30 26 C 0.000000 27 C 2.413925 0.000000 28 C 1.384430 2.788039 0.000000 29 C 2.788684 1.385349 2.426356 0.000000 30 C 2.411065 2.410561 1.402240 1.401097 0.000000 31 C 3.716606 3.717235 2.451673 2.451942 1.428574 32 H 6.805102 6.137532 8.072370 7.516136 8.388237 33 H 5.724428 4.958781 6.826593 6.196479 7.034670 34 H 7.067065 6.504377 8.287544 7.811932 8.621553 35 H 6.224347 4.673328 7.163489 5.859473 7.011655 36 H 7.683124 6.353779 8.740760 7.593100 8.706162 37 H 6.511445 5.540639 7.607212 6.790927 7.733678 38 H 6.937128 5.272330 7.792430 6.348624 7.540371 39 H 8.800010 7.016276 9.686113 8.091832 9.375532 40 H 11.144751 10.237218 12.381458 11.568004 12.580588 41 H 11.211845 9.486085 12.145596 10.565488 11.856071 42 H 9.182595 8.526287 10.301352 9.719074 10.550284 43 H 2.918813 4.319609 4.254072 5.319535 5.296683 44 H 9.628140 8.165445 10.341816 8.989677 10.052609 45 H 1.084980 3.403692 2.130486 3.873567 3.387884 46 H 3.392278 1.084193 3.872149 2.147637 3.397341 47 H 2.146701 3.872764 1.084736 3.408762 2.158497 48 H 3.873533 2.148098 3.408934 1.084859 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788282 0.000000 33 H 8.352154 3.259423 0.000000 34 H 9.983346 2.602220 1.779802 0.000000 35 H 8.253013 3.058798 4.254735 4.738190 0.000000 36 H 9.984632 2.498493 4.713472 4.524648 1.776396 37 H 9.042010 2.475761 4.854594 4.871549 1.774396 38 H 8.708029 4.031774 2.590986 3.460192 3.479854 39 H 10.524205 4.309920 4.524480 4.584834 3.530744 40 H 13.937978 4.492647 6.144140 4.648581 6.444286 41 H 13.000467 5.796764 6.597008 6.120925 5.549808 42 H 11.823483 4.890734 3.588001 2.544714 6.823824 43 H 6.630916 5.144969 4.654895 5.372706 5.919699 44 H 11.033010 6.955233 4.763812 5.186182 7.107821 45 H 4.580182 6.837112 5.914139 7.076073 6.693519 46 H 4.596621 5.569450 4.484935 6.007087 3.809172 47 H 2.673808 8.950424 7.708274 9.122046 8.185242 48 H 2.674432 8.045507 6.696580 8.343422 6.073096 36 37 38 39 40 36 H 0.000000 37 H 1.772780 0.000000 38 H 3.979758 4.813859 0.000000 39 H 3.150943 4.694916 2.413595 0.000000 40 H 4.942988 6.142475 6.049124 4.950048 0.000000 41 H 4.508528 6.276681 4.768421 2.500115 4.298677 42 H 6.393153 7.164646 4.507486 5.345900 4.640259 43 H 6.815917 5.598484 6.650286 8.331373 9.347472 44 H 7.242589 8.325083 3.665272 4.650034 7.100556 45 H 7.997357 6.730006 7.455225 9.303103 11.180914 46 H 5.518154 4.921393 4.374063 6.001342 9.482316 47 H 9.728627 8.524364 8.818344 10.742372 13.283406 48 H 7.836000 7.199403 6.444495 8.069330 11.911430 41 42 43 44 45 41 H 0.000000 42 H 6.217815 0.000000 43 H 10.472648 7.597248 0.000000 44 H 5.775725 4.165357 9.284122 0.000000 45 H 11.649291 9.213657 2.255982 10.091181 0.000000 46 H 8.468436 7.982272 4.790322 7.426133 4.295998 47 H 13.196032 11.108777 4.703375 11.263890 2.453571 48 H 10.510507 10.133856 6.341539 8.970518 4.958391 46 47 48 46 H 0.000000 47 H 4.956882 0.000000 48 H 2.481062 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758253 0.0625413 0.0596767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3326389707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000005 -0.000003 0.000022 Rot= 1.000000 -0.000006 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2307 2048. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2883 1263. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 6 cycles NFock= 6 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 0.000004821 -0.000002707 0.000006908 2 9 0.000001055 -0.000002615 0.000000701 3 9 0.000007174 0.000002306 0.000002272 4 8 0.000000474 0.000002370 0.000005139 5 7 0.000016168 -0.000002502 0.000000175 6 7 -0.000001067 0.000001580 -0.000006773 7 7 -0.000005027 -0.000003142 0.000004016 8 7 -0.000004381 0.000002414 0.000008370 9 7 0.000006300 0.000004646 -0.000004120 10 6 -0.000003798 0.000007376 -0.000008271 11 6 0.000000014 -0.000006867 -0.000001727 12 6 -0.000002549 0.000000280 0.000009991 13 6 0.000003496 0.000000012 0.000009070 14 6 0.000001007 0.000002647 -0.000001747 15 6 -0.000001495 -0.000001476 -0.000006494 16 6 -0.000003933 0.000000166 -0.000007267 17 6 -0.000002887 -0.000000028 -0.000002043 18 6 0.000002597 -0.000003412 -0.000000487 19 6 0.000008194 -0.000000804 0.000006098 20 6 0.000005517 0.000003936 0.000000590 21 6 -0.000009828 -0.000000094 0.000001779 22 6 -0.000001953 -0.000001519 -0.000004205 23 6 -0.000013844 -0.000001203 -0.000003967 24 6 -0.000001113 0.000000684 -0.000000712 25 6 0.000002891 0.000001480 0.000004089 26 6 -0.000002315 -0.000003733 0.000002622 27 6 0.000000846 0.000001221 -0.000002001 28 6 0.000007962 0.000000877 -0.000001036 29 6 -0.000002680 0.000002622 -0.000004578 30 6 0.000000566 0.000001321 -0.000001111 31 6 -0.000009404 -0.000002705 0.000005128 32 1 -0.000002352 0.000000858 -0.000002995 33 1 0.000000460 -0.000003556 -0.000000530 34 1 0.000002670 -0.000000406 -0.000000331 35 1 0.000000294 0.000001553 -0.000002662 36 1 0.000000887 0.000001704 -0.000001662 37 1 -0.000000169 0.000001353 -0.000002557 38 1 -0.000003133 -0.000003134 0.000001456 39 1 -0.000001026 0.000002864 0.000000148 40 1 -0.000001725 -0.000001017 -0.000001646 41 1 -0.000001273 0.000002966 0.000000547 42 1 0.000003342 -0.000004803 0.000002284 43 1 -0.000000655 -0.000003865 -0.000001629 44 1 0.000000449 0.000000785 0.000005356 45 1 0.000000589 -0.000001089 -0.000004693 46 1 -0.000000651 0.000001211 0.000000457 47 1 -0.000000453 -0.000001026 -0.000002795 48 1 -0.000000063 0.000002472 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016168 RMS 0.000003976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007922 RMS 0.000001847 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= -7.77D-09 DEPred=-7.35D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00246 0.00356 0.00485 0.00567 Eigenvalues --- 0.00792 0.00993 0.01280 0.01332 0.01524 Eigenvalues --- 0.01799 0.01815 0.01931 0.02054 0.02065 Eigenvalues --- 0.02073 0.02135 0.02141 0.02174 0.02180 Eigenvalues --- 0.02181 0.02184 0.02205 0.02211 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02288 Eigenvalues --- 0.02451 0.02487 0.02525 0.02905 0.03898 Eigenvalues --- 0.04831 0.04964 0.05135 0.05582 0.05629 Eigenvalues --- 0.05703 0.05842 0.06123 0.06338 0.06398 Eigenvalues --- 0.06940 0.08173 0.08598 0.09395 0.12677 Eigenvalues --- 0.14711 0.15745 0.15958 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16059 0.16081 0.16329 0.16705 0.17216 Eigenvalues --- 0.17927 0.19000 0.20923 0.21998 0.22334 Eigenvalues --- 0.22706 0.23338 0.23445 0.24115 0.24200 Eigenvalues --- 0.24326 0.24687 0.24789 0.24995 0.25008 Eigenvalues --- 0.25122 0.25398 0.25867 0.26058 0.26887 Eigenvalues --- 0.27262 0.27909 0.29026 0.29594 0.31474 Eigenvalues --- 0.31917 0.33322 0.33672 0.34435 0.34473 Eigenvalues --- 0.34528 0.34629 0.34810 0.35084 0.35280 Eigenvalues --- 0.35400 0.35410 0.35476 0.35491 0.35536 Eigenvalues --- 0.35608 0.35672 0.35857 0.35901 0.36328 Eigenvalues --- 0.36458 0.41323 0.41697 0.42424 0.42926 Eigenvalues --- 0.43283 0.44280 0.45415 0.45772 0.46609 Eigenvalues --- 0.46755 0.47140 0.47530 0.47609 0.47705 Eigenvalues --- 0.48332 0.48814 0.49373 0.50330 0.52396 Eigenvalues --- 0.53420 0.54703 0.56950 0.58286 0.61578 Eigenvalues --- 0.63518 0.65368 1.27380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.56987367D-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: 1.10416 -0.10416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016776 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30237 0.00001 -0.00000 0.00001 0.00001 3.30238 R2 3.23342 -0.00000 0.00000 -0.00000 -0.00000 3.23342 R3 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R4 2.53008 -0.00001 -0.00000 -0.00001 -0.00001 2.53007 R5 2.65296 -0.00001 0.00000 -0.00001 -0.00001 2.65295 R6 1.84531 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55003 -0.00000 0.00000 -0.00000 0.00000 2.55003 R8 2.73605 -0.00000 -0.00000 -0.00001 -0.00001 2.73604 R9 2.53440 0.00001 0.00000 0.00001 0.00001 2.53441 R10 2.45279 0.00000 0.00000 0.00001 0.00001 2.45279 R11 2.60072 0.00000 -0.00000 0.00000 -0.00000 2.60072 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55571 0.00000 -0.00000 0.00000 0.00000 2.55571 R15 2.19685 0.00001 0.00000 0.00000 0.00000 2.19685 R16 2.94796 0.00000 0.00000 0.00001 0.00001 2.94797 R17 2.92108 0.00000 0.00000 0.00001 0.00001 2.92109 R18 2.89774 -0.00000 0.00000 -0.00000 -0.00000 2.89774 R19 2.89050 -0.00000 0.00000 -0.00000 -0.00000 2.89049 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06826 -0.00000 -0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05980 -0.00000 -0.00000 -0.00001 -0.00001 2.05979 R24 2.63621 -0.00000 0.00000 0.00000 0.00000 2.63622 R25 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63849 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61644 -0.00000 -0.00000 -0.00001 -0.00001 2.61643 R30 2.62876 -0.00000 0.00000 -0.00000 -0.00000 2.62876 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59434 -0.00000 0.00000 -0.00000 -0.00000 2.59434 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62027 0.00000 0.00000 0.00001 0.00001 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61858 0.00000 -0.00000 0.00000 -0.00000 2.61858 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65059 R41 2.64974 0.00000 0.00000 0.00000 0.00001 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61619 0.00000 -0.00000 0.00000 0.00000 2.61620 R44 2.05032 -0.00000 -0.00000 -0.00001 -0.00001 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64769 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69961 -0.00000 -0.00000 -0.00001 -0.00001 2.69961 A1 1.56334 -0.00000 0.00000 -0.00000 -0.00000 1.56334 A2 1.87011 -0.00000 -0.00000 -0.00003 -0.00003 1.87008 A3 2.09738 0.00001 0.00000 0.00002 0.00002 2.09740 A4 1.91073 -0.00000 -0.00000 -0.00001 -0.00001 1.91072 A5 2.27430 -0.00000 -0.00000 -0.00002 -0.00002 2.27428 A6 1.95613 -0.00000 -0.00000 -0.00001 -0.00001 1.95612 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79115 -0.00000 -0.00000 -0.00000 -0.00000 1.79115 A9 1.87369 0.00000 -0.00000 -0.00001 -0.00001 1.87368 A10 1.90494 -0.00000 -0.00000 -0.00001 -0.00002 1.90493 A11 1.93191 -0.00000 0.00000 -0.00000 -0.00000 1.93191 A12 1.91958 -0.00000 -0.00000 -0.00001 -0.00001 1.91958 A13 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A14 1.92502 0.00000 0.00000 0.00003 0.00003 1.92505 A15 1.94101 0.00000 0.00000 0.00001 0.00001 1.94102 A16 1.96908 -0.00000 -0.00000 -0.00001 -0.00001 1.96907 A17 1.85552 -0.00000 -0.00000 -0.00002 -0.00002 1.85550 A18 1.91988 -0.00000 -0.00000 -0.00001 -0.00002 1.91987 A19 1.90161 0.00000 0.00000 0.00001 0.00001 1.90162 A20 1.87335 0.00000 -0.00000 0.00002 0.00002 1.87337 A21 1.94436 -0.00000 -0.00000 -0.00000 -0.00000 1.94436 A22 1.89363 0.00000 0.00000 0.00001 0.00001 1.89365 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89532 -0.00000 -0.00000 -0.00002 -0.00003 1.89529 A25 1.94554 0.00000 0.00000 0.00002 0.00002 1.94556 A26 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A27 2.14738 0.00000 -0.00000 0.00001 0.00001 2.14739 A28 2.10598 -0.00000 0.00000 -0.00001 -0.00001 2.10597 A29 2.02982 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92390 0.00000 0.00000 0.00000 0.00000 1.92390 A31 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A32 1.92038 -0.00000 -0.00000 -0.00001 -0.00001 1.92037 A33 1.89986 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10961 0.00000 0.00000 0.00002 0.00002 2.10963 A38 2.19079 -0.00000 -0.00000 -0.00002 -0.00002 2.19077 A39 2.08242 -0.00000 -0.00000 -0.00000 -0.00000 2.08242 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15808 0.00000 -0.00000 0.00000 0.00000 2.15808 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05560 0.00000 0.00000 0.00000 0.00000 2.05560 A44 2.09368 -0.00000 -0.00000 -0.00000 -0.00000 2.09368 A45 2.00060 0.00000 0.00000 0.00000 0.00001 2.00061 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20605 -0.00000 -0.00000 -0.00001 -0.00001 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11077 0.00000 0.00000 0.00002 0.00002 2.11079 A50 2.12366 -0.00000 -0.00000 -0.00002 -0.00002 2.12364 A51 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92723 0.00000 0.00000 0.00001 0.00001 1.92723 A55 2.14400 -0.00000 0.00000 -0.00002 -0.00002 2.14398 A56 2.21193 0.00000 -0.00000 0.00001 0.00001 2.21194 A57 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A58 2.10732 -0.00000 0.00000 -0.00000 -0.00000 2.10731 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06908 0.00000 -0.00000 -0.00000 -0.00000 2.06908 A61 2.08513 0.00000 0.00000 0.00001 0.00001 2.08514 A62 2.12897 -0.00000 0.00000 -0.00001 -0.00001 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07304 0.00000 0.00000 0.00001 0.00001 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00245 A67 2.12288 -0.00000 -0.00000 -0.00001 -0.00001 2.12287 A68 2.15784 0.00000 0.00000 0.00001 0.00001 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00001 0.00001 2.07265 A72 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 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0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13768 -0.00000 0.00000 -0.00001 -0.00001 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 0.00000 0.00000 0.00151 D122 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-2.642215D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748880 -1.704680 2.570827 2 9 0 -3.564782 -1.109945 1.739383 3 9 0 -6.999690 -1.094509 -1.432547 4 8 0 -0.861972 0.277808 -1.256997 5 7 0 -2.124644 2.034317 0.723038 6 7 0 1.547835 -1.024423 0.235681 7 7 0 -1.821227 2.733707 -0.390391 8 7 0 -3.503124 3.733557 0.726527 9 7 0 8.642814 0.946922 -1.673229 10 6 0 -1.552112 -0.213138 -0.137372 11 6 0 -0.886056 -1.565620 0.263573 12 6 0 -1.425554 0.802042 1.021426 13 6 0 -3.028479 -0.454746 -0.474024 14 6 0 -0.803179 -2.517303 -0.931021 15 6 0 0.477252 -1.386251 0.874146 16 6 0 -3.962283 -0.887601 0.467646 17 6 0 -3.505827 -0.251065 -1.770213 18 6 0 2.648394 -0.970215 1.060228 19 6 0 -5.297805 -1.109680 0.177728 20 6 0 -4.837714 -0.460808 -2.112538 21 6 0 -3.129302 2.640882 1.372209 22 6 0 2.400708 -1.307255 2.367826 23 6 0 -5.712929 -0.887019 -1.126392 24 6 0 3.943254 -0.567481 0.493762 25 6 0 -2.677712 3.740829 -0.344777 26 6 0 5.121841 -0.592336 1.253819 27 6 0 4.010033 -0.145245 -0.841669 28 6 0 6.330760 -0.203669 0.702361 29 6 0 5.214187 0.245067 -1.404570 30 6 0 6.383840 0.218844 -0.633658 31 6 0 7.629205 0.620165 -1.207087 32 1 0 -1.530035 -2.010552 1.028562 33 1 0 -0.367100 1.031043 1.170104 34 1 0 -1.840243 0.404096 1.947580 35 1 0 -0.145470 -2.104497 -1.697321 36 1 0 -1.793525 -2.677963 -1.364700 37 1 0 -0.405494 -3.484297 -0.612411 38 1 0 -1.056659 1.232665 -1.319304 39 1 0 -2.797818 0.074272 -2.524090 40 1 0 -5.986121 -1.444228 0.944604 41 1 0 -5.196176 -0.299710 -3.122905 42 1 0 -3.543625 2.262124 2.296277 43 1 0 3.083549 -1.339692 3.204788 44 1 0 -2.697773 4.503440 -1.111252 45 1 0 5.101909 -0.924016 2.286663 46 1 0 3.099204 -0.127197 -1.429494 47 1 0 7.236850 -0.227497 1.298250 48 1 0 5.255511 0.571677 -2.438270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742977 4.675464 0.000000 4 O 4.601884 4.267240 6.291713 0.000000 5 N 5.064737 3.604628 6.180790 2.932611 0.000000 6 N 2.560075 5.329849 8.709080 3.119465 4.804218 7 N 5.922292 4.727535 6.523635 2.775359 1.349419 8 N 7.145306 4.948656 6.340173 4.780403 2.188066 9 N 9.346507 12.841418 15.776986 9.537395 11.084344 10 C 3.854037 2.894359 5.668368 1.403881 2.473692 11 C 2.831214 3.092123 6.362019 2.389758 3.834678 12 C 3.662303 2.957610 6.378862 2.404923 1.447848 13 C 5.010179 2.369826 4.135043 2.417320 2.906082 14 C 3.915633 4.091230 6.377508 2.814669 5.019903 15 C 1.747542 4.142827 7.830109 3.017347 4.300347 16 C 5.223604 1.350836 3.588786 3.734234 3.461177 17 C 6.249812 3.613642 3.610054 2.744644 3.653346 18 C 2.535646 6.251746 9.965686 4.387454 5.650027 19 C 6.530188 2.332838 2.342995 4.864173 4.500115 20 C 7.395347 4.108409 2.353318 4.133283 4.650472 21 C 5.946502 3.793832 6.066276 4.199718 1.341150 22 C 1.711050 6.001745 10.141774 5.128045 5.860908 23 C 7.489524 3.588439 1.338856 4.990558 4.983010 24 C 3.976361 7.629971 11.123689 5.183615 6.606158 25 C 7.063699 5.353562 6.575959 4.015168 2.087653 26 C 4.700490 8.715567 12.425789 6.547317 7.726097 27 C 4.971125 8.060416 11.066356 4.907943 6.695750 28 C 6.074667 9.990921 13.529683 7.470361 8.746592 29 C 6.288423 9.422887 12.287149 6.078039 7.847712 30 C 6.761763 10.313685 13.471525 7.272814 8.805162 31 C 8.186355 11.703859 14.730767 8.498222 10.043046 32 H 2.768680 2.335927 6.067398 3.302526 4.099741 33 H 3.269804 3.890126 7.435255 2.589031 2.072532 34 H 3.396900 2.304279 6.347517 3.352951 2.058643 35 H 4.379133 4.948915 6.933290 2.526388 5.187008 36 H 4.785340 3.902738 5.442066 3.100963 5.164676 37 H 3.825261 4.598868 7.061666 3.844125 5.932454 38 H 5.198181 4.597181 6.383430 0.976493 2.440164 39 H 6.457702 4.490857 4.495914 2.322596 3.852113 40 H 6.933446 2.570272 2.607772 5.836897 5.201958 41 H 8.350821 5.192280 2.596474 4.753995 5.447317 42 H 5.851197 3.417810 6.092249 4.873862 2.130841 43 H 2.446590 6.811792 11.101202 6.171787 6.683434 44 H 7.998617 6.355149 7.067302 4.609488 3.128844 45 H 4.431597 8.685944 12.661370 7.040581 7.963651 46 H 4.900515 7.444212 10.145115 3.985561 6.049308 47 H 6.774605 10.846593 14.521984 8.507381 9.648018 48 H 7.112143 9.903444 12.408771 6.237416 8.160875 6 7 8 9 10 6 N 0.000000 7 N 5.085871 0.000000 8 N 6.956399 2.252994 0.000000 9 N 7.607158 10.692727 12.690467 0.000000 10 C 3.225992 2.969905 4.486554 10.375024 0.000000 11 C 2.493492 4.448194 5.928292 10.043079 1.559999 12 C 3.576928 2.425101 3.605141 10.423731 1.545775 13 C 4.665926 3.410379 4.382750 11.816168 1.533417 14 C 3.019462 5.376041 7.007883 10.088534 2.549502 15 C 1.297963 4.884272 6.486726 8.866184 2.552975 16 C 5.516696 4.293510 4.651124 12.916551 2.574854 17 C 5.491921 3.694679 4.702226 12.207951 2.546490 18 C 1.376243 5.983381 7.751000 6.861507 4.433020 19 C 6.846417 5.213539 5.194132 14.212548 3.864362 20 C 6.826934 4.719101 5.237759 13.560949 3.841588 21 C 6.049940 2.196916 1.323098 12.277089 3.593298 22 C 2.313748 6.462342 7.934663 7.770156 4.806027 23 C 7.388695 5.366256 5.446676 14.482739 4.329512 24 C 2.452231 6.701404 8.602422 5.392135 5.542828 25 C 6.395296 1.322854 1.352423 11.735630 4.116290 26 C 3.741232 7.872241 9.663405 4.830546 6.827946 27 C 2.827730 6.518866 8.599528 4.831871 5.606970 28 C 4.875223 8.733681 10.592809 3.508972 7.927479 29 C 4.212382 7.531198 9.628221 3.510022 6.899170 30 C 5.068373 8.585269 10.580896 2.591094 7.963181 31 C 6.462917 9.718267 11.720103 1.162524 9.280908 32 H 3.327821 4.960465 6.081044 10.933123 2.142566 33 H 2.960586 2.729229 4.163530 9.448289 2.159105 34 H 4.055902 3.300539 3.916817 11.104026 2.193404 35 H 2.787533 5.284359 7.157636 9.302993 2.826539 36 H 4.057105 5.498747 6.957266 11.052247 2.764051 37 H 3.253573 6.381001 7.967778 10.130790 3.498697 38 H 3.780981 1.923687 4.052786 9.710133 1.932041 39 H 5.263854 3.546688 4.945132 11.505370 2.707546 40 H 7.578873 6.048446 5.746502 15.052455 4.727229 41 H 7.568817 5.297031 5.826817 13.970443 4.711699 42 H 6.400814 3.226024 2.151946 12.883945 4.001961 43 H 3.357590 7.319475 8.675476 7.741387 5.824819 44 H 7.099063 2.102363 2.149125 11.898468 4.950464 45 H 4.104638 8.274984 9.908259 5.631976 7.117394 46 H 2.446338 5.785771 7.946356 5.651968 4.828220 47 H 5.842006 9.678274 11.461407 3.490799 8.905452 48 H 4.841943 7.677786 9.834994 3.492838 7.228679 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523502 2.526906 0.000000 14 C 1.529583 3.900955 3.068378 0.000000 15 C 1.504521 2.903616 3.869808 2.485440 0.000000 16 C 3.156664 3.097832 1.395026 3.819965 4.485907 17 C 3.567568 3.637282 1.396228 3.625519 4.913878 18 C 3.671717 4.442910 5.903094 4.274565 2.218461 19 C 4.436077 4.400096 2.450217 4.838635 5.823468 20 C 4.741531 4.802016 2.440921 4.680024 6.166489 21 C 4.894475 2.531233 3.605781 6.109222 5.428913 22 C 3.911196 4.571893 6.186999 4.755155 2.436597 23 C 5.068649 5.084057 2.796197 5.177030 6.524548 24 C 4.936751 5.565800 7.039487 5.325453 3.581655 25 C 5.633696 3.474317 4.212196 6.559099 6.142192 26 C 6.166255 6.698259 8.332591 6.601885 4.727225 27 C 5.216390 5.823580 7.054900 5.366718 4.118818 28 C 7.357302 7.827749 9.436221 7.675541 5.974242 29 C 6.578318 7.090969 8.324494 6.638045 5.503845 30 C 7.539279 8.004128 9.437741 7.695985 6.303776 31 C 8.913482 9.326736 10.736807 9.001390 7.714121 32 H 1.094477 2.814543 2.631280 2.150600 2.107794 33 H 2.798889 1.093102 3.463187 4.146765 2.577564 34 H 2.761546 1.089996 2.830845 4.230416 3.119036 35 H 2.164246 4.180690 3.539756 1.090966 2.741552 36 H 2.170733 4.235497 2.694644 1.093012 3.440550 37 H 2.163241 4.699219 4.009661 1.093043 2.718620 38 H 3.219474 2.408430 2.729456 3.778529 3.744707 39 H 3.757013 3.870845 2.129750 3.637680 4.940366 40 H 5.146766 5.084330 3.426256 5.615367 6.464017 41 H 5.625646 5.710248 3.426298 5.387068 7.024584 42 H 5.083914 2.871117 3.914247 6.385015 5.612535 43 H 4.945660 5.448495 7.188440 5.796407 3.496690 44 H 6.481201 4.457264 5.009894 7.274119 6.979331 45 H 6.352974 6.869343 8.599117 6.911015 4.857604 46 H 4.562657 5.229142 6.210371 4.603226 3.710339 47 H 8.297152 8.727762 10.419672 8.651875 6.871299 48 H 7.041793 7.527230 8.575331 6.965726 6.134929 16 17 18 19 20 16 C 0.000000 17 C 2.370979 0.000000 18 C 6.637697 6.811975 0.000000 19 C 1.384555 2.782603 7.996270 0.000000 20 C 2.757877 1.391079 8.146640 2.424467 0.000000 21 C 3.736614 4.287184 6.820493 4.493986 4.968160 22 C 6.653905 7.288763 1.372865 8.006414 8.554817 23 C 2.367640 2.385422 8.642913 1.386591 1.385692 24 C 7.912059 7.791952 1.469606 9.262345 9.160218 25 C 4.871604 4.318896 7.248129 5.537630 5.044239 26 C 9.122859 9.148655 2.509623 10.487833 10.513914 27 C 8.113152 7.573741 2.480293 9.413032 8.944122 28 C 10.318410 10.142698 3.778291 11.675600 11.520616 29 C 9.433755 8.741767 3.759712 10.716389 10.101495 30 C 10.463238 9.965847 4.270442 11.784913 11.338972 31 C 11.808500 11.183250 5.698991 13.115550 12.546410 32 H 2.737056 3.851323 4.306108 3.966306 4.817568 33 H 4.135213 4.487859 3.620816 5.466202 5.743496 34 H 2.891668 4.126184 4.777445 4.168769 5.120298 35 H 4.553677 3.838297 4.086116 5.572435 4.989115 36 H 3.356546 2.997708 5.341098 4.137460 3.839547 37 H 4.534325 4.626701 4.294713 5.495256 5.571036 38 H 4.016388 2.898828 4.923644 5.070997 4.218228 39 H 3.351367 1.084183 6.602992 3.866717 2.148688 40 H 2.152497 3.865970 8.648289 1.083420 3.410583 41 H 3.841897 2.165507 8.915461 3.400083 1.084108 42 H 3.666051 4.780574 7.093443 4.351374 5.341037 43 H 7.572323 8.328002 2.219236 8.914207 9.580856 44 H 5.758059 4.867495 7.953473 6.318921 5.497789 45 H 9.244984 9.539614 2.743358 10.613017 10.879505 46 H 7.351324 6.614974 2.666950 8.605708 7.973238 47 H 11.249276 11.172338 4.654269 12.615522 12.549223 48 H 9.774537 8.825206 4.627524 11.001950 10.151124 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036291 8.844053 0.000000 24 C 7.815774 2.537485 9.796371 0.000000 25 C 2.088506 7.657135 5.589316 7.943669 0.000000 26 C 8.862792 3.026001 11.097048 1.402629 9.064483 27 C 7.977085 3.773733 9.755373 1.402184 7.750769 28 C 9.901159 4.408739 12.200891 2.424058 9.889799 29 C 9.113959 4.955436 10.989125 2.424700 8.696297 30 C 10.019464 5.215671 12.157201 2.801043 9.726230 31 C 11.246401 6.620584 13.427235 4.229612 10.803455 32 H 4.930678 4.211768 4.837640 5.685539 6.023422 33 H 3.203465 3.816142 6.126235 4.646706 3.869978 34 H 2.644984 4.592493 5.110184 6.042052 4.134011 35 H 6.390923 4.862514 5.727548 4.886812 6.512255 36 H 6.129036 5.779463 4.315784 6.388948 6.559186 37 H 6.991114 4.636389 5.931180 5.351920 7.578724 38 H 3.677386 5.656811 5.119681 5.614879 3.141401 39 H 4.677447 7.270772 3.372760 7.413591 4.267022 40 H 5.003237 8.507833 2.161976 9.978199 6.284337 41 H 5.755441 9.427403 2.144302 9.832658 5.512406 42 H 1.081213 6.934023 5.132022 8.204212 3.148260 43 H 7.602818 1.080661 9.815399 2.947043 8.461869 44 H 3.134154 8.477185 6.176443 8.508441 1.081417 45 H 9.016516 2.729459 11.340681 2.164276 9.444986 46 H 7.369267 4.037335 8.850022 2.145969 7.036405 47 H 10.755937 5.069333 13.191309 3.407428 10.804892 48 H 9.439622 5.897360 11.142509 3.408300 8.795582 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.384432 2.788049 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410558 1.402242 1.401100 0.000000 31 C 3.716596 3.717228 2.451664 2.451939 1.428570 32 H 6.805110 6.137547 8.072380 7.516148 8.388242 33 H 5.724582 4.958849 6.826758 6.196569 7.034801 34 H 7.067163 6.504416 8.287656 7.811990 8.621639 35 H 6.224180 4.673223 7.163322 5.859359 7.011504 36 H 7.683018 6.353701 8.740646 7.593005 8.706045 37 H 6.511350 5.540642 7.607119 6.790912 7.733613 38 H 6.937251 5.272395 7.792570 6.348711 7.540489 39 H 8.799883 7.016093 9.685978 8.091645 9.375365 40 H 11.144871 10.237248 12.381568 11.568027 12.580647 41 H 11.211726 9.485894 12.145458 10.565279 11.855886 42 H 9.182862 8.526423 10.301659 9.719263 10.550549 43 H 2.918810 4.319594 4.254064 5.319517 5.296661 44 H 9.628440 8.165637 10.342170 8.989933 10.052938 45 H 1.084977 3.403695 2.130489 3.873572 3.387883 46 H 3.392282 1.084192 3.872158 2.147639 3.397342 47 H 2.146706 3.872772 1.084735 3.408771 2.158498 48 H 3.873540 2.148098 3.408943 1.084859 2.157369 31 32 33 34 35 31 C 0.000000 32 H 9.788282 0.000000 33 H 8.352290 3.259410 0.000000 34 H 9.983439 2.602181 1.779798 0.000000 35 H 8.252859 3.058804 4.254746 4.738206 0.000000 36 H 9.984504 2.498514 4.713454 4.524652 1.776397 37 H 9.041937 2.475745 4.854600 4.871516 1.774399 38 H 8.708156 4.031752 2.591003 3.460212 3.479916 39 H 10.524034 4.309884 4.524475 4.584928 3.530655 40 H 13.938027 4.492714 6.144202 4.648717 6.444294 41 H 13.000266 5.796745 6.597030 6.121066 5.549700 42 H 11.823778 4.890542 3.588055 2.544674 6.823757 43 H 6.630887 5.145013 4.654815 5.372624 5.919642 44 H 11.033380 6.955179 4.763839 5.186178 7.107922 45 H 4.580175 6.837109 5.914306 7.076181 6.693329 46 H 4.596620 5.569463 4.484941 6.007082 3.809116 47 H 2.673796 8.950435 7.708463 9.122179 8.185061 48 H 2.674431 8.045525 6.696651 8.343470 6.073015 36 37 38 39 40 36 H 0.000000 37 H 1.772779 0.000000 38 H 3.979704 4.813881 0.000000 39 H 3.150807 4.694800 2.413507 0.000000 40 H 4.942960 6.142441 6.049020 4.950046 0.000000 41 H 4.508371 6.276529 4.768307 2.500113 4.298671 42 H 6.392970 7.164474 4.507462 5.345920 4.640026 43 H 6.815940 5.598550 6.650244 8.331255 9.347635 44 H 7.242545 8.325103 3.665312 4.650124 7.100319 45 H 7.997237 6.729871 7.455349 9.302989 11.181063 46 H 5.518099 4.921449 4.374079 6.001133 9.482302 47 H 9.728503 8.524247 8.818501 10.742249 13.283541 48 H 7.835919 7.199421 6.444570 8.069131 11.911424 41 42 43 44 45 41 H 0.000000 42 H 6.217833 0.000000 43 H 10.472588 7.597230 0.000000 44 H 5.775727 4.165360 9.284076 0.000000 45 H 11.649195 9.213948 2.255996 10.091489 0.000000 46 H 8.468219 7.982318 4.790298 7.426239 4.295994 47 H 13.195907 11.109137 4.703379 11.264289 2.453583 48 H 10.510271 10.134019 6.341518 8.970756 4.958395 46 47 48 46 H 0.000000 47 H 4.956890 0.000000 48 H 2.481071 4.304180 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758277 0.0625402 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339062165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000003 0.000017 -0.000006 Rot= 1.000000 0.000005 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2134 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 5 cycles NFock= 5 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 0.000003873 -0.000002366 0.000004265 2 9 0.000002230 -0.000002081 0.000000665 3 9 0.000002794 0.000001781 0.000000865 4 8 -0.000002085 0.000005041 0.000003609 5 7 0.000004879 -0.000000913 -0.000001816 6 7 -0.000002510 -0.000002344 -0.000002657 7 7 -0.000000582 -0.000001325 0.000004972 8 7 -0.000002542 0.000000024 0.000007979 9 7 0.000001877 0.000002675 -0.000001585 10 6 -0.000001859 0.000003410 -0.000005023 11 6 0.000000484 -0.000002908 -0.000001740 12 6 -0.000001681 -0.000001984 0.000004183 13 6 0.000002060 -0.000000548 0.000009368 14 6 -0.000000105 0.000003073 -0.000000811 15 6 -0.000000352 0.000000437 -0.000007471 16 6 0.000001141 0.000000973 -0.000006376 17 6 -0.000001917 0.000001081 -0.000001324 18 6 0.000004196 0.000001315 0.000000724 19 6 0.000000923 -0.000000658 0.000000241 20 6 0.000003618 0.000003204 -0.000000104 21 6 -0.000003756 0.000001632 0.000003968 22 6 -0.000001938 -0.000003643 -0.000004646 23 6 -0.000006588 -0.000000845 0.000001403 24 6 -0.000001403 -0.000000314 -0.000001647 25 6 0.000002426 -0.000002570 0.000003091 26 6 -0.000002563 -0.000002155 -0.000000880 27 6 0.000000636 0.000000002 0.000001558 28 6 0.000003880 0.000000809 -0.000003465 29 6 -0.000000875 0.000002201 -0.000002695 30 6 -0.000000634 0.000000213 0.000000849 31 6 -0.000002167 0.000000935 0.000000164 32 1 -0.000001904 -0.000001201 -0.000001648 33 1 0.000000269 -0.000002064 0.000000204 34 1 0.000001069 -0.000001499 0.000001182 35 1 -0.000000148 0.000001445 -0.000002241 36 1 -0.000000062 0.000000939 -0.000002562 37 1 0.000000481 0.000000488 -0.000003346 38 1 0.000000473 -0.000000877 0.000000197 39 1 -0.000001353 0.000002679 0.000000265 40 1 -0.000000108 -0.000000961 -0.000000808 41 1 -0.000000717 0.000003076 0.000001064 42 1 0.000001565 -0.000004361 0.000002863 43 1 -0.000000080 -0.000003800 -0.000001650 44 1 -0.000000352 0.000000981 0.000005721 45 1 0.000000593 -0.000001965 -0.000002716 46 1 -0.000001048 0.000001456 -0.000000411 47 1 -0.000000218 -0.000001062 -0.000002388 48 1 0.000000080 0.000002576 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009368 RMS 0.000002596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005209 RMS 0.000001110 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= -2.99D-09 DEPred=-2.64D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.47D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00271 0.00355 0.00426 0.00532 Eigenvalues --- 0.00784 0.00989 0.01273 0.01332 0.01513 Eigenvalues --- 0.01801 0.01811 0.01961 0.02060 0.02073 Eigenvalues --- 0.02094 0.02135 0.02142 0.02172 0.02177 Eigenvalues --- 0.02181 0.02184 0.02205 0.02211 0.02216 Eigenvalues --- 0.02238 0.02247 0.02269 0.02277 0.02290 Eigenvalues --- 0.02464 0.02497 0.02522 0.02914 0.03887 Eigenvalues --- 0.04847 0.04893 0.05292 0.05590 0.05623 Eigenvalues --- 0.05708 0.05831 0.06193 0.06397 0.06454 Eigenvalues --- 0.06899 0.08100 0.08628 0.09391 0.12560 Eigenvalues --- 0.14645 0.15761 0.15846 0.15959 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16010 0.16099 0.16191 0.17079 0.17312 Eigenvalues --- 0.17853 0.18967 0.20050 0.22000 0.22325 Eigenvalues --- 0.22694 0.23127 0.23433 0.23841 0.24136 Eigenvalues --- 0.24258 0.24574 0.24762 0.24991 0.25013 Eigenvalues --- 0.25054 0.25664 0.25885 0.26231 0.26755 Eigenvalues --- 0.27418 0.27948 0.28899 0.29552 0.30831 Eigenvalues --- 0.31995 0.32997 0.33720 0.34444 0.34476 Eigenvalues --- 0.34514 0.34690 0.34808 0.35072 0.35356 Eigenvalues --- 0.35404 0.35421 0.35458 0.35501 0.35519 Eigenvalues --- 0.35561 0.35637 0.35844 0.35962 0.36076 Eigenvalues --- 0.36623 0.41332 0.41704 0.42452 0.42941 Eigenvalues --- 0.42960 0.44436 0.45308 0.45536 0.46497 Eigenvalues --- 0.46759 0.47420 0.47546 0.47638 0.48083 Eigenvalues --- 0.48393 0.48825 0.49518 0.51610 0.52169 Eigenvalues --- 0.53336 0.55185 0.56641 0.57726 0.62406 Eigenvalues --- 0.64027 0.65469 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.68010484D-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: 1.19718 -0.19718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016091 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30238 0.00001 0.00000 0.00002 0.00002 3.30239 R2 3.23342 -0.00000 -0.00000 -0.00001 -0.00001 3.23341 R3 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R4 2.53007 -0.00000 -0.00000 -0.00001 -0.00001 2.53006 R5 2.65295 -0.00000 -0.00000 -0.00000 -0.00000 2.65295 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55003 -0.00000 0.00000 -0.00001 -0.00001 2.55003 R8 2.73604 -0.00000 -0.00000 -0.00001 -0.00001 2.73603 R9 2.53441 0.00000 0.00000 0.00001 0.00001 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60072 0.00000 -0.00000 0.00001 0.00001 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55571 0.00000 0.00000 0.00001 0.00001 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94797 0.00000 0.00000 0.00001 0.00001 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89774 -0.00000 -0.00000 -0.00001 -0.00001 2.89773 R19 2.89049 -0.00000 -0.00000 -0.00000 -0.00000 2.89049 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 -0.00000 0.00000 0.00000 2.06826 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63622 -0.00001 0.00000 -0.00001 -0.00001 2.63621 R25 2.63849 0.00000 0.00000 0.00000 0.00001 2.63849 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62876 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59434 -0.00000 -0.00000 -0.00000 -0.00000 2.59434 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61858 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65059 -0.00000 0.00000 -0.00000 0.00000 2.65059 R41 2.64974 -0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 -0.00000 -0.00000 -0.00000 2.69960 A1 1.56334 -0.00000 -0.00000 -0.00000 -0.00000 1.56334 A2 1.87008 0.00000 -0.00001 0.00001 0.00001 1.87008 A3 2.09740 0.00000 0.00000 0.00000 0.00001 2.09741 A4 1.91072 0.00000 -0.00000 0.00001 0.00000 1.91073 A5 2.27428 -0.00000 -0.00000 -0.00001 -0.00001 2.27427 A6 1.95612 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00001 -0.00001 1.79317 A8 1.79115 -0.00000 -0.00000 -0.00001 -0.00001 1.79114 A9 1.87368 0.00000 -0.00000 0.00001 0.00001 1.87369 A10 1.90493 -0.00000 -0.00000 0.00000 -0.00000 1.90493 A11 1.93191 0.00000 -0.00000 0.00001 0.00001 1.93192 A12 1.91958 -0.00000 -0.00000 -0.00001 -0.00001 1.91956 A13 1.90805 -0.00000 -0.00000 -0.00002 -0.00002 1.90803 A14 1.92505 0.00000 0.00001 0.00000 0.00001 1.92506 A15 1.94102 0.00000 0.00000 0.00001 0.00001 1.94103 A16 1.96907 -0.00000 -0.00000 -0.00000 -0.00000 1.96907 A17 1.85550 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0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00001 0.00000 3.13767 D120 -0.00267 0.00000 -0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000909 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-9.077758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748868 -1.704487 2.570856 2 9 0 -3.564776 -1.109917 1.739340 3 9 0 -6.999613 -1.094635 -1.432670 4 8 0 -0.861951 0.277970 -1.256940 5 7 0 -2.124735 2.034337 0.723162 6 7 0 1.547857 -1.024393 0.235668 7 7 0 -1.821366 2.733787 -0.390238 8 7 0 -3.503367 3.733457 0.726704 9 7 0 8.642908 0.946607 -1.673320 10 6 0 -1.552110 -0.213040 -0.137358 11 6 0 -0.886042 -1.565531 0.263557 12 6 0 -1.425588 0.802086 1.021494 13 6 0 -3.028458 -0.454683 -0.474042 14 6 0 -0.803128 -2.517185 -0.931054 15 6 0 0.477259 -1.386158 0.874145 16 6 0 -3.962266 -0.887585 0.467596 17 6 0 -3.505784 -0.251025 -1.770246 18 6 0 2.648410 -0.970154 1.060225 19 6 0 -5.297769 -1.109727 0.177648 20 6 0 -4.837651 -0.460828 -2.112605 21 6 0 -3.129458 2.640791 1.372346 22 6 0 2.400706 -1.307127 2.367835 23 6 0 -5.712876 -0.887084 -1.126483 24 6 0 3.943287 -0.567489 0.493746 25 6 0 -2.677946 3.740827 -0.344595 26 6 0 5.121845 -0.592199 1.253851 27 6 0 4.010109 -0.145476 -0.841754 28 6 0 6.330782 -0.203610 0.702372 29 6 0 5.214276 0.244758 -1.404678 30 6 0 6.383902 0.218678 -0.633717 31 6 0 7.629283 0.619916 -1.207164 32 1 0 -1.530036 -2.010478 1.028525 33 1 0 -0.367140 1.031119 1.170158 34 1 0 -1.840245 0.404088 1.947639 35 1 0 -0.145403 -2.104358 -1.697330 36 1 0 -1.793460 -2.677849 -1.364762 37 1 0 -0.405439 -3.484179 -0.612451 38 1 0 -1.056717 1.232809 -1.319261 39 1 0 -2.797775 0.074344 -2.524109 40 1 0 -5.986095 -1.444307 0.944501 41 1 0 -5.196095 -0.299747 -3.122981 42 1 0 -3.543747 2.261948 2.296393 43 1 0 3.083540 -1.339556 3.204803 44 1 0 -2.698061 4.503463 -1.111044 45 1 0 5.101880 -0.923692 2.286753 46 1 0 3.099297 -0.127539 -1.429608 47 1 0 7.236851 -0.227322 1.298294 48 1 0 5.255638 0.571196 -2.438430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433109 0.000000 3 F 8.742946 4.675466 0.000000 4 O 4.601836 4.267223 6.291727 0.000000 5 N 5.064620 3.604535 6.180818 2.932618 0.000000 6 N 2.560081 5.329855 8.709049 3.119487 4.804312 7 N 5.922201 4.727435 6.523628 2.775372 1.349415 8 N 7.145183 4.948482 6.340119 4.780410 2.188070 9 N 9.346508 12.841460 15.776979 9.537442 11.084603 10 C 3.854003 2.894341 5.668363 1.403878 2.473681 11 C 2.831231 3.092109 6.361972 2.389767 3.834664 12 C 3.662198 2.957564 6.378889 2.404921 1.447844 13 C 5.010151 2.369817 4.135043 2.417325 2.906068 14 C 3.915680 4.091224 6.377436 2.814703 5.019903 15 C 1.747551 4.142815 7.830070 3.017337 4.300343 16 C 5.223582 1.350837 3.588783 3.734233 3.461136 17 C 6.249783 3.613637 3.610052 2.744663 3.653390 18 C 2.535649 6.251753 9.965660 4.387448 5.650088 19 C 6.530161 2.332841 2.342995 4.864178 4.500097 20 C 7.395315 4.108407 2.353318 4.133301 4.650520 21 C 5.946367 3.793678 6.066269 4.199721 1.341154 22 C 1.711047 6.001739 10.141745 5.128007 5.860883 23 C 7.489499 3.588444 1.338851 4.990575 4.983035 24 C 3.976363 7.629990 11.123669 5.183629 6.606286 25 C 7.063594 5.353408 6.575896 4.015170 2.087643 26 C 4.700491 8.715567 12.425763 6.547295 7.726140 27 C 4.971129 8.060464 11.066349 4.908019 6.696033 28 C 6.074671 9.990934 13.529662 7.470356 8.746691 29 C 6.288427 9.422938 12.287142 6.078114 7.848018 30 C 6.761765 10.313717 13.471510 7.272847 8.805376 31 C 8.186354 11.703895 14.730755 8.498262 10.043287 32 H 2.768722 2.335902 6.067333 3.302527 4.099689 33 H 3.269705 3.890100 7.435270 2.588991 2.072533 34 H 3.396762 2.304258 6.347577 3.352952 2.058639 35 H 4.379159 4.948912 6.933238 2.526435 5.187035 36 H 4.785390 3.902745 5.441986 3.101000 5.164675 37 H 3.825333 4.598854 7.061573 3.844156 5.932441 38 H 5.198159 4.597148 6.383407 0.976491 2.440205 39 H 6.457676 4.490853 4.495909 2.322627 3.852184 40 H 6.933430 2.570286 2.607763 5.836903 5.201928 41 H 8.350788 5.192278 2.596474 4.754017 5.447386 42 H 5.851024 3.417634 6.092255 4.873846 2.130835 43 H 2.446580 6.811785 11.101176 6.171744 6.683399 44 H 7.998522 6.354991 7.067212 4.609488 3.128833 45 H 4.431599 8.685923 12.661337 7.040527 7.963587 46 H 4.900510 7.444271 10.145111 3.985691 6.049681 47 H 6.774611 10.846596 14.521960 8.507357 9.648066 48 H 7.112149 9.903515 12.408776 6.237531 8.161271 6 7 8 9 10 6 N 0.000000 7 N 5.085995 0.000000 8 N 6.956516 2.253004 0.000000 9 N 7.607157 10.693052 12.690889 0.000000 10 C 3.226025 2.969889 4.486518 10.375084 0.000000 11 C 2.493486 4.448193 5.928252 10.043069 1.560004 12 C 3.576999 2.425097 3.605136 10.423893 1.545777 13 C 4.665931 3.410342 4.382676 11.816204 1.533411 14 C 3.019403 5.376058 7.007851 10.088430 2.549512 15 C 1.297962 4.884290 6.486723 8.866183 2.552975 16 C 5.516698 4.293445 4.650995 12.916586 2.574846 17 C 5.491910 3.694698 4.702219 12.207967 2.546490 18 C 1.376246 5.983471 7.751100 6.861505 4.433034 19 C 6.846403 5.213490 5.194013 14.212568 3.864355 20 C 6.826910 4.719120 5.237749 13.560948 3.841586 21 C 6.050031 2.196919 1.323095 12.277416 3.593269 22 C 2.313748 6.462341 7.934663 7.770158 4.806014 23 C 7.388677 5.366248 5.446617 14.482748 4.329512 24 C 2.452234 6.701573 8.602620 5.392134 5.542861 25 C 6.395423 1.322854 1.352427 11.736052 4.116251 26 C 3.741240 7.872318 9.663512 4.830543 6.827950 27 C 2.827724 6.519212 8.599914 4.831871 5.607051 28 C 4.875230 8.733820 10.592997 3.508966 7.927497 29 C 4.212377 7.531575 9.628662 3.510025 6.899251 30 C 5.068371 8.585539 10.581234 2.591094 7.963230 31 C 6.462914 9.718569 11.720490 1.162525 9.280963 32 H 3.327823 4.960425 6.080948 10.933120 2.142558 33 H 2.960678 2.729229 4.163557 9.448465 2.159093 34 H 4.055938 3.300534 3.916804 11.104152 2.193417 35 H 2.787460 5.284411 7.157650 9.302869 2.826557 36 H 4.057054 5.498753 6.957216 11.052134 2.764065 37 H 3.253493 6.381014 7.967733 10.130641 3.498703 38 H 3.781080 1.923722 4.052816 9.710303 1.932043 39 H 5.263849 3.546748 4.945176 11.505386 2.707555 40 H 7.578865 6.048386 5.746357 15.052481 4.727225 41 H 7.568786 5.297076 5.826847 13.970431 4.711698 42 H 6.400863 3.226022 2.151951 12.884227 4.001915 43 H 3.357590 7.319463 8.675470 7.741396 5.824802 44 H 7.099200 2.102357 2.149127 11.898948 4.950421 45 H 4.104652 8.274948 9.908232 5.631970 7.117367 46 H 2.446315 5.786225 7.946833 5.651974 4.828334 47 H 5.842016 9.678358 11.461535 3.490788 8.905455 48 H 4.841936 7.678273 9.835555 3.492840 7.228789 11 12 13 14 15 11 C 0.000000 12 C 2.543853 0.000000 13 C 2.523486 2.526913 0.000000 14 C 1.529580 3.900956 3.068366 0.000000 15 C 1.504520 2.903610 3.869794 2.485429 0.000000 16 C 3.156643 3.097825 1.395022 3.819944 4.485893 17 C 3.567539 3.637316 1.396231 3.625476 4.913854 18 C 3.671717 4.442949 5.903094 4.274531 2.218464 19 C 4.436043 4.400101 2.450216 4.838590 5.823441 20 C 4.741490 4.802051 2.440923 4.679961 6.166456 21 C 4.894433 2.531226 3.605732 6.109188 5.428897 22 C 3.911198 4.571864 6.186982 4.755151 2.436597 23 C 5.068612 5.084086 2.796203 5.176972 6.524520 24 C 4.936749 5.565885 7.039500 5.325394 3.581658 25 C 5.633667 3.474306 4.212116 6.559085 6.142200 26 C 6.166260 6.698276 8.332584 6.601870 4.727232 27 C 5.216375 5.823777 7.054945 5.366584 4.118814 28 C 7.357305 7.827806 9.436226 7.675505 5.974249 29 C 6.578301 7.091173 8.324540 6.637907 5.503840 30 C 7.539269 8.004263 9.437766 7.695892 6.303775 31 C 8.913470 9.326886 10.736837 9.001288 7.714119 32 H 1.094478 2.814512 2.631250 2.150604 2.107805 33 H 2.798888 1.093101 3.463180 4.146762 2.577568 34 H 2.761527 1.089994 2.830879 4.230404 3.119005 35 H 2.164246 4.180705 3.539756 1.090966 2.741533 36 H 2.170733 4.235504 2.694637 1.093011 3.440543 37 H 2.163234 4.699207 4.009643 1.093043 2.718606 38 H 3.219495 2.408469 2.729430 3.778553 3.744742 39 H 3.756993 3.870892 2.129755 3.637645 4.940348 40 H 5.146739 5.084332 3.426257 5.615329 6.463998 41 H 5.625603 5.710292 3.426300 5.386997 7.024547 42 H 5.083838 2.871091 3.914194 6.384944 5.612482 43 H 4.945662 5.448459 7.188422 5.796405 3.496689 44 H 6.481175 4.457252 5.009804 7.274109 6.979345 45 H 6.352990 6.869282 8.599090 6.911050 4.857618 46 H 4.562626 5.229406 6.210435 4.603030 3.710321 47 H 8.297161 8.727781 10.419666 8.651863 6.871309 48 H 7.041773 7.527494 8.575400 6.965552 6.134924 16 17 18 19 20 16 C 0.000000 17 C 2.370975 0.000000 18 C 6.637700 6.811962 0.000000 19 C 1.384553 2.782601 7.996261 0.000000 20 C 2.757872 1.391077 8.146617 2.424466 0.000000 21 C 3.736519 4.287202 6.820564 4.493914 4.968183 22 C 6.653896 7.288738 1.372864 8.006398 8.554787 23 C 2.367642 2.385425 8.642899 1.386594 1.385694 24 C 7.912073 7.791949 1.469606 9.262346 9.160202 25 C 4.871482 4.318875 7.248236 5.537517 5.044214 26 C 9.122857 9.148636 2.509625 10.487822 10.513888 27 C 8.113192 7.573763 2.480290 9.413052 8.944125 28 C 10.318419 10.142688 3.778294 11.675598 11.520596 29 C 9.433798 8.741791 3.759711 10.716412 10.101498 30 C 10.463264 9.965852 4.270440 11.784923 11.338963 31 C 11.808530 11.183261 5.698988 13.115565 12.546405 32 H 2.737019 3.851282 4.306123 3.966252 4.817513 33 H 4.135208 4.487868 3.620873 5.466205 5.743510 34 H 2.891698 4.126241 4.777454 4.168810 5.120361 35 H 4.553667 3.838271 4.086064 5.572407 4.989072 36 H 3.356531 2.997657 5.341067 4.137417 3.839472 37 H 4.534294 4.626653 4.294667 5.495196 5.570962 38 H 4.016360 2.898807 4.923714 5.070970 4.218207 39 H 3.351365 1.084183 6.602981 3.866715 2.148683 40 H 2.152501 3.865969 8.648288 1.083420 3.410579 41 H 3.841892 2.165506 8.915432 3.400082 1.084108 42 H 3.665953 4.780589 7.093476 4.351306 5.341063 43 H 7.572315 8.327977 2.219237 8.914192 9.580827 44 H 5.757926 4.867455 7.953593 6.318790 5.497741 45 H 9.244964 9.539581 2.743363 10.612993 10.879470 46 H 7.351375 6.615012 2.666939 8.605736 7.973250 47 H 11.249276 11.172319 4.654274 12.615514 12.549197 48 H 9.774598 8.825250 4.627524 11.001989 10.151143 21 22 23 24 25 21 C 0.000000 22 C 6.867297 0.000000 23 C 5.036278 8.844032 0.000000 24 C 7.815927 2.537485 9.796364 0.000000 25 C 2.088500 7.657142 5.589250 7.943874 0.000000 26 C 8.862858 3.026001 11.097032 1.402630 9.064595 27 C 7.977402 3.773735 9.755382 1.402184 7.751168 28 C 9.901293 4.408743 12.200882 2.424060 9.889990 29 C 9.114315 4.955440 10.989136 2.424701 8.696749 30 C 10.019727 5.215673 12.157202 2.801041 9.726572 31 C 11.246702 6.620584 13.427239 4.229609 10.803845 32 H 4.930585 4.211792 4.837584 5.685549 6.023344 33 H 3.203486 3.816123 6.126251 4.646812 3.869990 34 H 2.644971 4.592438 5.110247 6.042103 4.133994 35 H 6.390926 4.862491 5.727511 4.886733 6.512285 36 H 6.128995 5.779463 4.315719 6.388891 6.559151 37 H 6.991062 4.636390 5.931106 5.351837 7.578704 38 H 3.677420 5.656830 5.119661 5.614989 3.141419 39 H 4.677502 7.270748 3.372761 7.413589 4.267053 40 H 5.003144 8.507828 2.161972 9.978207 6.284206 41 H 5.755495 9.427368 2.144302 9.832635 5.512418 42 H 1.081213 6.933968 5.132018 8.204324 3.148256 43 H 7.602788 1.080661 9.815380 2.947046 8.461869 44 H 3.134147 8.477204 6.176353 8.508667 1.081416 45 H 9.016462 2.729457 11.340655 2.164276 9.444968 46 H 7.369666 4.037330 8.850039 2.145965 7.036906 47 H 10.756017 5.069339 13.191295 3.407430 10.805021 48 H 9.440077 5.897366 11.142534 3.408303 8.796161 26 27 28 29 30 26 C 0.000000 27 C 2.413934 0.000000 28 C 1.384435 2.788050 0.000000 29 C 2.788695 1.385347 2.426371 0.000000 30 C 2.411063 2.410556 1.402242 1.401101 0.000000 31 C 3.716593 3.717226 2.451658 2.451940 1.428568 32 H 6.805131 6.137539 8.072398 7.516137 8.388241 33 H 5.724607 4.959080 6.826825 6.196802 7.034955 34 H 7.067151 6.504566 8.287682 7.812150 8.621738 35 H 6.224146 4.673062 7.163265 5.859194 7.011389 36 H 7.683001 6.353571 8.740607 7.592865 8.705948 37 H 6.511336 5.540450 7.607073 6.790714 7.733482 38 H 6.937304 5.272609 7.792652 6.348928 7.540639 39 H 8.799866 7.016119 9.685968 8.091670 9.375372 40 H 11.144869 10.237273 12.381575 11.568055 12.580664 41 H 11.211694 9.485884 12.145429 10.565268 11.855865 42 H 9.182894 8.526688 10.301757 9.719566 10.550768 43 H 2.918808 4.319604 4.254071 5.319531 5.296670 44 H 9.628574 8.166070 10.342389 8.990432 10.053322 45 H 1.084976 3.403695 2.130489 3.873574 3.387881 46 H 3.392280 1.084192 3.872159 2.147642 3.397342 47 H 2.146710 3.872773 1.084734 3.408772 2.158497 48 H 3.873543 2.148101 3.408944 1.084858 2.157368 31 32 33 34 35 31 C 0.000000 32 H 9.788279 0.000000 33 H 8.352456 3.259402 0.000000 34 H 9.983553 2.602140 1.779799 0.000000 35 H 8.252737 3.058808 4.254747 4.738205 0.000000 36 H 9.984397 2.498519 4.713454 4.524657 1.776397 37 H 9.041794 2.475745 4.854593 4.871483 1.774398 38 H 8.708317 4.031754 2.591023 3.460250 3.479959 39 H 10.524045 4.309855 4.524490 4.584989 3.530635 40 H 13.938048 4.492669 6.144209 4.648755 6.444271 41 H 13.000248 5.796688 6.597049 6.121136 5.549649 42 H 11.824034 4.890414 3.588060 2.544640 6.823723 43 H 6.630894 5.145037 4.654790 5.372561 5.919619 44 H 11.033821 6.955104 4.763848 5.186161 7.107960 45 H 4.580169 6.837145 5.914241 7.076093 6.693344 46 H 4.596623 5.569434 4.485249 6.007287 3.808880 47 H 2.673787 8.950460 7.708487 9.122171 8.185029 48 H 2.674431 8.045507 6.696945 8.343685 6.072813 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979712 4.813909 0.000000 39 H 3.150761 4.694762 2.413501 0.000000 40 H 4.942925 6.142386 6.048995 4.950045 0.000000 41 H 4.508285 6.276445 4.768290 2.500107 4.298666 42 H 6.392898 7.164379 4.507483 5.345964 4.639935 43 H 6.815943 5.598554 6.650258 8.331230 9.347631 44 H 7.242507 8.325091 3.665316 4.650139 7.100169 45 H 7.997271 6.729936 7.455343 9.302957 11.181049 46 H 5.517912 4.921174 4.374377 6.001179 9.482332 47 H 9.728488 8.524239 8.818551 10.742229 13.283543 48 H 7.835741 7.199170 6.444850 8.069179 11.911466 41 42 43 44 45 41 H 0.000000 42 H 6.217890 0.000000 43 H 10.472555 7.597168 0.000000 44 H 5.775715 4.165358 9.284089 0.000000 45 H 11.649155 9.213862 2.255982 10.091487 0.000000 46 H 8.468217 7.982654 4.790302 7.426778 4.295990 47 H 13.195873 11.109184 4.703385 11.264445 2.453586 48 H 10.510274 10.134415 6.341535 8.971399 4.958396 46 47 48 46 H 0.000000 47 H 4.956890 0.000000 48 H 2.481080 4.304178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758314 0.0625388 0.0596771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3348799886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000002 0.000002 0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 5 cycles NFock= 5 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 0.000002093 -0.000003713 -0.000000024 2 9 0.000000231 -0.000002346 0.000000690 3 9 -0.000000638 0.000001309 -0.000000012 4 8 -0.000002681 0.000002463 0.000001933 5 7 0.000001282 -0.000000795 0.000003070 6 7 -0.000001907 -0.000001266 -0.000000450 7 7 -0.000004008 0.000000178 0.000004659 8 7 -0.000000310 -0.000001601 0.000004052 9 7 -0.000000926 0.000001693 -0.000000285 10 6 -0.000000615 0.000000571 -0.000000477 11 6 0.000000891 -0.000000260 -0.000002061 12 6 0.000000167 -0.000001901 0.000000949 13 6 0.000001037 0.000000204 0.000002911 14 6 -0.000000284 0.000002412 -0.000001059 15 6 0.000000662 0.000000225 -0.000004752 16 6 0.000002109 0.000000550 -0.000002491 17 6 -0.000000448 0.000001786 0.000000279 18 6 0.000003238 -0.000001003 -0.000000886 19 6 -0.000002467 -0.000000573 -0.000002011 20 6 0.000000747 0.000002399 -0.000000040 21 6 0.000000319 -0.000002353 0.000003923 22 6 -0.000001241 -0.000001863 -0.000002787 23 6 0.000000090 0.000000233 0.000003180 24 6 -0.000000882 -0.000000808 -0.000002015 25 6 0.000002842 0.000002450 0.000002048 26 6 -0.000000913 -0.000001073 -0.000002373 27 6 0.000000045 0.000000347 0.000001713 28 6 0.000000555 0.000000130 -0.000003594 29 6 0.000000212 0.000001872 -0.000000965 30 6 -0.000000704 0.000000151 0.000000652 31 6 0.000001127 0.000002338 -0.000001887 32 1 -0.000000011 -0.000001818 -0.000001650 33 1 0.000000305 -0.000001122 0.000001078 34 1 0.000000744 -0.000002197 0.000001188 35 1 -0.000000305 0.000001554 -0.000002242 36 1 -0.000000423 0.000000979 -0.000002664 37 1 0.000000491 0.000000263 -0.000003824 38 1 0.000000370 -0.000000026 0.000002087 39 1 -0.000000836 0.000002727 0.000000343 40 1 0.000000718 -0.000001087 -0.000000103 41 1 -0.000000434 0.000003154 0.000001118 42 1 0.000000584 -0.000003354 0.000003389 43 1 0.000000423 -0.000003184 -0.000001723 44 1 -0.000000853 0.000001620 0.000005532 45 1 0.000000566 -0.000002376 -0.000001641 46 1 -0.000000771 0.000001626 -0.000001019 47 1 0.000000107 -0.000001199 -0.000001783 48 1 -0.000000298 0.000002680 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005532 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002430 RMS 0.000000627 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= -9.02D-10 DEPred=-9.08D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 4.40D-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 0 -1 0 Eigenvalues --- 0.00069 0.00272 0.00359 0.00376 0.00529 Eigenvalues --- 0.00768 0.00990 0.01269 0.01338 0.01507 Eigenvalues --- 0.01801 0.01865 0.01984 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02157 0.02165 0.02180 Eigenvalues --- 0.02183 0.02191 0.02204 0.02211 0.02216 Eigenvalues --- 0.02238 0.02247 0.02269 0.02277 0.02291 Eigenvalues --- 0.02471 0.02496 0.02520 0.02916 0.03887 Eigenvalues --- 0.04829 0.04921 0.05499 0.05614 0.05650 Eigenvalues --- 0.05701 0.05856 0.06318 0.06465 0.06555 Eigenvalues --- 0.06962 0.08164 0.08638 0.09405 0.12568 Eigenvalues --- 0.14768 0.15104 0.15909 0.15959 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16040 0.16102 0.16158 0.17085 0.17178 Eigenvalues --- 0.17767 0.18985 0.20017 0.22007 0.22267 Eigenvalues --- 0.22739 0.22835 0.23499 0.23735 0.24223 Eigenvalues --- 0.24363 0.24589 0.24846 0.24970 0.25022 Eigenvalues --- 0.25144 0.25559 0.25897 0.26352 0.26710 Eigenvalues --- 0.27637 0.28279 0.28827 0.29722 0.30414 Eigenvalues --- 0.31998 0.33000 0.33894 0.34445 0.34478 Eigenvalues --- 0.34514 0.34631 0.34801 0.35084 0.35364 Eigenvalues --- 0.35402 0.35414 0.35473 0.35506 0.35541 Eigenvalues --- 0.35600 0.35644 0.35814 0.35977 0.36029 Eigenvalues --- 0.37047 0.41452 0.41711 0.42459 0.42730 Eigenvalues --- 0.42986 0.44546 0.45130 0.45546 0.46429 Eigenvalues --- 0.46766 0.47424 0.47603 0.47638 0.48430 Eigenvalues --- 0.48685 0.48850 0.49522 0.50820 0.52235 Eigenvalues --- 0.53272 0.54770 0.56163 0.57345 0.62406 Eigenvalues --- 0.64088 0.66878 1.27108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.90031442D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80011 0.19989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30239 0.00000 -0.00000 0.00001 0.00001 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65295 -0.00000 0.00000 -0.00001 -0.00001 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55003 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00001 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89773 -0.00000 0.00000 -0.00001 -0.00001 2.89772 R19 2.89049 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 -0.00000 0.00000 0.00000 2.06826 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63621 -0.00000 0.00000 -0.00001 -0.00000 2.63620 R25 2.63849 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59434 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61858 0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65059 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 -0.00000 0.00000 0.00000 2.61621 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69960 0.00000 0.00000 0.00000 0.00000 2.69960 A1 1.56334 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87008 -0.00000 -0.00000 0.00001 0.00001 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91072 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79317 0.00000 0.00000 0.00000 0.00001 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87369 0.00000 -0.00000 0.00000 0.00000 1.87369 A10 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00001 1.93192 A12 1.91956 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A14 1.92506 0.00000 -0.00000 0.00001 0.00000 1.92506 A15 1.94103 0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96907 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85548 0.00000 0.00000 -0.00000 -0.00000 1.85548 A18 1.91986 -0.00000 0.00000 -0.00001 -0.00001 1.91985 A19 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87338 0.00000 -0.00000 0.00001 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00001 -0.00001 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00001 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 0.00001 0.00001 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14739 0.00000 -0.00000 0.00001 0.00001 2.14740 A28 2.10598 -0.00000 -0.00000 -0.00000 -0.00001 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92390 0.00000 -0.00000 0.00000 0.00000 1.92390 A31 1.93076 0.00000 -0.00000 0.00000 0.00000 1.93077 A32 1.92036 0.00000 0.00000 -0.00000 0.00000 1.92036 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 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0.00000 0.00000 1.92724 A55 2.14397 -0.00000 0.00000 -0.00001 -0.00001 2.14396 A56 2.21196 0.00000 -0.00000 0.00001 0.00001 2.21196 A57 1.92218 0.00000 -0.00000 0.00001 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00001 -0.00000 2.10730 A59 2.25369 0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06908 0.00000 -0.00000 0.00000 0.00000 2.06908 A61 2.08515 -0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 -0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 -0.00000 -0.00000 2.00246 A67 2.12286 0.00000 0.00000 0.00000 0.00001 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07300 A74 2.10045 -0.00000 -0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10029 0.00000 -0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09241 -0.00000 -0.00000 0.00000 0.00000 2.09241 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00658 0.00000 0.00000 0.00002 0.00003 0.00660 D2 3.12384 0.00000 0.00000 0.00000 0.00001 3.12385 D3 -0.00433 -0.00000 -0.00000 -0.00002 -0.00003 -0.00436 D4 3.13385 -0.00000 -0.00001 -0.00002 -0.00002 3.13382 D5 -2.80667 -0.00000 0.00002 0.00000 0.00002 -2.80666 D6 -0.72667 0.00000 0.00002 0.00000 0.00002 -0.72665 D7 1.39524 0.00000 0.00002 0.00001 0.00002 1.39526 D8 3.10394 0.00000 0.00001 -0.00001 -0.00000 3.10393 D9 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D10 -0.98771 0.00000 -0.00000 -0.00002 -0.00003 -0.98773 D11 1.09772 -0.00000 0.00000 -0.00004 -0.00003 1.09769 D12 -3.12501 0.00000 0.00000 -0.00003 -0.00003 -3.12505 D13 2.10658 -0.00000 0.00001 -0.00006 -0.00005 2.10652 D14 -2.09118 -0.00000 0.00001 -0.00008 -0.00006 -2.09124 D15 -0.03073 -0.00000 0.00001 -0.00007 -0.00006 -0.03079 D16 -0.00584 -0.00000 0.00000 -0.00001 -0.00001 -0.00585 D17 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D18 -3.10405 -0.00000 -0.00001 0.00003 0.00002 -3.10403 D19 0.04489 -0.00000 -0.00001 0.00002 0.00001 0.04490 D20 -0.00683 -0.00000 0.00000 -0.00002 -0.00002 -0.00685 D21 -3.12277 -0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D23 -3.13470 -0.00000 0.00000 0.00001 0.00001 -3.13470 D24 0.00485 -0.00000 -0.00000 -0.00002 -0.00003 0.00482 D25 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 -0.00000 -0.00001 -0.00001 0.00815 D27 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D28 -0.00822 0.00000 0.00000 0.00002 0.00002 -0.00820 D29 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D30 -0.91893 0.00000 0.00000 -0.00001 -0.00001 -0.91894 D31 1.24787 -0.00000 0.00001 -0.00002 -0.00001 1.24785 D32 -2.98655 0.00000 0.00000 -0.00001 -0.00001 -2.98656 D33 -2.98951 0.00000 0.00000 -0.00001 -0.00001 -2.98952 D34 -0.82271 0.00000 0.00000 -0.00002 -0.00001 -0.82273 D35 1.22605 0.00000 0.00000 -0.00001 -0.00001 1.22605 D36 1.17760 -0.00000 0.00000 -0.00001 -0.00001 1.17759 D37 -2.93879 -0.00000 0.00000 -0.00002 -0.00002 -2.93880 D38 -0.89002 -0.00000 0.00000 -0.00002 -0.00001 -0.89003 D39 1.16861 -0.00000 -0.00001 0.00001 -0.00000 1.16861 D40 -0.91586 -0.00000 -0.00001 0.00002 0.00001 -0.91585 D41 -3.01681 -0.00000 -0.00001 0.00001 0.00000 -3.01681 D42 -3.06330 -0.00000 -0.00001 0.00001 0.00000 -3.06330 D43 1.13542 0.00000 -0.00001 0.00002 0.00001 1.13543 D44 -0.96554 -0.00000 -0.00001 0.00002 0.00001 -0.96553 D45 -0.95745 0.00000 -0.00000 0.00001 0.00000 -0.95745 D46 -3.04192 0.00000 -0.00001 0.00002 0.00001 -3.04191 D47 1.14031 0.00000 -0.00000 0.00001 0.00001 1.14032 D48 -3.09214 0.00000 -0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 -0.00001 0.00002 0.00001 0.05439 D50 1.13061 0.00000 -0.00000 0.00000 0.00000 1.13061 D51 -2.00606 0.00000 -0.00001 0.00002 0.00001 -2.00605 D52 -0.98213 -0.00000 -0.00001 0.00000 -0.00000 -0.98213 D53 2.16439 -0.00000 -0.00001 0.00002 0.00001 2.16439 D54 1.12610 0.00000 -0.00000 -0.00003 -0.00003 1.12607 D55 -0.97606 -0.00000 -0.00000 -0.00003 -0.00003 -0.97610 D56 -3.06556 -0.00000 -0.00000 -0.00003 -0.00003 -3.06559 D57 -1.06832 -0.00000 -0.00000 -0.00002 -0.00002 -1.06834 D58 3.11270 -0.00000 -0.00000 -0.00003 -0.00003 3.11268 D59 1.02321 -0.00000 -0.00000 -0.00003 -0.00003 1.02318 D60 -3.11745 0.00000 0.00000 -0.00003 -0.00003 -3.11748 D61 1.06357 -0.00000 0.00000 -0.00003 -0.00003 1.06354 D62 -1.02593 -0.00000 0.00000 -0.00003 -0.00003 -1.02596 D63 1.92554 0.00000 0.00002 -0.00003 -0.00001 1.92553 D64 -1.24345 -0.00000 0.00002 -0.00005 -0.00003 -1.24348 D65 -2.17926 0.00000 0.00002 -0.00003 -0.00002 -2.17927 D66 0.93494 -0.00000 0.00002 -0.00006 -0.00004 0.93490 D67 -0.11264 -0.00000 0.00002 -0.00003 -0.00001 -0.11266 D68 3.00156 -0.00000 0.00002 -0.00005 -0.00004 3.00152 D69 -0.00073 0.00000 -0.00000 0.00001 0.00001 -0.00072 D70 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D73 3.14080 -0.00000 0.00000 -0.00001 -0.00001 3.14079 D74 0.00768 -0.00000 0.00001 -0.00002 -0.00001 0.00767 D75 0.00382 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 -0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 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0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00001 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.762667D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748881 -1.704423 2.570899 2 9 0 -3.564810 -1.109905 1.739344 3 9 0 -6.999576 -1.094695 -1.432744 4 8 0 -0.861951 0.277996 -1.256901 5 7 0 -2.124765 2.034352 0.723173 6 7 0 1.547863 -1.024394 0.235687 7 7 0 -1.821375 2.733814 -0.390212 8 7 0 -3.503452 3.733430 0.726659 9 7 0 8.642913 0.946539 -1.673377 10 6 0 -1.552112 -0.213020 -0.137326 11 6 0 -0.886037 -1.565508 0.263596 12 6 0 -1.425608 0.802111 1.021523 13 6 0 -3.028450 -0.454676 -0.474029 14 6 0 -0.803114 -2.517165 -0.931009 15 6 0 0.477264 -1.386124 0.874178 16 6 0 -3.962273 -0.887585 0.467588 17 6 0 -3.505753 -0.251032 -1.770245 18 6 0 2.648421 -0.970135 1.060239 19 6 0 -5.297768 -1.109750 0.177612 20 6 0 -4.837607 -0.460856 -2.112632 21 6 0 -3.129537 2.640773 1.372314 22 6 0 2.400714 -1.307055 2.367862 23 6 0 -5.712850 -0.887122 -1.126528 24 6 0 3.943295 -0.567494 0.493744 25 6 0 -2.677974 3.740838 -0.344598 26 6 0 5.121880 -0.592320 1.253803 27 6 0 4.010090 -0.145386 -0.841726 28 6 0 6.330816 -0.203745 0.702308 29 6 0 5.214255 0.244835 -1.404666 30 6 0 6.383906 0.218642 -0.633749 31 6 0 7.629287 0.619863 -1.207211 32 1 0 -1.530030 -2.010455 1.028565 33 1 0 -0.367163 1.031157 1.170187 34 1 0 -1.840262 0.404116 1.947670 35 1 0 -0.145411 -2.104327 -1.697298 36 1 0 -1.793447 -2.677865 -1.364702 37 1 0 -0.405389 -3.484146 -0.612406 38 1 0 -1.056708 1.232835 -1.319217 39 1 0 -2.797734 0.074344 -2.524097 40 1 0 -5.986104 -1.444335 0.944454 41 1 0 -5.196031 -0.299786 -3.123017 42 1 0 -3.543856 2.261904 2.296338 43 1 0 3.083546 -1.339445 3.204833 44 1 0 -2.698079 4.503478 -1.111043 45 1 0 5.101937 -0.923901 2.286677 46 1 0 3.099256 -0.127364 -1.429546 47 1 0 7.236906 -0.227549 1.298194 48 1 0 5.255595 0.571349 -2.438394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433156 0.000000 3 F 8.742969 4.675467 0.000000 4 O 4.601828 4.267224 6.291712 0.000000 5 N 5.064620 3.604537 6.180833 2.932607 0.000000 6 N 2.560084 5.329890 8.709036 3.119493 4.804350 7 N 5.922191 4.727446 6.523658 2.775371 1.349414 8 N 7.145195 4.948453 6.340087 4.780384 2.188071 9 N 9.346508 12.841500 15.776945 9.537444 11.084660 10 C 3.854003 2.894347 5.668361 1.403876 2.473676 11 C 2.831237 3.092124 6.361964 2.389769 3.834664 12 C 3.662197 2.957576 6.378903 2.404916 1.447843 13 C 5.010159 2.369816 4.135045 2.417316 2.906063 14 C 3.915687 4.091226 6.377405 2.814710 5.019900 15 C 1.747557 4.142846 7.830067 3.017331 4.300351 16 C 5.223612 1.350839 3.588783 3.734225 3.461138 17 C 6.249784 3.613636 3.610052 2.744646 3.653388 18 C 2.535651 6.251796 9.965657 4.387445 5.650121 19 C 6.530193 2.332841 2.342995 4.864169 4.500107 20 C 7.395321 4.108405 2.353318 4.133282 4.650524 21 C 5.946383 3.793647 6.066240 4.199695 1.341155 22 C 1.711045 6.001781 10.141753 5.127989 5.860885 23 C 7.489520 3.588444 1.338850 4.990563 4.983047 24 C 3.976363 7.630031 11.123656 5.183628 6.606331 25 C 7.063592 5.353410 6.575917 4.015160 2.087647 26 C 4.700493 8.715631 12.425763 6.547313 7.726244 27 C 4.971126 8.060479 11.066310 4.907993 6.696015 28 C 6.074674 9.990995 13.529655 7.470372 8.746792 29 C 6.288425 9.422955 12.287098 6.078092 7.848012 30 C 6.761764 10.313756 13.471482 7.272846 8.805427 31 C 8.186355 11.703934 14.730723 8.498262 10.043341 32 H 2.768734 2.335921 6.067338 3.302528 4.099688 33 H 3.269702 3.890120 7.435280 2.588981 2.072532 34 H 3.396766 2.304284 6.347610 3.352950 2.058641 35 H 4.379177 4.948906 6.933175 2.526428 5.187021 36 H 4.785393 3.902733 5.441951 3.101035 5.164687 37 H 3.825335 4.598879 7.061567 3.844155 5.932441 38 H 5.198138 4.597152 6.383413 0.976490 2.440192 39 H 6.457669 4.490855 4.495907 2.322610 3.852179 40 H 6.933470 2.570284 2.607765 5.836894 5.201939 41 H 8.350789 5.192276 2.596474 4.753996 5.447390 42 H 5.851045 3.417569 6.092192 4.873809 2.130832 43 H 2.446577 6.811826 11.101187 6.171720 6.683386 44 H 7.998517 6.354998 7.067242 4.609484 3.128837 45 H 4.431601 8.686004 12.661353 7.040557 7.963732 46 H 4.900504 7.444261 10.145055 3.985635 6.049597 47 H 6.774614 10.846669 14.521962 8.507383 9.648199 48 H 7.112147 9.903517 12.408717 6.237496 8.161226 6 7 8 9 10 6 N 0.000000 7 N 5.086024 0.000000 8 N 6.956561 2.253002 0.000000 9 N 7.607156 10.693090 12.690986 0.000000 10 C 3.226037 2.969896 4.486498 10.375093 0.000000 11 C 2.493482 4.448200 5.928241 10.043063 1.560006 12 C 3.577037 2.425098 3.605137 10.423937 1.545776 13 C 4.665932 3.410355 4.382638 11.816199 1.533408 14 C 3.019378 5.376067 7.007827 10.088399 2.549514 15 C 1.297961 4.884292 6.486733 8.866181 2.552975 16 C 5.516711 4.293459 4.650958 12.916596 2.574846 17 C 5.491893 3.694715 4.702178 12.207933 2.546484 18 C 1.376248 5.983487 7.751151 6.861503 4.433042 19 C 6.846410 5.213512 5.193979 14.212567 3.864356 20 C 6.826889 4.719142 5.237708 13.560904 3.841580 21 C 6.050078 2.196917 1.323096 12.277509 3.593246 22 C 2.313747 6.462324 7.934685 7.770158 4.806008 23 C 7.388669 5.366275 5.446581 14.482723 4.329512 24 C 2.452233 6.701600 8.602689 5.392134 5.542870 25 C 6.395457 1.322853 1.352428 11.736108 4.116250 26 C 3.741235 7.872404 9.663661 4.830543 6.827977 27 C 2.827726 6.519175 8.599905 4.831873 5.607035 28 C 4.875226 8.733903 10.593147 3.508964 7.927523 29 C 4.212377 7.531548 9.628669 3.510027 6.899239 30 C 5.068369 8.585572 10.581319 2.591095 7.963238 31 C 6.462913 9.718605 11.720582 1.162526 9.280972 32 H 3.327822 4.960433 6.080934 10.933118 2.142560 33 H 2.960728 2.729215 4.163569 9.448517 2.159090 34 H 4.055974 3.300536 3.916810 11.104196 2.193421 35 H 2.787448 5.284404 7.157613 9.302849 2.826546 36 H 4.057039 5.498789 6.957199 11.052113 2.764084 37 H 3.253435 6.381019 7.967716 10.130568 3.498706 38 H 3.781084 1.923721 4.052795 9.710305 1.932042 39 H 5.263825 3.546761 4.945136 11.505340 2.707550 40 H 7.578876 6.048407 5.746325 15.052490 4.727226 41 H 7.568756 5.297098 5.826806 13.970367 4.711690 42 H 6.400909 3.226017 2.151955 12.884337 4.001876 43 H 3.357589 7.319428 8.675480 7.741396 5.824790 44 H 7.099231 2.102360 2.149128 11.898997 4.950426 45 H 4.104643 8.275074 9.908436 5.631970 7.117409 46 H 2.446320 5.786118 7.946742 5.651977 4.828292 47 H 5.842011 9.678473 11.461732 3.490784 8.905491 48 H 4.841940 7.678204 9.835509 3.492841 7.228764 11 12 13 14 15 11 C 0.000000 12 C 2.543857 0.000000 13 C 2.523484 2.526913 0.000000 14 C 1.529579 3.900959 3.068357 0.000000 15 C 1.504519 2.903620 3.869792 2.485422 0.000000 16 C 3.156647 3.097835 1.395019 3.819934 4.485905 17 C 3.567530 3.637318 1.396232 3.625456 4.913841 18 C 3.671716 4.442980 5.903096 4.274514 2.218465 19 C 4.436043 4.400116 2.450217 4.838571 5.823451 20 C 4.741479 4.802057 2.440923 4.679933 6.166442 21 C 4.894420 2.531226 3.605691 6.109163 5.428909 22 C 3.911197 4.571866 6.186980 4.755148 2.436597 23 C 5.068607 5.084099 2.796205 5.176946 6.524518 24 C 4.936745 5.565923 7.039499 5.325368 3.581656 25 C 5.633670 3.474308 4.212116 6.559084 6.142205 26 C 6.166252 6.698358 8.332600 6.601817 4.727229 27 C 5.216372 5.823767 7.054920 5.366585 4.118812 28 C 7.357297 7.827884 9.436238 7.675454 5.974247 29 C 6.578297 7.091173 8.324517 6.637901 5.503838 30 C 7.539263 8.004304 9.437760 7.695860 6.303772 31 C 8.913465 9.326928 10.736831 9.001257 7.714116 32 H 1.094478 2.814513 2.631255 2.150603 2.107808 33 H 2.798894 1.093101 3.463177 4.146767 2.577582 34 H 2.761534 1.089994 2.830891 4.230409 3.119018 35 H 2.164245 4.180703 3.539724 1.090966 2.741538 36 H 2.170734 4.235518 2.694643 1.093011 3.440539 37 H 2.163233 4.699210 4.009649 1.093044 2.718585 38 H 3.219495 2.408459 2.729433 3.778560 3.744729 39 H 3.756985 3.870890 2.129758 3.637631 4.940329 40 H 5.146740 5.084347 3.426257 5.615311 6.464012 41 H 5.625589 5.710295 3.426300 5.386965 7.024527 42 H 5.083810 2.871083 3.914126 6.384899 5.612491 43 H 4.945661 5.448447 7.188417 5.796408 3.496689 44 H 6.481182 4.457256 5.009812 7.274114 6.979349 45 H 6.352979 6.869394 8.599120 6.910978 4.857612 46 H 4.562625 5.229346 6.210389 4.603063 3.710319 47 H 8.297152 8.727881 10.419688 8.651798 6.871306 48 H 7.041772 7.527467 8.575364 6.965565 6.134923 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637720 6.811946 0.000000 19 C 1.384554 2.782601 7.996276 0.000000 20 C 2.757869 1.391076 8.146600 2.424465 0.000000 21 C 3.736480 4.287161 6.820619 4.493880 4.968144 22 C 6.653916 7.288722 1.372863 8.006419 8.554775 23 C 2.367641 2.385427 8.642898 1.386592 1.385696 24 C 7.912089 7.791926 1.469604 9.262355 9.160175 25 C 4.871485 4.318878 7.248263 5.537529 5.044224 26 C 9.122891 9.148628 2.509623 10.487849 10.513874 27 C 8.113182 7.573717 2.480287 9.413037 8.944074 28 C 10.318450 10.142674 3.778293 11.675620 11.520576 29 C 9.433789 8.741742 3.759709 10.716395 10.101443 30 C 10.463274 9.965820 4.270438 11.784924 11.338923 31 C 11.808540 11.183227 5.698987 13.115565 12.546362 32 H 2.737031 3.851284 4.306126 3.966262 4.817514 33 H 4.135218 4.487861 3.620912 5.466219 5.743507 34 H 2.891723 4.126254 4.777487 4.168841 5.120381 35 H 4.553639 3.838218 4.086062 5.572365 4.989008 36 H 3.356516 2.997662 5.341056 4.137389 3.839458 37 H 4.534307 4.626648 4.294619 5.495203 5.570953 38 H 4.016362 2.898812 4.923704 5.070976 4.218210 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152502 3.865968 8.648312 1.083420 3.410578 41 H 3.841889 2.165504 8.915404 3.400080 1.084108 42 H 3.665880 4.780523 7.093540 4.351236 5.340995 43 H 7.572334 8.327959 2.219236 8.914216 9.580815 44 H 5.757935 4.867469 7.953613 6.318809 5.497761 45 H 9.245015 9.539585 2.743360 10.613037 10.879469 46 H 7.351343 6.614946 2.666936 8.605699 7.973182 47 H 11.249318 11.172314 4.654273 12.615547 12.549185 48 H 9.774575 8.825189 4.627523 11.001957 10.151074 21 22 23 24 25 21 C 0.000000 22 C 6.867324 0.000000 23 C 5.036244 8.844039 0.000000 24 C 7.815998 2.537485 9.796355 0.000000 25 C 2.088502 7.657136 5.589266 7.943913 0.000000 26 C 8.863003 3.026007 11.097037 1.402629 9.064704 27 C 7.977401 3.773728 9.755349 1.402183 7.751133 28 C 9.901438 4.408749 12.200882 2.424060 9.890098 29 C 9.114329 4.955436 10.989099 2.424701 8.696727 30 C 10.019811 5.215673 12.157181 2.801041 9.726621 31 C 11.246791 6.620584 13.427216 4.229610 10.803898 32 H 4.930568 4.211797 4.837590 5.685548 6.023348 33 H 3.203503 3.816125 6.126260 4.646861 3.869986 34 H 2.644976 4.592445 5.110276 6.042141 4.134001 35 H 6.390892 4.862502 5.727454 4.886721 6.512267 36 H 6.128973 5.779459 4.315693 6.388873 6.559173 37 H 6.991046 4.636371 5.931104 5.351773 7.578704 38 H 3.677397 5.656798 5.119668 5.614984 3.141411 39 H 4.677464 7.270722 3.372761 7.413555 4.267052 40 H 5.003113 8.507858 2.161971 9.978224 6.284218 41 H 5.755457 9.427348 2.144303 9.832594 5.512428 42 H 1.081213 6.934010 5.131950 8.204406 3.148259 43 H 7.602806 1.080661 9.815389 2.947046 8.461846 44 H 3.134149 8.477191 6.176379 8.508698 1.081417 45 H 9.016658 2.729469 11.340675 2.164275 9.445126 46 H 7.369591 4.037319 8.849987 2.145964 7.036795 47 H 10.756203 5.069347 13.191303 3.407430 10.805171 48 H 9.440045 5.897360 11.142482 3.408303 8.796088 26 27 28 29 30 26 C 0.000000 27 C 2.413932 0.000000 28 C 1.384436 2.788049 0.000000 29 C 2.788695 1.385347 2.426370 0.000000 30 C 2.411062 2.410555 1.402240 1.401101 0.000000 31 C 3.716593 3.717227 2.451657 2.451941 1.428569 32 H 6.805126 6.137540 8.072394 7.516137 8.388239 33 H 5.724706 4.959071 6.826918 6.196805 7.035006 34 H 7.067231 6.504560 8.287758 7.812153 8.621779 35 H 6.224108 4.673076 7.163228 5.859199 7.011370 36 H 7.682956 6.353581 8.740563 7.592869 8.705926 37 H 6.511228 5.540429 7.606968 6.790683 7.733410 38 H 6.937331 5.272564 7.792678 6.348891 7.540636 39 H 8.799844 7.016061 9.685941 8.091610 9.375327 40 H 11.144906 10.237265 12.381608 11.568046 12.580675 41 H 11.211664 9.485820 12.145391 10.565197 11.855808 42 H 9.183052 8.526698 10.301917 9.719593 10.550867 43 H 2.918822 4.319595 4.254081 5.319525 5.296671 44 H 9.628676 8.166027 10.342491 8.990399 10.053362 45 H 1.084976 3.403692 2.130491 3.873573 3.387881 46 H 3.392278 1.084193 3.872159 2.147643 3.397343 47 H 2.146710 3.872771 1.084734 3.408771 2.158495 48 H 3.873542 2.148102 3.408941 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788276 0.000000 33 H 8.352508 3.259405 0.000000 34 H 9.983596 2.602144 1.779798 0.000000 35 H 8.252716 3.058809 4.254751 4.738206 0.000000 36 H 9.984374 2.498510 4.713470 4.524667 1.776397 37 H 9.041720 2.475756 4.854592 4.871492 1.774396 38 H 8.708317 4.031754 2.590999 3.460243 3.479950 39 H 10.523999 4.309857 4.524478 4.584998 3.530584 40 H 13.938057 4.492679 6.144226 4.648787 6.444233 41 H 13.000186 5.796687 6.597043 6.121154 5.549577 42 H 11.824139 4.890378 3.588082 2.544636 6.823674 43 H 6.630896 5.145044 4.654775 5.372555 5.919637 44 H 11.033866 6.955112 4.763842 5.186168 7.107946 45 H 4.580170 6.837136 5.914377 7.076205 6.693289 46 H 4.596624 5.569438 4.485181 6.007238 3.808929 47 H 2.673785 8.950454 7.708605 9.122270 8.184979 48 H 2.674430 8.045510 6.696917 8.343664 6.072836 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979752 4.813908 0.000000 39 H 3.150785 4.694756 2.413506 0.000000 40 H 4.942891 6.142395 6.048999 4.950044 0.000000 41 H 4.508271 6.276429 4.768293 2.500101 4.298665 42 H 6.392845 7.164346 4.507452 5.345906 4.639868 43 H 6.815943 5.598547 6.650214 8.331200 9.347666 44 H 7.242540 8.325095 3.665316 4.650148 7.100187 45 H 7.997204 6.729797 7.455393 9.302948 11.181103 46 H 5.517953 4.921204 4.374283 6.001102 9.482303 47 H 9.728430 8.524112 8.818594 10.742209 13.283588 48 H 7.835764 7.199168 6.444788 8.069106 11.911442 41 42 43 44 45 41 H 0.000000 42 H 6.217825 0.000000 43 H 10.472534 7.597205 0.000000 44 H 5.775738 4.165361 9.284057 0.000000 45 H 11.649139 9.214075 2.256012 10.091639 0.000000 46 H 8.468138 7.982590 4.790288 7.426657 4.295988 47 H 13.195842 11.109388 4.703401 11.264589 2.453589 48 H 10.510189 10.134397 6.341525 8.971312 4.958395 46 47 48 46 H 0.000000 47 H 4.956889 0.000000 48 H 2.481083 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758309 0.0625386 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3345289419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000001 -0.000000 -0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3569 3020. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2253 2154. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000279 -0.000001175 -0.000001750 2 9 0.000000398 -0.000001921 -0.000000305 3 9 -0.000001290 0.000001212 0.000000028 4 8 -0.000000056 0.000001346 0.000000697 5 7 -0.000001073 0.000000194 0.000002860 6 7 -0.000000953 0.000000461 -0.000000075 7 7 -0.000000062 0.000001480 0.000004155 8 7 0.000001797 -0.000000735 0.000005352 9 7 -0.000001242 0.000001649 -0.000000245 10 6 -0.000000409 -0.000000596 0.000000904 11 6 0.000000479 0.000000269 -0.000001951 12 6 0.000000527 -0.000001790 0.000000281 13 6 -0.000000256 0.000000324 0.000000310 14 6 -0.000000465 0.000001404 -0.000002193 15 6 0.000000998 -0.000002202 -0.000002569 16 6 0.000001416 -0.000000529 0.000000132 17 6 -0.000000295 0.000001979 0.000000585 18 6 0.000001074 -0.000000630 -0.000001310 19 6 -0.000001820 -0.000000368 -0.000001453 20 6 -0.000000684 0.000001949 0.000000449 21 6 0.000000057 -0.000002911 0.000003560 22 6 0.000000566 -0.000003561 -0.000002172 23 6 0.000001529 0.000000924 0.000001759 24 6 -0.000000210 -0.000000563 -0.000001563 25 6 -0.000000637 -0.000000635 0.000002687 26 6 0.000000261 -0.000000888 -0.000002221 27 6 -0.000000259 0.000000775 -0.000000014 28 6 -0.000000538 -0.000000425 -0.000002177 29 6 0.000000145 0.000001545 -0.000000451 30 6 -0.000000258 0.000000593 -0.000000478 31 6 0.000001049 0.000002245 -0.000001737 32 1 0.000000272 -0.000001548 -0.000001596 33 1 0.000000309 -0.000001076 0.000001407 34 1 0.000000270 -0.000002294 0.000001160 35 1 -0.000000369 0.000001693 -0.000002069 36 1 -0.000000383 0.000001196 -0.000002543 37 1 0.000000194 0.000000462 -0.000003719 38 1 -0.000000099 0.000001401 0.000001898 39 1 -0.000000698 0.000002536 0.000000723 40 1 0.000000651 -0.000001210 0.000000044 41 1 -0.000000506 0.000003166 0.000001001 42 1 0.000000151 -0.000002555 0.000003538 43 1 0.000000789 -0.000003328 -0.000001957 44 1 -0.000000557 0.000001305 0.000005556 45 1 0.000000523 -0.000002383 -0.000001647 46 1 -0.000000389 0.000001646 -0.000000925 47 1 0.000000307 -0.000001172 -0.000001568 48 1 -0.000000531 0.000002743 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005556 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001081 RMS 0.000000303 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.02D-10 DEPred=-2.76D-10 R= 3.69D-01 Trust test= 3.69D-01 RLast= 3.13D-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 0 -1 ITU= 0 Eigenvalues --- 0.00086 0.00266 0.00313 0.00365 0.00529 Eigenvalues --- 0.00722 0.00992 0.01286 0.01408 0.01511 Eigenvalues --- 0.01802 0.01872 0.01974 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02153 0.02176 0.02181 Eigenvalues --- 0.02183 0.02203 0.02211 0.02215 0.02237 Eigenvalues --- 0.02247 0.02268 0.02276 0.02290 0.02465 Eigenvalues --- 0.02498 0.02518 0.02899 0.03125 0.03916 Eigenvalues --- 0.04841 0.04919 0.05511 0.05614 0.05655 Eigenvalues --- 0.05704 0.05848 0.06383 0.06557 0.06872 Eigenvalues --- 0.07044 0.08205 0.08613 0.09415 0.12587 Eigenvalues --- 0.14668 0.14954 0.15934 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16055 0.16088 0.16128 0.17140 0.17501 Eigenvalues --- 0.17907 0.19032 0.20038 0.21986 0.22050 Eigenvalues --- 0.22646 0.22764 0.23469 0.23893 0.24194 Eigenvalues --- 0.24269 0.24592 0.24871 0.24935 0.25017 Eigenvalues --- 0.25172 0.25517 0.25881 0.26374 0.27123 Eigenvalues --- 0.27522 0.28184 0.29032 0.29975 0.30336 Eigenvalues --- 0.31884 0.33042 0.33807 0.34449 0.34484 Eigenvalues --- 0.34511 0.34567 0.34797 0.35093 0.35366 Eigenvalues --- 0.35399 0.35416 0.35470 0.35514 0.35537 Eigenvalues --- 0.35607 0.35636 0.35764 0.35960 0.36048 Eigenvalues --- 0.36688 0.41425 0.41709 0.42469 0.42660 Eigenvalues --- 0.43050 0.44230 0.45059 0.45582 0.46357 Eigenvalues --- 0.46758 0.47357 0.47602 0.47629 0.48426 Eigenvalues --- 0.48778 0.48957 0.49178 0.49870 0.52270 Eigenvalues --- 0.53307 0.54219 0.56346 0.57150 0.62089 Eigenvalues --- 0.64312 0.65980 1.27286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.53393773D-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: 0.46859 0.53141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 -0.00000 -0.00001 0.00001 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00001 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00001 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61621 -0.00000 -0.00000 0.00000 0.00000 2.61621 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69960 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.91072 0.00000 0.00000 -0.00000 -0.00000 1.91072 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00001 0.00000 1.79318 A8 1.79114 0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 0.00000 -0.00000 1.87369 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90803 0.00000 0.00000 -0.00000 0.00000 1.90803 A14 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85548 0.00000 0.00000 -0.00000 0.00000 1.85548 A18 1.91985 0.00000 0.00000 -0.00000 0.00000 1.91985 A19 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 0.00001 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92390 -0.00000 -0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 -0.00000 0.00000 0.00000 1.93077 A32 1.92036 0.00000 -0.00000 0.00000 0.00000 1.92036 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000553 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.287898D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704383 2.570897 2 9 0 -3.564818 -1.109942 1.739326 3 9 0 -6.999563 -1.094700 -1.432785 4 8 0 -0.861953 0.278036 -1.256876 5 7 0 -2.124786 2.034346 0.723219 6 7 0 1.547868 -1.024383 0.235680 7 7 0 -1.821392 2.733834 -0.390148 8 7 0 -3.503485 3.733414 0.726727 9 7 0 8.642936 0.946452 -1.673411 10 6 0 -1.552116 -0.213006 -0.137316 11 6 0 -0.886032 -1.565497 0.263582 12 6 0 -1.425622 0.802104 1.021551 13 6 0 -3.028449 -0.454665 -0.474031 14 6 0 -0.803103 -2.517132 -0.931040 15 6 0 0.477267 -1.386114 0.874166 16 6 0 -3.962274 -0.887599 0.467571 17 6 0 -3.505745 -0.250999 -1.770246 18 6 0 2.648423 -0.970120 1.060236 19 6 0 -5.297766 -1.109771 0.177583 20 6 0 -4.837595 -0.460829 -2.112645 21 6 0 -3.129571 2.640743 1.372360 22 6 0 2.400709 -1.307035 2.367859 23 6 0 -5.712841 -0.887122 -1.126555 24 6 0 3.943300 -0.567493 0.493739 25 6 0 -2.678003 3.740847 -0.344528 26 6 0 5.121862 -0.592183 1.253837 27 6 0 4.010123 -0.145536 -0.841777 28 6 0 6.330801 -0.203631 0.702334 29 6 0 5.214291 0.244662 -1.404725 30 6 0 6.383920 0.218600 -0.633770 31 6 0 7.629305 0.619798 -1.207240 32 1 0 -1.530023 -2.010462 1.028542 33 1 0 -0.367178 1.031155 1.170222 34 1 0 -1.840276 0.404091 1.947691 35 1 0 -0.145416 -2.104268 -1.697329 36 1 0 -1.793436 -2.677846 -1.364726 37 1 0 -0.405353 -3.484110 -0.612459 38 1 0 -1.056710 1.232876 -1.319172 39 1 0 -2.797727 0.074398 -2.524088 40 1 0 -5.986103 -1.444376 0.944414 41 1 0 -5.196014 -0.299741 -3.123029 42 1 0 -3.543896 2.261850 2.296372 43 1 0 3.083538 -1.339432 3.204832 44 1 0 -2.698106 4.503504 -1.110956 45 1 0 5.101900 -0.923632 2.286753 46 1 0 3.099307 -0.127614 -1.429627 47 1 0 7.236873 -0.227329 1.298253 48 1 0 5.255652 0.571056 -2.438491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433148 0.000000 3 F 8.742966 4.675467 0.000000 4 O 4.601804 4.267223 6.291710 0.000000 5 N 5.064576 3.604540 6.180837 2.932602 0.000000 6 N 2.560084 5.329899 8.709035 3.119496 4.804363 7 N 5.922146 4.727452 6.523666 2.775370 1.349414 8 N 7.145149 4.948456 6.340090 4.780378 2.188071 9 N 9.346513 12.841525 15.776944 9.537462 11.084727 10 C 3.853982 2.894348 5.668360 1.403874 2.473674 11 C 2.831238 3.092126 6.361963 2.389767 3.834664 12 C 3.662155 2.957580 6.378907 2.404912 1.447844 13 C 5.010144 2.369815 4.135046 2.417313 2.906061 14 C 3.915706 4.091224 6.377396 2.814711 5.019898 15 C 1.747559 4.142852 7.830066 3.017325 4.300350 16 C 5.223603 1.350840 3.588784 3.734223 3.461140 17 C 6.249770 3.613636 3.610052 2.744643 3.653386 18 C 2.535652 6.251806 9.965657 4.387442 5.650126 19 C 6.530189 2.332842 2.342995 4.864167 4.500111 20 C 7.395311 4.108404 2.353318 4.133279 4.650523 21 C 5.946339 3.793645 6.066235 4.199686 1.341154 22 C 1.711044 6.001784 10.141750 5.127974 5.860868 23 C 7.489514 3.588443 1.338850 4.990561 4.983050 24 C 3.976364 7.630044 11.123655 5.183631 6.606353 25 C 7.063548 5.353413 6.575918 4.015155 2.087649 26 C 4.700496 8.715628 12.425756 6.547290 7.726197 27 C 4.971127 8.060514 11.066317 4.908038 6.696133 28 C 6.074678 9.990998 13.529647 7.470356 8.746767 29 C 6.288427 9.422991 12.287104 6.078134 7.848131 30 C 6.761768 10.313777 13.471481 7.272858 8.805477 31 C 8.186360 11.703958 14.730721 8.498277 10.043401 32 H 2.768738 2.335924 6.067341 3.302527 4.099688 33 H 3.269653 3.890125 7.435283 2.588976 2.072532 34 H 3.396725 2.304291 6.347617 3.352948 2.058643 35 H 4.379203 4.948898 6.933148 2.526420 5.187012 36 H 4.785405 3.902724 5.441943 3.101054 5.164695 37 H 3.825366 4.598889 7.061574 3.844152 5.932440 38 H 5.198102 4.597152 6.383417 0.976489 2.440184 39 H 6.457655 4.490856 4.495905 2.322610 3.852175 40 H 6.933466 2.570282 2.607768 5.836891 5.201943 41 H 8.350778 5.192275 2.596473 4.753992 5.447387 42 H 5.851002 3.417560 6.092181 4.873798 2.130830 43 H 2.446573 6.811828 11.101185 6.171705 6.683369 44 H 7.998473 6.355004 7.067248 4.609483 3.128839 45 H 4.431608 8.685988 12.661344 7.040515 7.963621 46 H 4.900504 7.444312 10.145070 3.985721 6.049790 47 H 6.774618 10.846662 14.521949 8.507353 9.648134 48 H 7.112148 9.903565 12.408727 6.237561 8.161403 6 7 8 9 10 6 N 0.000000 7 N 5.086036 0.000000 8 N 6.956574 2.253000 0.000000 9 N 7.607155 10.693159 12.691074 0.000000 10 C 3.226043 2.969898 4.486495 10.375115 0.000000 11 C 2.493482 4.448202 5.928239 10.043060 1.560006 12 C 3.577051 2.425099 3.605137 10.423987 1.545776 13 C 4.665934 3.410359 4.382634 11.816212 1.533406 14 C 3.019370 5.376069 7.007823 10.088368 2.549513 15 C 1.297960 4.884290 6.486732 8.866181 2.552973 16 C 5.516715 4.293464 4.650958 12.916612 2.574845 17 C 5.491891 3.694719 4.702173 12.207937 2.546483 18 C 1.376249 5.983488 7.751157 6.861505 4.433044 19 C 6.846413 5.213521 5.193982 14.212579 3.864356 20 C 6.826885 4.719147 5.237705 13.560903 3.841577 21 C 6.050094 2.196915 1.323096 12.277592 3.593240 22 C 2.313745 6.462303 7.934668 7.770165 4.805999 23 C 7.388668 5.366283 5.446582 14.482727 4.329511 24 C 2.452232 6.701618 8.602714 5.392137 5.542877 25 C 6.395470 1.322853 1.352429 11.736192 4.116249 26 C 3.741240 7.872347 9.663604 4.830543 6.827961 27 C 2.827717 6.519302 8.600044 4.831874 5.607077 28 C 4.875229 8.733869 10.593116 3.508963 7.927514 29 C 4.212371 7.531678 9.628816 3.510029 6.899279 30 C 5.068368 8.585621 10.581382 2.591095 7.963254 31 C 6.462912 9.718665 11.720659 1.162525 9.280990 32 H 3.327821 4.960436 6.080934 10.933114 2.142560 33 H 2.960744 2.729213 4.163570 9.448575 2.159089 34 H 4.055988 3.300538 3.916811 11.104245 2.193422 35 H 2.787451 5.284396 7.157598 9.302827 2.826538 36 H 4.057037 5.498805 6.957205 11.052090 2.764093 37 H 3.253408 6.381019 7.967715 10.130500 3.498707 38 H 3.781086 1.923719 4.052788 9.710338 1.932041 39 H 5.263823 3.546763 4.945128 11.505341 2.707551 40 H 7.578879 6.048414 5.746328 15.052503 4.727225 41 H 7.568749 5.297101 5.826801 13.970358 4.711687 42 H 6.400924 3.226016 2.151957 12.884421 4.001866 43 H 3.357589 7.319406 8.675462 7.741410 5.824781 44 H 7.099244 2.102362 2.149128 11.899084 4.950428 45 H 4.104656 8.274952 9.908300 5.631967 7.117375 46 H 2.446305 5.786335 7.946965 5.651979 4.828363 47 H 5.842015 9.678396 11.461650 3.490783 8.905469 48 H 4.841930 7.678402 9.835731 3.492844 7.228822 11 12 13 14 15 11 C 0.000000 12 C 2.543857 0.000000 13 C 2.523483 2.526913 0.000000 14 C 1.529578 3.900958 3.068354 0.000000 15 C 1.504519 2.903620 3.869790 2.485421 0.000000 16 C 3.156647 3.097837 1.395018 3.819928 4.485907 17 C 3.567528 3.637317 1.396233 3.625452 4.913836 18 C 3.671717 4.442986 5.903096 4.274513 2.218466 19 C 4.436043 4.400120 2.450218 4.838565 5.823453 20 C 4.741476 4.802056 2.440923 4.679926 6.166438 21 C 4.894417 2.531226 3.605681 6.109156 5.428910 22 C 3.911196 4.571851 6.186972 4.755153 2.436596 23 C 5.068605 5.084102 2.796206 5.176939 6.524517 24 C 4.936743 5.565942 7.039502 5.325357 3.581655 25 C 5.633670 3.474311 4.212113 6.559081 6.142204 26 C 6.166258 6.698324 8.332587 6.601842 4.727234 27 C 5.216362 5.823859 7.054947 5.366523 4.118806 28 C 7.357301 7.827867 9.436229 7.675467 5.974250 29 C 6.578288 7.091263 8.324543 6.637840 5.503833 30 C 7.539260 8.004344 9.437769 7.695836 6.303771 31 C 8.913462 9.326974 10.736842 9.001228 7.714116 32 H 1.094479 2.814512 2.631256 2.150603 2.107809 33 H 2.798894 1.093101 3.463176 4.146766 2.577581 34 H 2.761536 1.089994 2.830893 4.230410 3.119021 35 H 2.164245 4.180698 3.539707 1.090966 2.741545 36 H 2.170735 4.235524 2.694648 1.093011 3.440539 37 H 2.163233 4.699209 4.009655 1.093044 2.718576 38 H 3.219492 2.408452 2.729434 3.778561 3.744720 39 H 3.756985 3.870890 2.129760 3.637631 4.940325 40 H 5.146739 5.084350 3.426256 5.615303 6.464014 41 H 5.625585 5.710294 3.426300 5.386957 7.024520 42 H 5.083803 2.871081 3.914111 6.384888 5.612491 43 H 4.945659 5.448432 7.188409 5.796412 3.496688 44 H 6.481184 4.457260 5.009815 7.274115 6.979349 45 H 6.352995 6.869312 8.599095 6.911041 4.857625 46 H 4.562608 5.229496 6.210436 4.602954 3.710307 47 H 8.297158 8.727836 10.419669 8.651829 6.871310 48 H 7.041757 7.527596 8.575403 6.965474 6.134914 16 17 18 19 20 16 C 0.000000 17 C 2.370971 0.000000 18 C 6.637724 6.811942 0.000000 19 C 1.384555 2.782600 7.996281 0.000000 20 C 2.757867 1.391075 8.146596 2.424464 0.000000 21 C 3.736474 4.287150 6.820629 4.493876 4.968134 22 C 6.653914 7.288713 1.372863 8.006419 8.554766 23 C 2.367641 2.385427 8.642898 1.386591 1.385696 24 C 7.912096 7.791924 1.469603 9.262361 9.160171 25 C 4.871486 4.318873 7.248267 5.537532 5.044220 26 C 9.122884 9.148612 2.509624 10.487844 10.513859 27 C 8.113209 7.573734 2.480286 9.413057 8.944083 28 C 10.318446 10.142660 3.778294 11.675617 11.520562 29 C 9.433815 8.741757 3.759708 10.716414 10.101450 30 C 10.463286 9.965821 4.270439 11.784934 11.338920 31 C 11.808554 11.183229 5.698988 13.115575 12.546359 32 H 2.737034 3.851286 4.306127 3.966266 4.817515 33 H 4.135221 4.487859 3.620918 5.466223 5.743505 34 H 2.891729 4.126256 4.777494 4.168849 5.120384 35 H 4.553623 3.838194 4.086074 5.572345 4.988980 36 H 3.356509 2.997671 5.341057 4.137379 3.839460 37 H 4.534315 4.626652 4.294602 5.495212 5.570957 38 H 4.016362 2.898815 4.923697 5.070979 4.218214 39 H 3.351363 1.084183 6.602950 3.866715 2.148678 40 H 2.152502 3.865967 8.648316 1.083420 3.410578 41 H 3.841887 2.165503 8.915397 3.400079 1.084108 42 H 3.665867 4.780507 7.093551 4.351225 5.340979 43 H 7.572332 8.327949 2.219236 8.914215 9.580806 44 H 5.757940 4.867469 7.953616 6.318815 5.497763 45 H 9.244997 9.539562 2.743365 10.613025 10.879451 46 H 7.351385 6.614980 2.666933 8.605730 7.973202 47 H 11.249306 11.172291 4.654273 12.615537 12.549164 48 H 9.774612 8.825215 4.627521 11.001985 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036238 8.844035 0.000000 24 C 7.816026 2.537486 9.796356 0.000000 25 C 2.088504 7.657119 5.589267 7.943937 0.000000 26 C 8.862957 3.026009 11.097029 1.402629 9.064646 27 C 7.977530 3.773732 9.755361 1.402182 7.751274 28 C 9.901417 4.408753 12.200874 2.424061 9.890064 29 C 9.114464 4.955441 10.989110 2.424702 8.696874 30 C 10.019873 5.215679 12.157183 2.801043 9.726681 31 C 11.246865 6.620592 13.427218 4.229612 10.803972 32 H 4.930566 4.211797 4.837593 5.685547 6.023349 33 H 3.203506 3.816107 6.126262 4.646884 3.869988 34 H 2.644977 4.592434 5.110282 6.042161 4.134005 35 H 6.390877 4.862519 5.727430 4.886723 6.512252 36 H 6.128972 5.779461 4.315687 6.388868 6.559183 37 H 6.991044 4.636370 5.931110 5.351739 7.578702 38 H 3.677388 5.656774 5.119673 5.614987 3.141406 39 H 4.677452 7.270711 3.372761 7.413552 4.267043 40 H 5.003110 8.507860 2.161971 9.978230 6.284221 41 H 5.755446 9.427337 2.144303 9.832587 5.512422 42 H 1.081213 6.934001 5.131937 8.204436 3.148262 43 H 7.602794 1.080661 9.815385 2.947051 8.461828 44 H 3.134151 8.477172 6.176385 8.508721 1.081417 45 H 9.016541 2.729470 11.340663 2.164276 9.444993 46 H 7.369794 4.037323 8.850009 2.145963 7.037026 47 H 10.756138 5.069349 13.191289 3.407429 10.805087 48 H 9.440242 5.897366 11.142500 3.408303 8.796314 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410555 1.402239 1.401101 0.000000 31 C 3.716594 3.717228 2.451657 2.451942 1.428570 32 H 6.805134 6.137529 8.072399 7.516126 8.388236 33 H 5.724664 4.959184 6.826899 6.196913 7.035053 34 H 7.067203 6.504643 8.287746 7.812236 8.621818 35 H 6.224147 4.673018 7.163253 5.859143 7.011355 36 H 7.682982 6.353532 8.740579 7.592819 8.705909 37 H 6.511252 5.540315 7.606971 6.790569 7.733353 38 H 6.937289 5.272639 7.792648 6.348964 7.540658 39 H 8.799826 7.016078 9.685924 8.091625 9.375326 40 H 11.144903 10.237284 12.381607 11.568065 12.580685 41 H 11.211647 9.485823 12.145374 10.565197 11.855798 42 H 9.183013 8.526821 10.301902 9.719722 10.550930 43 H 2.918823 4.319606 4.254088 5.319538 5.296683 44 H 9.628613 8.166172 10.342452 8.990554 10.053423 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392276 1.084193 3.872157 2.147643 3.397343 47 H 2.146710 3.872769 1.084733 3.408769 2.158494 48 H 3.873540 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352562 3.259404 0.000000 34 H 9.983641 2.602145 1.779798 0.000000 35 H 8.252697 3.058809 4.254751 4.738205 0.000000 36 H 9.984353 2.498504 4.713477 4.524670 1.776397 37 H 9.041657 2.475763 4.854588 4.871496 1.774394 38 H 8.708344 4.031753 2.590989 3.460239 3.479942 39 H 10.523998 4.309861 4.524475 4.585000 3.530562 40 H 13.938069 4.492680 6.144229 4.648793 6.444214 41 H 13.000177 5.796689 6.597040 6.121157 5.549547 42 H 11.824214 4.890370 3.588085 2.544635 6.823657 43 H 6.630910 5.145042 4.654757 5.372543 5.919654 44 H 11.033942 6.955115 4.763844 5.186172 7.107933 45 H 4.580169 6.837156 5.914275 7.076130 6.693365 46 H 4.596625 5.569418 4.485363 6.007367 3.808812 47 H 2.673785 8.950462 7.708552 9.122230 8.185023 48 H 2.674431 8.045492 6.697068 8.343780 6.072744 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979773 4.813904 0.000000 39 H 3.150805 4.694759 2.413510 0.000000 40 H 4.942877 6.142405 6.049001 4.950044 0.000000 41 H 4.508275 6.276432 4.768296 2.500098 4.298666 42 H 6.392835 7.164342 4.507441 5.345890 4.639857 43 H 6.815944 5.598545 6.650191 8.331189 9.347667 44 H 7.242556 8.325095 3.665316 4.650145 7.100194 45 H 7.997264 6.729882 7.455314 9.302922 11.181093 46 H 5.517865 4.921023 4.374427 6.001138 9.482331 47 H 9.728462 8.524146 8.818539 10.742184 13.283580 48 H 7.835687 7.199010 6.444906 8.069133 11.911468 41 42 43 44 45 41 H 0.000000 42 H 6.217808 0.000000 43 H 10.472524 7.597197 0.000000 44 H 5.775738 4.165364 9.284037 0.000000 45 H 11.649120 9.213966 2.256002 10.091498 0.000000 46 H 8.468151 7.982778 4.790299 7.426897 4.295988 47 H 13.195819 11.109330 4.703404 11.264497 2.453585 48 H 10.510195 10.134582 6.341541 8.971554 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481083 4.304173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758313 0.0625383 0.0596771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3344768555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000001 -0.000002 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2331 1682. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000280 -0.000002996 -0.000002919 2 9 0.000000391 -0.000001813 -0.000000567 3 9 -0.000001194 0.000001180 0.000000152 4 8 0.000000546 0.000000987 -0.000000013 5 7 -0.000001577 0.000000495 0.000002992 6 7 0.000000133 -0.000000764 -0.000000791 7 7 0.000000749 0.000000359 0.000002367 8 7 0.000000046 -0.000001761 0.000004570 9 7 -0.000001078 0.000001804 -0.000000420 10 6 -0.000000115 -0.000000741 0.000001307 11 6 0.000000083 0.000000212 -0.000001621 12 6 0.000000472 -0.000001441 0.000000191 13 6 -0.000000642 0.000000413 -0.000000735 14 6 -0.000000342 0.000000842 -0.000002631 15 6 0.000000249 -0.000000441 -0.000000802 16 6 0.000000642 -0.000000973 0.000000839 17 6 -0.000000177 0.000001997 0.000000763 18 6 0.000000051 -0.000001083 -0.000001545 19 6 -0.000000902 -0.000000292 -0.000000687 20 6 -0.000001183 0.000001813 0.000000632 21 6 0.000000788 -0.000001837 0.000003953 22 6 0.000000973 -0.000002118 -0.000001383 23 6 0.000001478 0.000001209 0.000000839 24 6 0.000000288 -0.000000609 -0.000001341 25 6 0.000000057 -0.000000195 0.000005574 26 6 0.000000705 -0.000000957 -0.000001950 27 6 -0.000000393 0.000001083 -0.000001010 28 6 -0.000000697 -0.000000827 -0.000001194 29 6 -0.000000212 0.000001569 -0.000000390 30 6 -0.000000169 0.000000851 -0.000001111 31 6 0.000000760 0.000001965 -0.000001418 32 1 0.000000555 -0.000001478 -0.000001690 33 1 0.000000134 -0.000000979 0.000001450 34 1 0.000000124 -0.000002128 0.000001061 35 1 -0.000000359 0.000001776 -0.000002030 36 1 -0.000000256 0.000001365 -0.000002389 37 1 -0.000000006 0.000000587 -0.000003649 38 1 -0.000000240 0.000002000 0.000001651 39 1 -0.000000526 0.000002509 0.000000876 40 1 0.000000503 -0.000001272 0.000000033 41 1 -0.000000600 0.000003159 0.000000861 42 1 0.000000091 -0.000002166 0.000003410 43 1 0.000000901 -0.000003227 -0.000002043 44 1 -0.000000442 0.000000987 0.000005483 45 1 0.000000492 -0.000002375 -0.000001732 46 1 -0.000000143 0.000001682 -0.000000830 47 1 0.000000398 -0.000001192 -0.000001495 48 1 -0.000000635 0.000002822 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005574 RMS 0.000001561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001046 RMS 0.000000263 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.14D-11 DEPred=-1.29D-10 R= 3.99D-01 Trust test= 3.99D-01 RLast= 2.70D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00102 0.00267 0.00300 0.00365 0.00537 Eigenvalues --- 0.00679 0.00994 0.01278 0.01415 0.01511 Eigenvalues --- 0.01802 0.01877 0.01949 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02172 0.02173 0.02181 Eigenvalues --- 0.02182 0.02203 0.02211 0.02215 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02291 0.02465 Eigenvalues --- 0.02503 0.02525 0.02914 0.03727 0.03895 Eigenvalues --- 0.04875 0.04922 0.05520 0.05615 0.05692 Eigenvalues --- 0.05737 0.05913 0.06430 0.06581 0.06894 Eigenvalues --- 0.07220 0.08109 0.08609 0.09432 0.12625 Eigenvalues --- 0.14681 0.15473 0.15904 0.15960 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16004 0.16009 Eigenvalues --- 0.16020 0.16107 0.16167 0.17048 0.17466 Eigenvalues --- 0.17910 0.19018 0.20425 0.22014 0.22132 Eigenvalues --- 0.22761 0.22810 0.23385 0.23875 0.24178 Eigenvalues --- 0.24258 0.24606 0.24855 0.24923 0.25011 Eigenvalues --- 0.25084 0.25558 0.25858 0.26332 0.26947 Eigenvalues --- 0.27714 0.28657 0.29411 0.30238 0.31069 Eigenvalues --- 0.32383 0.33052 0.34105 0.34452 0.34465 Eigenvalues --- 0.34520 0.34584 0.34824 0.35054 0.35247 Eigenvalues --- 0.35400 0.35412 0.35444 0.35485 0.35528 Eigenvalues --- 0.35592 0.35666 0.35754 0.35884 0.36114 Eigenvalues --- 0.36661 0.41228 0.41725 0.42464 0.42712 Eigenvalues --- 0.43074 0.44425 0.45013 0.45593 0.46425 Eigenvalues --- 0.46694 0.46896 0.47578 0.47630 0.47769 Eigenvalues --- 0.48805 0.49058 0.49258 0.50593 0.52208 Eigenvalues --- 0.53325 0.54674 0.56437 0.56917 0.61216 Eigenvalues --- 0.64505 0.66613 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.13192411D-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= 1.01584019D-03 Quartic linear search produced a step of -0.39267. Iteration 1 RMS(Cart)= 0.00006994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91072 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87369 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85548 0.00000 -0.00000 0.00000 0.00000 1.85548 A18 1.91985 0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.127828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704359 2.570913 2 9 0 -3.564811 -1.109938 1.739333 3 9 0 -6.999569 -1.094706 -1.432766 4 8 0 -0.861948 0.278013 -1.256883 5 7 0 -2.124786 2.034349 0.723187 6 7 0 1.547869 -1.024388 0.235689 7 7 0 -1.821384 2.733819 -0.390190 8 7 0 -3.503472 3.733425 0.726671 9 7 0 8.642930 0.946480 -1.673401 10 6 0 -1.552115 -0.213016 -0.137318 11 6 0 -0.886032 -1.565501 0.263597 12 6 0 -1.425625 0.802109 1.021536 13 6 0 -3.028448 -0.454677 -0.474030 14 6 0 -0.803107 -2.517151 -0.931014 15 6 0 0.477268 -1.386111 0.874179 16 6 0 -3.962271 -0.887604 0.467578 17 6 0 -3.505749 -0.251017 -1.770245 18 6 0 2.648424 -0.970116 1.060244 19 6 0 -5.297765 -1.109774 0.177596 20 6 0 -4.837601 -0.460846 -2.112637 21 6 0 -3.129566 2.640761 1.372320 22 6 0 2.400711 -1.307013 2.367871 23 6 0 -5.712844 -0.887131 -1.126541 24 6 0 3.943300 -0.567491 0.493743 25 6 0 -2.677989 3.740838 -0.344584 26 6 0 5.121884 -0.592310 1.253802 27 6 0 4.010098 -0.145405 -0.841733 28 6 0 6.330822 -0.203749 0.702301 29 6 0 5.214265 0.244801 -1.404679 30 6 0 6.383917 0.218615 -0.633762 31 6 0 7.629301 0.619821 -1.207231 32 1 0 -1.530021 -2.010458 1.028564 33 1 0 -0.367182 1.031162 1.170213 34 1 0 -1.840286 0.404107 1.947679 35 1 0 -0.145422 -2.104296 -1.697310 36 1 0 -1.793442 -2.677869 -1.364695 37 1 0 -0.405357 -3.484126 -0.612423 38 1 0 -1.056698 1.232854 -1.319185 39 1 0 -2.797732 0.074375 -2.524091 40 1 0 -5.986098 -1.444372 0.944433 41 1 0 -5.196023 -0.299762 -3.123021 42 1 0 -3.543895 2.261885 2.296337 43 1 0 3.083538 -1.339386 3.204846 44 1 0 -2.698089 4.503486 -1.111021 45 1 0 5.101940 -0.923874 2.286681 46 1 0 3.099265 -0.127387 -1.429555 47 1 0 7.236911 -0.227548 1.298189 48 1 0 5.255608 0.571297 -2.438412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742967 4.675468 0.000000 4 O 4.601800 4.267222 6.291715 0.000000 5 N 5.064578 3.604548 6.180827 2.932602 0.000000 6 N 2.560083 5.329893 8.709039 3.119493 4.804364 7 N 5.922144 4.727460 6.523661 2.775367 1.349414 8 N 7.145150 4.948476 6.340087 4.780377 2.188069 9 N 9.346511 12.841516 15.776948 9.537455 11.084710 10 C 3.853980 2.894345 5.668361 1.403875 2.473675 11 C 2.831237 3.092118 6.361967 2.389766 3.834665 12 C 3.662157 2.957579 6.378899 2.404913 1.447844 13 C 5.010144 2.369815 4.135046 2.417316 2.906060 14 C 3.915707 4.091211 6.377401 2.814711 5.019897 15 C 1.747558 4.142845 7.830070 3.017322 4.300352 16 C 5.223599 1.350839 3.588785 3.734224 3.461141 17 C 6.249773 3.613636 3.610052 2.744649 3.653376 18 C 2.535651 6.251800 9.965660 4.387438 5.650128 19 C 6.530187 2.332842 2.342995 4.864171 4.500108 20 C 7.395313 4.108404 2.353318 4.133285 4.650512 21 C 5.946343 3.793663 6.066229 4.199688 1.341154 22 C 1.711045 6.001778 10.141753 5.127972 5.860871 23 C 7.489514 3.588443 1.338851 4.990565 4.983041 24 C 3.976363 7.630037 11.123658 5.183626 6.606352 25 C 7.063546 5.353428 6.575916 4.015153 2.087648 26 C 4.700495 8.715638 12.425766 6.547308 7.726261 27 C 4.971124 8.060488 11.066311 4.908000 6.696051 28 C 6.074676 9.991004 13.529657 7.470371 8.746818 29 C 6.288424 9.422967 12.287099 6.078102 7.848055 30 C 6.761766 10.313768 13.471485 7.272852 8.805466 31 C 8.186358 11.703949 14.730726 8.498271 10.043386 32 H 2.768736 2.335915 6.067347 3.302528 4.099691 33 H 3.269651 3.890120 7.435277 2.588980 2.072532 34 H 3.396734 2.304285 6.347601 3.352948 2.058642 35 H 4.379205 4.948886 6.933151 2.526417 5.187010 36 H 4.785405 3.902710 5.441948 3.101055 5.164692 37 H 3.825368 4.598877 7.061581 3.844150 5.932441 38 H 5.198094 4.597155 6.383427 0.976489 2.440182 39 H 6.457659 4.490856 4.495906 2.322615 3.852164 40 H 6.933461 2.570281 2.607770 5.836893 5.201941 41 H 8.350782 5.192275 2.596473 4.753998 5.447374 42 H 5.851013 3.417585 6.092175 4.873804 2.130832 43 H 2.446576 6.811822 11.101187 6.171699 6.683364 44 H 7.998470 6.355018 7.067248 4.609480 3.128839 45 H 4.431606 8.686010 12.661358 7.040550 7.963741 46 H 4.900502 7.444271 10.145056 3.985646 6.049637 47 H 6.774617 10.846678 14.521964 8.507380 9.648222 48 H 7.112145 9.903529 12.408716 6.237509 8.161277 6 7 8 9 10 6 N 0.000000 7 N 5.086031 0.000000 8 N 6.956571 2.253000 0.000000 9 N 7.607157 10.693132 12.691040 0.000000 10 C 3.226043 2.969897 4.486498 10.375110 0.000000 11 C 2.493482 4.448200 5.928242 10.043063 1.560005 12 C 3.577053 2.425098 3.605136 10.423978 1.545775 13 C 4.665935 3.410358 4.382639 11.816209 1.533407 14 C 3.019374 5.376065 7.007824 10.088384 2.549511 15 C 1.297960 4.884287 6.486732 8.866182 2.552973 16 C 5.516713 4.293468 4.650971 12.916607 2.574844 17 C 5.491896 3.694710 4.702167 12.207939 2.546484 18 C 1.376248 5.983484 7.751154 6.861505 4.433044 19 C 6.846413 5.213522 5.193991 14.212577 3.864356 20 C 6.826890 4.719139 5.237697 13.560907 3.841579 21 C 6.050094 2.196917 1.323096 12.277568 3.593244 22 C 2.313746 6.462299 7.934666 7.770162 4.805999 23 C 7.388670 5.366279 5.446582 14.482728 4.329511 24 C 2.452231 6.701610 8.602706 5.392137 5.542876 25 C 6.395464 1.322852 1.352429 11.736158 4.116250 26 C 3.741234 7.872409 9.663675 4.830544 6.827982 27 C 2.827724 6.519203 8.599938 4.831875 5.607047 28 C 4.875225 8.733918 10.593171 3.508964 7.927530 29 C 4.212376 7.531585 9.628712 3.510029 6.899253 30 C 5.068369 8.585601 10.581358 2.591095 7.963251 31 C 6.462914 9.718641 11.720629 1.162525 9.280987 32 H 3.327821 4.960436 6.080941 10.933116 2.142561 33 H 2.960750 2.729213 4.163564 9.448568 2.159091 34 H 4.055995 3.300537 3.916810 11.104242 2.193420 35 H 2.787457 5.284390 7.157595 9.302846 2.826535 36 H 4.057042 5.498802 6.957206 11.052107 2.764091 37 H 3.253413 6.381016 7.967718 10.130520 3.498706 38 H 3.781077 1.923713 4.052787 9.710318 1.932043 39 H 5.263830 3.546750 4.945116 11.505346 2.707553 40 H 7.578876 6.048417 5.746341 15.052498 4.727223 41 H 7.568757 5.297090 5.826787 13.970366 4.711689 42 H 6.400931 3.226018 2.151956 12.884402 4.001874 43 H 3.357589 7.319396 8.675452 7.741403 5.824778 44 H 7.099237 2.102362 2.149127 11.899044 4.950428 45 H 4.104643 8.275070 9.908440 5.631970 7.117410 46 H 2.446319 5.786154 7.946781 5.651979 4.828307 47 H 5.842009 9.678484 11.461753 3.490785 8.905497 48 H 4.841937 7.678251 9.835562 3.492843 7.228781 11 12 13 14 15 11 C 0.000000 12 C 2.543858 0.000000 13 C 2.523484 2.526910 0.000000 14 C 1.529578 3.900958 3.068351 0.000000 15 C 1.504519 2.903622 3.869791 2.485424 0.000000 16 C 3.156644 3.097834 1.395018 3.819922 4.485904 17 C 3.567534 3.637311 1.396233 3.625458 4.913841 18 C 3.671717 4.442989 5.903097 4.274516 2.218466 19 C 4.436043 4.400114 2.450218 4.838562 5.823452 20 C 4.741482 4.802049 2.440923 4.679933 6.166442 21 C 4.894421 2.531226 3.605686 6.109159 5.428913 22 C 3.911197 4.571855 6.186974 4.755157 2.436597 23 C 5.068608 5.084094 2.796205 5.176941 6.524518 24 C 4.936743 5.565943 7.039502 5.325362 3.581654 25 C 5.633669 3.474310 4.212116 6.559079 6.142201 26 C 6.166252 6.698375 8.332602 6.601814 4.727229 27 C 5.216370 5.823799 7.054927 5.366572 4.118810 28 C 7.357296 7.827907 9.436242 7.675447 5.974246 29 C 6.578295 7.091210 8.324525 6.637884 5.503836 30 C 7.539263 8.004338 9.437768 7.695849 6.303772 31 C 8.913465 9.326967 10.736840 9.001243 7.714117 32 H 1.094479 2.814513 2.631260 2.150602 2.107808 33 H 2.798895 1.093101 3.463176 4.146771 2.577584 34 H 2.761538 1.089995 2.830886 4.230409 3.119028 35 H 2.164245 4.180698 3.539703 1.090966 2.741548 36 H 2.170735 4.235521 2.694645 1.093012 3.440541 37 H 2.163234 4.699211 4.009654 1.093044 2.718580 38 H 3.219491 2.408449 2.729441 3.778562 3.744713 39 H 3.756992 3.870885 2.129759 3.637641 4.940331 40 H 5.146736 5.084343 3.426256 5.615297 6.464011 41 H 5.625593 5.710286 3.426299 5.386968 7.024527 42 H 5.083813 2.871085 3.914119 6.384897 5.612500 43 H 4.945661 5.448430 7.188409 5.796419 3.496690 44 H 6.481182 4.457259 5.009818 7.274112 6.979345 45 H 6.352980 6.869404 8.599121 6.910982 4.857614 46 H 4.562623 5.229383 6.210396 4.603045 3.710316 47 H 8.297151 8.727902 10.419691 8.651793 6.871305 48 H 7.041768 7.527509 8.575372 6.965543 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370971 0.000000 18 C 6.637722 6.811946 0.000000 19 C 1.384556 2.782601 7.996280 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736485 4.287145 6.820630 4.493881 4.968126 22 C 6.653912 7.288717 1.372863 8.006419 8.554771 23 C 2.367640 2.385427 8.642899 1.386590 1.385696 24 C 7.912092 7.791927 1.469603 9.262360 9.160175 25 C 4.871495 4.318866 7.248262 5.537538 5.044213 26 C 9.122895 9.148628 2.509623 10.487854 10.513873 27 C 8.113188 7.573720 2.480286 9.413042 8.944075 28 C 10.318455 10.142675 3.778293 11.675626 11.520575 29 C 9.433796 8.741746 3.759708 10.716401 10.101444 30 C 10.463282 9.965824 4.270439 11.784932 11.338924 31 C 11.808550 11.183232 5.698989 13.115574 12.546363 32 H 2.737032 3.851294 4.306126 3.966267 4.817523 33 H 4.135217 4.487858 3.620923 5.466218 5.743503 34 H 2.891719 4.126246 4.777504 4.168836 5.120372 35 H 4.553615 3.838197 4.086079 5.572341 4.988985 36 H 3.356500 2.997679 5.341060 4.137375 3.839468 37 H 4.534310 4.626659 4.294606 5.495211 5.570965 38 H 4.016369 2.898824 4.923687 5.070987 4.218224 39 H 3.351363 1.084183 6.602956 3.866715 2.148679 40 H 2.152501 3.865968 8.648313 1.083420 3.410579 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665881 4.780504 7.093558 4.351231 5.340973 43 H 7.572329 8.327952 2.219235 8.914214 9.580809 44 H 5.757949 4.867462 7.953609 6.318824 5.497757 45 H 9.245019 9.539585 2.743361 10.613042 10.879470 46 H 7.351349 6.614950 2.666936 8.605704 7.973183 47 H 11.249323 11.172314 4.654271 12.615553 12.549184 48 H 9.774583 8.825193 4.627521 11.001963 10.151075 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036234 8.844036 0.000000 24 C 7.816023 2.537485 9.796356 0.000000 25 C 2.088504 7.657114 5.589266 7.943926 0.000000 26 C 8.863026 3.026010 11.097039 1.402628 9.064713 27 C 7.977440 3.773728 9.755351 1.402182 7.751164 28 C 9.901470 4.408752 12.200884 2.424060 9.890117 29 C 9.114377 4.955436 10.989101 2.424701 8.696767 30 C 10.019856 5.215676 12.157184 2.801043 9.726656 31 C 11.246844 6.620589 13.427220 4.229613 10.803941 32 H 4.930574 4.211797 4.837597 5.685546 6.023353 33 H 3.203501 3.816108 6.126256 4.646887 3.869985 34 H 2.644976 4.592444 5.110267 6.042168 4.134003 35 H 6.390877 4.862525 5.727430 4.886730 6.512247 36 H 6.128973 5.779465 4.315689 6.388873 6.559181 37 H 6.991049 4.636377 5.931114 5.351745 7.578700 38 H 3.677388 5.656765 5.119681 5.614974 3.141403 39 H 4.677443 7.270717 3.372761 7.413556 4.267030 40 H 5.003117 8.507856 2.161972 9.978226 6.284231 41 H 5.755433 9.427343 2.144303 9.832592 5.512409 42 H 1.081213 6.934009 5.131933 8.204438 3.148263 43 H 7.602788 1.080661 9.815385 2.947048 8.461816 44 H 3.134151 8.477166 6.176385 8.508708 1.081417 45 H 9.016672 2.729474 11.340678 2.164275 9.445125 46 H 7.369633 4.037319 8.849988 2.145964 7.036832 47 H 10.756233 5.069349 13.191305 3.407429 10.805186 48 H 9.440101 5.897359 11.142484 3.408302 8.796140 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137536 8.072391 7.516134 8.388237 33 H 5.724727 4.959114 6.826947 6.196853 7.035048 34 H 7.067257 6.504596 8.287790 7.812194 8.621819 35 H 6.224121 4.673074 7.163236 5.859193 7.011371 36 H 7.682956 6.353577 8.740561 7.592863 8.705923 37 H 6.511205 5.540387 7.606936 6.790635 7.733368 38 H 6.937317 5.272569 7.792669 6.348901 7.540640 39 H 8.799844 7.016066 9.685941 8.091615 9.375331 40 H 11.144909 10.237268 12.381612 11.568050 12.580680 41 H 11.211662 9.485819 12.145388 10.565195 11.855806 42 H 9.183084 8.526742 10.301958 9.719646 10.550919 43 H 2.918827 4.319596 4.254087 5.319527 5.296677 44 H 9.628681 8.166056 10.342506 8.990438 10.053394 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146710 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788275 0.000000 33 H 8.352555 3.259403 0.000000 34 H 9.983639 2.602146 1.779799 0.000000 35 H 8.252715 3.058808 4.254757 4.738206 0.000000 36 H 9.984369 2.498503 4.713479 4.524665 1.776397 37 H 9.041675 2.475763 4.854592 4.871499 1.774394 38 H 8.708325 4.031754 2.590987 3.460236 3.479939 39 H 10.524003 4.309870 4.524477 4.584992 3.530569 40 H 13.938065 4.492678 6.144222 4.648778 6.444207 41 H 13.000185 5.796698 6.597038 6.121143 5.549555 42 H 11.824198 4.890384 3.588083 2.544639 6.823663 43 H 6.630903 5.145043 4.654750 5.372549 5.919663 44 H 11.033906 6.955119 4.763842 5.186171 7.107927 45 H 4.580172 6.837136 5.914386 7.076225 6.693309 46 H 4.596625 5.569434 4.485230 6.007276 3.808919 47 H 2.673787 8.950451 7.708630 9.122299 8.184989 48 H 2.674430 8.045505 6.696971 8.343707 6.072822 36 37 38 39 40 36 H 0.000000 37 H 1.772779 0.000000 38 H 3.979777 4.813903 0.000000 39 H 3.150816 4.694769 2.413518 0.000000 40 H 4.942870 6.142400 6.049008 4.950044 0.000000 41 H 4.508288 6.276444 4.768306 2.500099 4.298667 42 H 6.392842 7.164353 4.507444 5.345885 4.639865 43 H 6.815951 5.598557 6.650176 8.331193 9.347663 44 H 7.242555 8.325092 3.665314 4.650131 7.100205 45 H 7.997208 6.729785 7.455372 9.302948 11.181106 46 H 5.517948 4.921156 4.374297 6.001108 9.482305 47 H 9.728428 8.524084 8.818582 10.742209 13.283591 48 H 7.835755 7.199112 6.444807 8.069111 11.911445 41 42 43 44 45 41 H 0.000000 42 H 6.217797 0.000000 43 H 10.472528 7.597198 0.000000 44 H 5.775725 4.165363 9.284022 0.000000 45 H 11.649138 9.214099 2.256019 10.091633 0.000000 46 H 8.468137 7.982636 4.790288 7.426692 4.295987 47 H 13.195839 11.109427 4.703407 11.264600 2.453587 48 H 10.510186 10.134456 6.341527 8.971364 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481082 4.304173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758317 0.0625384 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3349715999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002981 -0.000002089 2 9 0.000000312 -0.000001964 -0.000000338 3 9 -0.000000441 0.000001241 0.000000334 4 8 0.000000015 0.000001084 0.000000273 5 7 -0.000000158 -0.000000581 0.000002885 6 7 0.000000083 -0.000000599 -0.000001288 7 7 0.000000135 0.000000192 0.000003012 8 7 -0.000000309 -0.000001168 0.000004623 9 7 -0.000000503 0.000002028 -0.000000709 10 6 -0.000000024 -0.000000081 0.000000635 11 6 0.000000081 -0.000000421 -0.000001402 12 6 0.000000193 -0.000001205 0.000001016 13 6 -0.000000261 0.000000391 -0.000000124 14 6 -0.000000148 0.000000906 -0.000002592 15 6 0.000000186 -0.000000497 -0.000001256 16 6 0.000000123 -0.000000759 0.000000201 17 6 -0.000000375 0.000001814 0.000000542 18 6 0.000000117 -0.000001053 -0.000001468 19 6 -0.000000056 -0.000000376 -0.000000033 20 6 -0.000000593 0.000002024 0.000000625 21 6 0.000000386 -0.000001488 0.000003568 22 6 0.000000688 -0.000002298 -0.000001663 23 6 0.000000160 0.000001076 0.000000409 24 6 0.000000186 -0.000000483 -0.000001305 25 6 -0.000000086 0.000000265 0.000005299 26 6 0.000000500 -0.000001077 -0.000001572 27 6 -0.000000192 0.000001036 -0.000001265 28 6 -0.000000072 -0.000000719 -0.000001081 29 6 -0.000000445 0.000001593 -0.000000699 30 6 -0.000000152 0.000000937 -0.000001206 31 6 -0.000000073 0.000001577 -0.000000894 32 1 0.000000473 -0.000001272 -0.000001792 33 1 0.000000159 -0.000001182 0.000001316 34 1 0.000000360 -0.000002072 0.000000938 35 1 -0.000000308 0.000001776 -0.000002123 36 1 -0.000000161 0.000001388 -0.000002325 37 1 -0.000000022 0.000000655 -0.000003575 38 1 -0.000000355 0.000001567 0.000001588 39 1 -0.000000473 0.000002576 0.000000804 40 1 0.000000315 -0.000001260 -0.000000099 41 1 -0.000000661 0.000003140 0.000000827 42 1 0.000000353 -0.000002412 0.000003258 43 1 0.000000813 -0.000003297 -0.000001996 44 1 -0.000000393 0.000001008 0.000005480 45 1 0.000000515 -0.000002277 -0.000001926 46 1 -0.000000157 0.000001631 -0.000000706 47 1 0.000000328 -0.000001164 -0.000001583 48 1 -0.000000584 0.000002782 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000104 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -6.59D-11 DEPred=-2.13D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 2.56D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00087 0.00238 0.00311 0.00372 0.00536 Eigenvalues --- 0.00635 0.00989 0.01258 0.01413 0.01514 Eigenvalues --- 0.01802 0.01877 0.01958 0.02062 0.02073 Eigenvalues --- 0.02135 0.02142 0.02164 0.02171 0.02181 Eigenvalues --- 0.02182 0.02202 0.02212 0.02217 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02292 0.02475 Eigenvalues --- 0.02498 0.02520 0.02915 0.03874 0.04238 Eigenvalues --- 0.04845 0.04944 0.05529 0.05617 0.05697 Eigenvalues --- 0.05757 0.05865 0.06452 0.06607 0.06937 Eigenvalues --- 0.07524 0.08138 0.08650 0.09390 0.12573 Eigenvalues --- 0.14700 0.15344 0.15577 0.15960 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16024 0.16113 0.16158 0.16998 0.17336 Eigenvalues --- 0.17921 0.18953 0.19753 0.22027 0.22208 Eigenvalues --- 0.22751 0.22872 0.23379 0.23826 0.24220 Eigenvalues --- 0.24265 0.24655 0.24807 0.24930 0.25027 Eigenvalues --- 0.25059 0.25658 0.25868 0.26355 0.27067 Eigenvalues --- 0.27657 0.28664 0.29080 0.30220 0.30589 Eigenvalues --- 0.32196 0.33041 0.34178 0.34450 0.34477 Eigenvalues --- 0.34522 0.34689 0.34837 0.35053 0.35253 Eigenvalues --- 0.35402 0.35409 0.35426 0.35493 0.35527 Eigenvalues --- 0.35576 0.35649 0.35780 0.35864 0.36048 Eigenvalues --- 0.36951 0.41080 0.41708 0.42449 0.42854 Eigenvalues --- 0.42970 0.44482 0.45133 0.45605 0.46508 Eigenvalues --- 0.46781 0.46998 0.47619 0.47638 0.47785 Eigenvalues --- 0.48842 0.49229 0.49376 0.50872 0.52146 Eigenvalues --- 0.53373 0.55018 0.56531 0.56937 0.61279 Eigenvalues --- 0.64344 0.67004 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.18438319D-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: 0.34900 0.65100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87369 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90803 0.00000 -0.00000 0.00000 0.00000 1.90803 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85548 0.00000 -0.00000 0.00000 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-0.72663 D7 1.39527 -0.00000 -0.00001 0.00001 0.00000 1.39527 D8 3.10393 0.00000 -0.00000 -0.00000 -0.00001 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D10 -0.98774 -0.00000 -0.00000 -0.00001 -0.00001 -0.98774 D11 1.09769 0.00000 -0.00000 -0.00000 -0.00001 1.09768 D12 -3.12505 -0.00000 -0.00000 -0.00000 -0.00001 -3.12506 D13 2.10652 -0.00000 -0.00001 -0.00001 -0.00002 2.10650 D14 -2.09124 0.00000 -0.00001 -0.00001 -0.00002 -2.09126 D15 -0.03079 -0.00000 -0.00001 -0.00001 -0.00002 -0.03081 D16 -0.00585 0.00000 -0.00000 0.00000 -0.00000 -0.00585 D17 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00001 0.00001 -3.10403 D19 0.04490 0.00000 0.00000 0.00001 0.00001 0.04491 D20 -0.00683 -0.00000 -0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 -0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 -0.00000 0.00000 0.00343 D23 -3.13470 0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 -0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00822 0.00000 -0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 -0.00000 0.00000 -0.00001 -0.00001 -0.91895 D31 1.24785 0.00000 0.00000 -0.00001 -0.00001 1.24784 D32 -2.98657 -0.00000 0.00000 -0.00001 -0.00001 -2.98657 D33 -2.98952 -0.00000 0.00000 -0.00001 -0.00001 -2.98953 D34 -0.82273 -0.00000 0.00000 -0.00001 -0.00001 -0.82274 D35 1.22604 -0.00000 0.00000 -0.00001 -0.00001 1.22604 D36 1.17758 -0.00000 0.00000 -0.00001 -0.00001 1.17758 D37 -2.93881 0.00000 0.00000 -0.00001 -0.00001 -2.93882 D38 -0.89004 -0.00000 0.00000 -0.00001 -0.00001 -0.89004 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 -0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13543 D44 -0.96554 -0.00000 0.00000 -0.00000 0.00000 -0.96553 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 -0.00000 0.00001 -0.00001 -0.00000 0.05438 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00605 0.00000 0.00001 -0.00001 -0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 -0.00001 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00001 -0.00001 -0.00000 2.16438 D54 1.12605 -0.00000 0.00000 -0.00001 -0.00001 1.12604 D55 -0.97611 -0.00000 0.00000 -0.00001 -0.00001 -0.97612 D56 -3.06561 -0.00000 0.00000 -0.00001 -0.00001 -3.06562 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 0.00000 -0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 0.00000 -0.00000 -0.00001 -0.00001 -1.02598 D63 1.92549 -0.00000 -0.00000 -0.00002 -0.00002 1.92547 D64 -1.24350 -0.00000 -0.00000 -0.00002 -0.00002 -1.24352 D65 -2.17931 -0.00000 -0.00000 -0.00002 -0.00002 -2.17933 D66 0.93489 -0.00000 -0.00000 -0.00002 -0.00002 0.93487 D67 -0.11270 -0.00000 0.00000 -0.00002 -0.00002 -0.11272 D68 3.00150 -0.00000 0.00000 -0.00002 -0.00002 3.00148 D69 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 -0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 -0.00000 0.00000 -0.00471 D73 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14080 D74 0.00767 0.00000 -0.00000 0.00000 0.00000 0.00767 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 -0.00000 0.00000 0.00000 0.00214 D80 -3.13938 -0.00000 -0.00000 0.00000 0.00000 -3.13937 D81 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 -0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00157 0.00000 -0.00000 0.00001 0.00000 0.00158 D86 -3.13622 -0.00000 -0.00001 0.00000 -0.00001 -3.13623 D87 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D88 0.00161 -0.00000 -0.00001 0.00000 -0.00000 0.00161 D89 -3.05326 -0.00000 -0.00008 0.00000 -0.00007 -3.05334 D90 0.08883 -0.00000 -0.00008 0.00000 -0.00007 0.08876 D91 0.09223 -0.00000 -0.00008 0.00000 -0.00008 0.09215 D92 -3.04885 -0.00000 -0.00008 0.00000 -0.00008 -3.04893 D93 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.092733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704336 2.570908 2 9 0 -3.564811 -1.109964 1.739319 3 9 0 -6.999560 -1.094706 -1.432790 4 8 0 -0.861946 0.278048 -1.256865 5 7 0 -2.124811 2.034347 0.723220 6 7 0 1.547877 -1.024382 0.235682 7 7 0 -1.821405 2.733837 -0.390143 8 7 0 -3.503526 3.733397 0.726709 9 7 0 8.642956 0.946408 -1.673425 10 6 0 -1.552116 -0.213001 -0.137310 11 6 0 -0.886026 -1.565488 0.263588 12 6 0 -1.425639 0.802109 1.021557 13 6 0 -3.028446 -0.454667 -0.474033 14 6 0 -0.803097 -2.517124 -0.931033 15 6 0 0.477274 -1.386097 0.874171 16 6 0 -3.962269 -0.887615 0.467566 17 6 0 -3.505744 -0.250991 -1.770246 18 6 0 2.648431 -0.970105 1.060239 19 6 0 -5.297761 -1.109788 0.177577 20 6 0 -4.837594 -0.460823 -2.112645 21 6 0 -3.129610 2.640732 1.372349 22 6 0 2.400712 -1.306990 2.367869 23 6 0 -5.712837 -0.887128 -1.126558 24 6 0 3.943310 -0.567492 0.493737 25 6 0 -2.678027 3.740841 -0.344533 26 6 0 5.121878 -0.592222 1.253824 27 6 0 4.010128 -0.145509 -0.841770 28 6 0 6.330819 -0.203680 0.702319 29 6 0 5.214300 0.244678 -1.404721 30 6 0 6.383936 0.218578 -0.633777 31 6 0 7.629323 0.619765 -1.207251 32 1 0 -1.530011 -2.010458 1.028551 33 1 0 -0.367200 1.031170 1.170240 34 1 0 -1.840300 0.404093 1.947693 35 1 0 -0.145422 -2.104254 -1.697329 36 1 0 -1.793434 -2.677848 -1.364711 37 1 0 -0.405335 -3.484098 -0.612456 38 1 0 -1.056701 1.232890 -1.319154 39 1 0 -2.797728 0.074418 -2.524085 40 1 0 -5.986094 -1.444402 0.944408 41 1 0 -5.196014 -0.299726 -3.123027 42 1 0 -3.543945 2.261837 2.296355 43 1 0 3.083538 -1.339364 3.204846 44 1 0 -2.698130 4.503499 -1.110960 45 1 0 5.101918 -0.923697 2.286732 46 1 0 3.099309 -0.127558 -1.429614 47 1 0 7.236895 -0.227410 1.298230 48 1 0 5.255658 0.571092 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601786 4.267221 6.291717 0.000000 5 N 5.064560 3.604545 6.180820 2.932601 0.000000 6 N 2.560082 5.329899 8.709043 3.119498 4.804389 7 N 5.922123 4.727459 6.523660 2.775368 1.349415 8 N 7.145134 4.948462 6.340053 4.780371 2.188068 9 N 9.346513 12.841536 15.776956 9.537473 11.084778 10 C 3.853970 2.894343 5.668361 1.403876 2.473674 11 C 2.831237 3.092115 6.361968 2.389766 3.834665 12 C 3.662140 2.957577 6.378896 2.404912 1.447845 13 C 5.010139 2.369815 4.135046 2.417317 2.906056 14 C 3.915716 4.091203 6.377396 2.814714 5.019897 15 C 1.747558 4.142847 7.830071 3.017317 4.300356 16 C 5.223596 1.350839 3.588785 3.734225 3.461137 17 C 6.249769 3.613636 3.610052 2.744651 3.653371 18 C 2.535651 6.251806 9.965663 4.387437 5.650145 19 C 6.530186 2.332843 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133288 4.650505 21 C 5.946327 3.793650 6.066202 4.199684 1.341154 22 C 1.711045 6.001780 10.141755 5.127961 5.860866 23 C 7.489513 3.588442 1.338851 4.990567 4.983034 24 C 3.976363 7.630048 11.123662 5.183631 6.606384 25 C 7.063527 5.353422 6.575900 4.015150 2.087647 26 C 4.700495 8.715636 12.425765 6.547295 7.726247 27 C 4.971125 8.060515 11.066323 4.908035 6.696151 28 C 6.074676 9.991007 13.529657 7.470364 8.746821 29 C 6.288425 9.422994 12.287112 6.078136 7.848158 30 C 6.761768 10.313785 13.471492 7.272866 8.805522 31 C 8.186360 11.703968 14.730733 8.498287 10.043450 32 H 2.768736 2.335913 6.067352 3.302529 4.099689 33 H 3.269631 3.890119 7.435275 2.588978 2.072531 34 H 3.396719 2.304284 6.347600 3.352948 2.058642 35 H 4.379217 4.948877 6.933136 2.526416 5.187008 36 H 4.785410 3.902696 5.441941 3.101068 5.164692 37 H 3.825383 4.598875 7.061582 3.844151 5.932441 38 H 5.198075 4.597155 6.383431 0.976489 2.440182 39 H 6.457655 4.490856 4.495906 2.322620 3.852159 40 H 6.933460 2.570281 2.607771 5.836894 5.201935 41 H 8.350780 5.192274 2.596473 4.754001 5.447367 42 H 5.851002 3.417567 6.092141 4.873799 2.130833 43 H 2.446575 6.811823 11.101188 6.171687 6.683358 44 H 7.998451 6.355013 7.067232 4.609479 3.128838 45 H 4.431607 8.685998 12.661353 7.040522 7.963680 46 H 4.900505 7.444310 10.145074 3.985712 6.049789 47 H 6.774616 10.846673 14.521960 8.507363 9.648198 48 H 7.112146 9.903566 12.408733 6.237560 8.161420 6 7 8 9 10 6 N 0.000000 7 N 5.086052 0.000000 8 N 6.956597 2.253000 0.000000 9 N 7.607157 10.693202 12.691138 0.000000 10 C 3.226053 2.969898 4.486490 10.375132 0.000000 11 C 2.493483 4.448201 5.928235 10.043063 1.560005 12 C 3.577076 2.425098 3.605135 10.424028 1.545775 13 C 4.665941 3.410358 4.382621 11.816225 1.533407 14 C 3.019368 5.376067 7.007813 10.088365 2.549511 15 C 1.297959 4.884288 6.486735 8.866182 2.552973 16 C 5.516718 4.293468 4.650952 12.916623 2.574843 17 C 5.491900 3.694709 4.702141 12.207950 2.546485 18 C 1.376248 5.983496 7.751177 6.861506 4.433049 19 C 6.846418 5.213522 5.193965 14.212591 3.864355 20 C 6.826894 4.719137 5.237666 13.560916 3.841579 21 C 6.050121 2.196918 1.323096 12.277654 3.593237 22 C 2.313745 6.462289 7.934667 7.770165 4.805994 23 C 7.388674 5.366278 5.446550 14.482738 4.329510 24 C 2.452231 6.701638 8.602749 5.392138 5.542886 25 C 6.395488 1.322852 1.352429 11.736246 4.116246 26 C 3.741237 7.872387 9.663665 4.830544 6.827975 27 C 2.827720 6.519309 8.600061 4.831876 5.607083 28 C 4.875227 8.733914 10.593183 3.508965 7.927530 29 C 4.212373 7.531695 9.628845 3.510029 6.899288 30 C 5.068369 8.585657 10.581435 2.591095 7.963269 31 C 6.462914 9.718706 11.720719 1.162525 9.281007 32 H 3.327820 4.960437 6.080932 10.933114 2.142562 33 H 2.960779 2.729209 4.163568 9.448625 2.159092 34 H 4.056016 3.300537 3.916809 11.104290 2.193421 35 H 2.787457 5.284390 7.157583 9.302832 2.826532 36 H 4.057039 5.498809 6.957192 11.052093 2.764094 37 H 3.253394 6.381018 7.967709 10.130478 3.498706 38 H 3.781087 1.923714 4.052783 9.710351 1.932043 39 H 5.263835 3.546748 4.945093 11.505356 2.707555 40 H 7.578880 6.048416 5.746316 15.052512 4.727222 41 H 7.568759 5.297088 5.826754 13.970371 4.711690 42 H 6.400958 3.226019 2.151956 12.884489 4.001867 43 H 3.357589 7.319383 8.675452 7.741408 5.824773 44 H 7.099259 2.102362 2.149127 11.899138 4.950426 45 H 4.104650 8.275000 9.908374 5.631970 7.117390 46 H 2.446313 5.786321 7.946957 5.651979 4.828364 47 H 5.842012 9.678450 11.461731 3.490786 8.905487 48 H 4.841933 7.678409 9.835745 3.492844 7.228828 11 12 13 14 15 11 C 0.000000 12 C 2.543858 0.000000 13 C 2.523484 2.526909 0.000000 14 C 1.529578 3.900959 3.068347 0.000000 15 C 1.504519 2.903627 3.869792 2.485424 0.000000 16 C 3.156642 3.097832 1.395018 3.819914 4.485906 17 C 3.567535 3.637310 1.396233 3.625457 4.913842 18 C 3.671718 4.443004 5.903101 4.274515 2.218467 19 C 4.436042 4.400112 2.450218 4.838555 5.823454 20 C 4.741483 4.802047 2.440923 4.679930 6.166443 21 C 4.894416 2.531226 3.605670 6.109149 5.428917 22 C 3.911197 4.571851 6.186972 4.755163 2.436598 23 C 5.068608 5.084091 2.796205 5.176935 6.524519 24 C 4.936744 5.565970 7.039509 5.325355 3.581655 25 C 5.633667 3.474309 4.212108 6.559075 6.142203 26 C 6.166256 6.698364 8.332598 6.601831 4.727232 27 C 5.216366 5.823877 7.054952 5.366532 4.118808 28 C 7.357299 7.827910 9.436242 7.675456 5.974248 29 C 6.578292 7.091287 8.324550 6.637846 5.503834 30 C 7.539263 8.004380 9.437781 7.695834 6.303772 31 C 8.913465 9.327014 10.736855 9.001226 7.714118 32 H 1.094479 2.814512 2.631263 2.150601 2.107807 33 H 2.798898 1.093101 3.463175 4.146776 2.577591 34 H 2.761539 1.089995 2.830887 4.230410 3.119035 35 H 2.164245 4.180699 3.539692 1.090966 2.741553 36 H 2.170735 4.235523 2.694642 1.093012 3.440541 37 H 2.163234 4.699212 4.009654 1.093044 2.718578 38 H 3.219490 2.408447 2.729443 3.778565 3.744709 39 H 3.756995 3.870884 2.129760 3.637643 4.940332 40 H 5.146734 5.084340 3.426255 5.615288 6.464012 41 H 5.625594 5.710284 3.426299 5.386966 7.024527 42 H 5.083807 2.871086 3.914101 6.384885 5.612507 43 H 4.945661 5.448425 7.188406 5.796425 3.496690 44 H 6.481180 4.457258 5.009810 7.274109 6.979346 45 H 6.352990 6.869358 8.599107 6.911023 4.857621 46 H 4.562616 5.229501 6.210437 4.602975 3.710313 47 H 8.297155 8.727884 10.419684 8.651814 6.871308 48 H 7.041762 7.527613 8.575407 6.965485 6.134916 16 17 18 19 20 16 C 0.000000 17 C 2.370971 0.000000 18 C 6.637726 6.811948 0.000000 19 C 1.384556 2.782601 7.996285 0.000000 20 C 2.757867 1.391075 8.146602 2.424464 0.000000 21 C 3.736466 4.287124 6.820653 4.493858 4.968102 22 C 6.653913 7.288714 1.372863 8.006420 8.554769 23 C 2.367640 2.385427 8.642902 1.386590 1.385696 24 C 7.912100 7.791931 1.469603 9.262367 9.160179 25 C 4.871486 4.318853 7.248279 5.537527 5.044197 26 C 9.122893 9.148623 2.509623 10.487853 10.513870 27 C 8.113211 7.573740 2.480286 9.413061 8.944090 28 C 10.318456 10.142672 3.778293 11.675627 11.520573 29 C 9.433820 8.741766 3.759709 10.716421 10.101458 30 C 10.463296 9.965833 4.270440 11.784943 11.338931 31 C 11.808565 11.183242 5.698990 13.115587 12.546371 32 H 2.737034 3.851299 4.306126 3.966270 4.817528 33 H 4.135216 4.487857 3.620943 5.466217 5.743501 34 H 2.891719 4.126247 4.777520 4.168835 5.120371 35 H 4.553603 3.838185 4.086085 5.572327 4.988971 36 H 3.356489 2.997683 5.341061 4.137363 3.839469 37 H 4.534308 4.626662 4.294596 5.495210 5.570967 38 H 4.016370 2.898827 4.923687 5.070990 4.218227 39 H 3.351364 1.084183 6.602958 3.866715 2.148679 40 H 2.152500 3.865968 8.648317 1.083420 3.410579 41 H 3.841887 2.165503 8.915404 3.400079 1.084108 42 H 3.665857 4.780482 7.093585 4.351201 5.340944 43 H 7.572329 8.327948 2.219236 8.914215 9.580807 44 H 5.757942 4.867450 7.953625 6.318814 5.497742 45 H 9.245007 9.539573 2.743363 10.613035 10.879461 46 H 7.351385 6.614983 2.666936 8.605732 7.973207 47 H 11.249318 11.172305 4.654272 12.615549 12.549177 48 H 9.774615 8.825221 4.627521 11.001989 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036208 8.844036 0.000000 24 C 7.816064 2.537486 9.796361 0.000000 25 C 2.088505 7.657108 5.589251 7.943962 0.000000 26 C 8.863018 3.026009 11.097037 1.402628 9.064695 27 C 7.977552 3.773731 9.755365 1.402182 7.751283 28 C 9.901482 4.408752 12.200883 2.424060 9.890119 29 C 9.114495 4.955440 10.989116 2.424702 8.696895 30 C 10.019926 5.215679 12.157192 2.801044 9.726724 31 C 11.246924 6.620592 13.427229 4.229614 10.804021 32 H 4.930566 4.211797 4.837602 5.685545 6.023349 33 H 3.203506 3.816103 6.126254 4.646921 3.869984 34 H 2.644975 4.592443 5.110266 6.042194 4.134002 35 H 6.390867 4.862537 5.727415 4.886730 6.512240 36 H 6.128960 5.779469 4.315683 6.388869 6.559179 37 H 6.991042 4.636382 5.931115 5.351725 7.578697 38 H 3.677385 5.656751 5.119685 5.614985 3.141401 39 H 4.677426 7.270714 3.372761 7.413561 4.267017 40 H 5.003094 8.507857 2.161972 9.978233 6.284220 41 H 5.755408 9.427341 2.144303 9.832594 5.512392 42 H 1.081213 6.934017 5.131901 8.204482 3.148263 43 H 7.602789 1.080661 9.815385 2.947050 8.461808 44 H 3.134151 8.477159 6.176372 8.508744 1.081417 45 H 9.016613 2.729471 11.340671 2.164275 9.445053 46 H 7.369793 4.037323 8.850011 2.145964 7.037010 47 H 10.756215 5.069348 13.191300 3.407429 10.805155 48 H 9.440262 5.897363 11.142505 3.408302 8.796321 26 27 28 29 30 26 C 0.000000 27 C 2.413929 0.000000 28 C 1.384436 2.788046 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805128 6.137531 8.072393 7.516128 8.388235 33 H 5.724715 4.959210 6.826951 6.196945 7.035099 34 H 7.067249 6.504666 8.287794 7.812264 8.621859 35 H 6.224146 4.673035 7.163253 5.859157 7.011362 36 H 7.682974 6.353545 8.740572 7.592831 8.705913 37 H 6.511223 5.540313 7.606940 6.790563 7.733334 38 H 6.937296 5.272631 7.792660 6.348963 7.540666 39 H 8.799838 7.016085 9.685938 8.091635 9.375339 40 H 11.144908 10.237285 12.381613 11.568069 12.580691 41 H 11.211657 9.485830 12.145385 10.565206 11.855810 42 H 9.183083 8.526850 10.301976 9.719761 10.550991 43 H 2.918824 4.319602 4.254087 5.319533 5.296681 44 H 9.628660 8.166178 10.342506 8.990572 10.053465 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392276 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872768 1.084734 3.408768 2.158494 48 H 3.873539 2.148102 3.408938 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352610 3.259403 0.000000 34 H 9.983684 2.602145 1.779799 0.000000 35 H 8.252704 3.058808 4.254765 4.738207 0.000000 36 H 9.984357 2.498500 4.713485 4.524663 1.776397 37 H 9.041637 2.475766 4.854596 4.871500 1.774394 38 H 8.708356 4.031754 2.590982 3.460235 3.479938 39 H 10.524013 4.309876 4.524476 4.584993 3.530560 40 H 13.938077 4.492679 6.144219 4.648777 6.444193 41 H 13.000190 5.796704 6.597035 6.121142 5.549541 42 H 11.824280 4.890374 3.588090 2.544639 6.823652 43 H 6.630909 5.145043 4.654744 5.372546 5.919675 44 H 11.033990 6.955116 4.763840 5.186170 7.107921 45 H 4.580171 6.837146 5.914331 7.076183 6.693358 46 H 4.596625 5.569425 4.485373 6.007378 3.808842 47 H 2.673788 8.950455 7.708610 9.122285 8.185019 48 H 2.674431 8.045496 6.697093 8.343801 6.072762 36 37 38 39 40 36 H 0.000000 37 H 1.772779 0.000000 38 H 3.979789 4.813904 0.000000 39 H 3.150829 4.694774 2.413522 0.000000 40 H 4.942855 6.142398 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768310 2.500098 4.298667 42 H 6.392823 7.164344 4.507441 5.345867 4.639834 43 H 6.815954 5.598563 6.650161 8.331189 9.347664 44 H 7.242555 8.325089 3.665313 4.650119 7.100196 45 H 7.997247 6.729842 7.455325 9.302935 11.181099 46 H 5.517891 4.921040 4.374407 6.001142 9.482331 47 H 9.728450 8.524108 8.818555 10.742200 13.283588 48 H 7.835705 7.199011 6.444900 8.069140 11.911470 41 42 43 44 45 41 H 0.000000 42 H 6.217768 0.000000 43 H 10.472525 7.597205 0.000000 44 H 5.775708 4.165363 9.284013 0.000000 45 H 11.649130 9.214048 2.256008 10.091557 0.000000 46 H 8.468156 7.982787 4.790297 7.426878 4.295988 47 H 13.195832 11.109416 4.703404 11.264565 2.453585 48 H 10.510203 10.134609 6.341535 8.971558 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481081 4.304173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3344830095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000003 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3028 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2716 1526. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 5 cycles NFock= 5 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 0.000000384 -0.000002641 -0.000001838 2 9 0.000000249 -0.000002040 -0.000000304 3 9 -0.000000163 0.000001246 0.000000418 4 8 -0.000000246 0.000000939 0.000000293 5 7 0.000000142 -0.000001318 0.000002919 6 7 0.000000211 -0.000000390 -0.000001500 7 7 0.000000115 0.000000278 0.000003429 8 7 -0.000000070 -0.000000722 0.000004752 9 7 -0.000000278 0.000002135 -0.000000815 10 6 0.000000184 0.000000114 0.000000509 11 6 0.000000071 -0.000000692 -0.000001238 12 6 0.000000168 -0.000001015 0.000001303 13 6 -0.000000206 0.000000394 -0.000000177 14 6 -0.000000081 0.000000815 -0.000002684 15 6 0.000000214 -0.000000786 -0.000001254 16 6 -0.000000161 -0.000000714 0.000000171 17 6 -0.000000415 0.000001732 0.000000505 18 6 -0.000000142 -0.000000942 -0.000001493 19 6 0.000000381 -0.000000400 0.000000305 20 6 -0.000000440 0.000002085 0.000000688 21 6 0.000000340 -0.000001332 0.000003259 22 6 0.000000717 -0.000002594 -0.000001741 23 6 -0.000000290 0.000001101 0.000000085 24 6 0.000000251 -0.000000377 -0.000001243 25 6 -0.000000701 0.000000362 0.000005064 26 6 0.000000566 -0.000001190 -0.000001469 27 6 -0.000000132 0.000001164 -0.000001490 28 6 0.000000096 -0.000000714 -0.000001080 29 6 -0.000000395 0.000001617 -0.000000684 30 6 -0.000000044 0.000001029 -0.000001347 31 6 -0.000000643 0.000001334 -0.000000588 32 1 0.000000487 -0.000001152 -0.000001833 33 1 0.000000180 -0.000001247 0.000001331 34 1 0.000000434 -0.000002123 0.000000849 35 1 -0.000000261 0.000001792 -0.000002152 36 1 -0.000000116 0.000001434 -0.000002295 37 1 -0.000000068 0.000000703 -0.000003533 38 1 -0.000000381 0.000001524 0.000001564 39 1 -0.000000402 0.000002595 0.000000812 40 1 0.000000222 -0.000001265 -0.000000154 41 1 -0.000000700 0.000003130 0.000000803 42 1 0.000000423 -0.000002485 0.000003143 43 1 0.000000808 -0.000003359 -0.000002012 44 1 -0.000000345 0.000001014 0.000005472 45 1 0.000000504 -0.000002280 -0.000002000 46 1 -0.000000169 0.000001628 -0.000000640 47 1 0.000000292 -0.000001174 -0.000001629 48 1 -0.000000592 0.000002787 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000116 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -5.73D-11 DEPred=-5.09D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.72D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00100 0.00252 0.00282 0.00368 0.00540 Eigenvalues --- 0.00646 0.00987 0.01285 0.01440 0.01509 Eigenvalues --- 0.01802 0.01880 0.01959 0.02061 0.02073 Eigenvalues --- 0.02135 0.02142 0.02161 0.02174 0.02182 Eigenvalues --- 0.02183 0.02203 0.02211 0.02216 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02293 0.02472 Eigenvalues --- 0.02502 0.02519 0.02917 0.03863 0.04042 Eigenvalues --- 0.04828 0.04926 0.05523 0.05615 0.05696 Eigenvalues --- 0.05770 0.05872 0.06449 0.06622 0.06929 Eigenvalues --- 0.07444 0.08103 0.08641 0.09373 0.12579 Eigenvalues --- 0.14601 0.15171 0.15605 0.15960 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16109 0.16165 0.16964 0.17319 Eigenvalues --- 0.17879 0.18934 0.19872 0.22021 0.22193 Eigenvalues --- 0.22736 0.22841 0.23406 0.23845 0.24230 Eigenvalues --- 0.24294 0.24617 0.24822 0.24938 0.25028 Eigenvalues --- 0.25065 0.25666 0.25884 0.26351 0.27185 Eigenvalues --- 0.27640 0.28610 0.29038 0.30285 0.30449 Eigenvalues --- 0.32146 0.33035 0.34269 0.34453 0.34479 Eigenvalues --- 0.34519 0.34677 0.34847 0.35096 0.35304 Eigenvalues --- 0.35403 0.35405 0.35423 0.35494 0.35525 Eigenvalues --- 0.35571 0.35641 0.35793 0.35895 0.36033 Eigenvalues --- 0.37219 0.41219 0.41714 0.42450 0.42842 Eigenvalues --- 0.42921 0.44559 0.45152 0.45616 0.46490 Eigenvalues --- 0.46773 0.47141 0.47618 0.47639 0.47862 Eigenvalues --- 0.48819 0.49287 0.49520 0.50924 0.52134 Eigenvalues --- 0.53370 0.54937 0.56375 0.57062 0.61755 Eigenvalues --- 0.64291 0.67266 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.10284809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97730039D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90803 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85548 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 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2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00245 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.413810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704311 2.570916 2 9 0 -3.564819 -1.109964 1.739319 3 9 0 -6.999556 -1.094718 -1.432802 4 8 0 -0.861949 0.278052 -1.256860 5 7 0 -2.124822 2.034349 0.723223 6 7 0 1.547880 -1.024379 0.235683 7 7 0 -1.821418 2.733840 -0.390141 8 7 0 -3.503540 3.733398 0.726711 9 7 0 8.642963 0.946386 -1.673432 10 6 0 -1.552118 -0.212998 -0.137305 11 6 0 -0.886023 -1.565483 0.263593 12 6 0 -1.425647 0.802114 1.021562 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803090 -2.517118 -0.931029 15 6 0 0.477276 -1.386086 0.874176 16 6 0 -3.962272 -0.887618 0.467564 17 6 0 -3.505741 -0.250994 -1.770246 18 6 0 2.648433 -0.970096 1.060241 19 6 0 -5.297763 -1.109795 0.177570 20 6 0 -4.837589 -0.460830 -2.112650 21 6 0 -3.129622 2.640734 1.372351 22 6 0 2.400715 -1.306972 2.367873 23 6 0 -5.712834 -0.887137 -1.126566 24 6 0 3.943314 -0.567492 0.493735 25 6 0 -2.678043 3.740842 -0.344532 26 6 0 5.121885 -0.592243 1.253817 27 6 0 4.010130 -0.145494 -0.841768 28 6 0 6.330828 -0.203708 0.702310 29 6 0 5.214303 0.244688 -1.404719 30 6 0 6.383942 0.218566 -0.633781 31 6 0 7.629330 0.619747 -1.207257 32 1 0 -1.530007 -2.010456 1.028555 33 1 0 -0.367208 1.031179 1.170247 34 1 0 -1.840308 0.404097 1.947697 35 1 0 -0.145416 -2.104244 -1.697324 36 1 0 -1.793426 -2.677846 -1.364707 37 1 0 -0.405324 -3.484090 -0.612452 38 1 0 -1.056710 1.232892 -1.319153 39 1 0 -2.797722 0.074415 -2.524083 40 1 0 -5.986097 -1.444410 0.944400 41 1 0 -5.196006 -0.299734 -3.123034 42 1 0 -3.543956 2.261839 2.296358 43 1 0 3.083541 -1.339340 3.204849 44 1 0 -2.698146 4.503499 -1.110959 45 1 0 5.101927 -0.923732 2.286720 46 1 0 3.099308 -0.127526 -1.429607 47 1 0 7.236907 -0.227455 1.298216 48 1 0 5.255659 0.571114 -2.438474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601781 4.267223 6.291715 0.000000 5 N 5.064552 3.604546 6.180820 2.932602 0.000000 6 N 2.560083 5.329909 8.709044 3.119501 4.804399 7 N 5.922115 4.727460 6.523657 2.775370 1.349415 8 N 7.145126 4.948464 6.340057 4.780374 2.188069 9 N 9.346512 12.841550 15.776958 9.537481 11.084801 10 C 3.853965 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092121 6.361970 2.389765 3.834667 12 C 3.662133 2.957579 6.378897 2.404912 1.447845 13 C 5.010138 2.369816 4.135046 2.417316 2.906057 14 C 3.915721 4.091208 6.377396 2.814712 5.019898 15 C 1.747558 4.142854 7.830073 3.017316 4.300358 16 C 5.223600 1.350839 3.588785 3.734224 3.461138 17 C 6.249767 3.613636 3.610052 2.744648 3.653371 18 C 2.535651 6.251817 9.965665 4.387438 5.650154 19 C 6.530191 2.332842 2.342995 4.864171 4.500103 20 C 7.395311 4.108404 2.353318 4.133285 4.650505 21 C 5.946320 3.793652 6.066207 4.199686 1.341154 22 C 1.711045 6.001790 10.141759 5.127959 5.860869 23 C 7.489516 3.588442 1.338851 4.990564 4.983034 24 C 3.976363 7.630060 11.123664 5.183635 6.606399 25 C 7.063518 5.353422 6.575899 4.015153 2.087647 26 C 4.700494 8.715651 12.425768 6.547303 7.726272 27 C 4.971126 8.060525 11.066324 4.908038 6.696159 28 C 6.074675 9.991022 13.529661 7.470373 8.746848 29 C 6.288426 9.423005 12.287112 6.078142 7.848170 30 C 6.761767 10.313798 13.471494 7.272874 8.805543 31 C 8.186359 11.703982 14.730735 8.498296 10.043472 32 H 2.768738 2.335922 6.067357 3.302529 4.099693 33 H 3.269622 3.890122 7.435276 2.588980 2.072531 34 H 3.396713 2.304288 6.347603 3.352948 2.058642 35 H 4.379221 4.948881 6.933133 2.526413 5.187008 36 H 4.785414 3.902699 5.441941 3.101066 5.164693 37 H 3.825392 4.598881 7.061584 3.844149 5.932442 38 H 5.198070 4.597156 6.383424 0.976490 2.440183 39 H 6.457650 4.490856 4.495906 2.322615 3.852160 40 H 6.933467 2.570280 2.607771 5.836893 5.201935 41 H 8.350780 5.192275 2.596473 4.753998 5.447367 42 H 5.850995 3.417570 6.092149 4.873801 2.130833 43 H 2.446576 6.811834 11.101193 6.171685 6.683359 44 H 7.998442 6.355012 7.067230 4.609480 3.128838 45 H 4.431604 8.686013 12.661357 7.040530 7.963709 46 H 4.900506 7.444317 10.145073 3.985710 6.049786 47 H 6.774615 10.846690 14.521965 8.507374 9.648230 48 H 7.112147 9.903575 12.408733 6.237565 8.161426 6 7 8 9 10 6 N 0.000000 7 N 5.086063 0.000000 8 N 6.956608 2.253000 0.000000 9 N 7.607158 10.693227 12.691165 0.000000 10 C 3.226057 2.969899 4.486493 10.375140 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577086 2.425098 3.605136 10.424045 1.545775 13 C 4.665944 3.410358 4.382625 11.816232 1.533407 14 C 3.019362 5.376068 7.007816 10.088357 2.549511 15 C 1.297959 4.884289 6.486738 8.866183 2.552973 16 C 5.516724 4.293468 4.650955 12.916632 2.574844 17 C 5.491900 3.694708 4.702147 12.207953 2.546484 18 C 1.376248 5.983504 7.751186 6.861506 4.433051 19 C 6.846422 5.213520 5.193968 14.212598 3.864356 20 C 6.826893 4.719135 5.237672 13.560917 3.841579 21 C 6.050131 2.196917 1.323096 12.277678 3.593239 22 C 2.313746 6.462291 7.934669 7.770163 4.805995 23 C 7.388676 5.366275 5.446555 14.482741 4.329510 24 C 2.452232 6.701653 8.602765 5.392138 5.542891 25 C 6.395498 1.322852 1.352428 11.736274 4.116248 26 C 3.741236 7.872413 9.663694 4.830544 6.827984 27 C 2.827723 6.519316 8.600068 4.831875 5.607087 28 C 4.875227 8.733942 10.593215 3.508965 7.927539 29 C 4.212375 7.531707 9.628857 3.510029 6.899294 30 C 5.068370 8.585679 10.581459 2.591095 7.963277 31 C 6.462915 9.718730 11.720745 1.162525 9.281016 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960792 2.729210 4.163567 9.448645 2.159092 34 H 4.056027 3.300537 3.916809 11.104307 2.193421 35 H 2.787451 5.284389 7.157585 9.302824 2.826532 36 H 4.057034 5.498809 6.957196 11.052085 2.764094 37 H 3.253385 6.381018 7.967713 10.130464 3.498706 38 H 3.781094 1.923716 4.052785 9.710368 1.932043 39 H 5.263831 3.546748 4.945099 11.505356 2.707553 40 H 7.578886 6.048414 5.746318 15.052520 4.727222 41 H 7.568757 5.297086 5.826760 13.970370 4.711689 42 H 6.400969 3.226019 2.151956 12.884512 4.001869 43 H 3.357589 7.319383 8.675453 7.741405 5.824773 44 H 7.099269 2.102362 2.149127 11.899168 4.950427 45 H 4.104648 8.275030 9.908409 5.631970 7.117398 46 H 2.446317 5.786315 7.946952 5.651978 4.828365 47 H 5.842011 9.678485 11.461770 3.490787 8.905498 48 H 4.841936 7.678416 9.835751 3.492843 7.228833 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523485 2.526910 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485424 0.000000 16 C 3.156646 3.097833 1.395018 3.819917 4.485910 17 C 3.567535 3.637310 1.396233 3.625455 4.913840 18 C 3.671718 4.443012 5.903103 4.274511 2.218466 19 C 4.436046 4.400113 2.450218 4.838557 5.823458 20 C 4.741483 4.802048 2.440923 4.679928 6.166443 21 C 4.894419 2.531226 3.605674 6.109152 5.428920 22 C 3.911198 4.571854 6.186974 4.755163 2.436598 23 C 5.068610 5.084092 2.796205 5.176935 6.524521 24 C 4.936744 5.565982 7.039513 5.325349 3.581655 25 C 5.633669 3.474309 4.212109 6.559076 6.142204 26 C 6.166254 6.698384 8.332605 6.601819 4.727231 27 C 5.216368 5.823884 7.054955 5.366531 4.118810 28 C 7.357298 7.827931 9.436249 7.675445 5.974248 29 C 6.578294 7.091297 8.324554 6.637843 5.503836 30 C 7.539263 8.004397 9.437787 7.695827 6.303773 31 C 8.913465 9.327031 10.736862 9.001218 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577593 34 H 2.761542 1.089995 2.830888 4.230412 3.119038 35 H 2.164245 4.180700 3.539691 1.090966 2.741553 36 H 2.170735 4.235523 2.694642 1.093011 3.440541 37 H 2.163234 4.699214 4.009654 1.093044 2.718578 38 H 3.219491 2.408449 2.729440 3.778563 3.744710 39 H 3.756993 3.870883 2.129760 3.637639 4.940328 40 H 5.146738 5.084342 3.426255 5.615291 6.464017 41 H 5.625594 5.710284 3.426299 5.386964 7.024526 42 H 5.083811 2.871086 3.914106 6.384889 5.612510 43 H 4.945661 5.448426 7.188408 5.796426 3.496690 44 H 6.481182 4.457258 5.009811 7.274110 6.979347 45 H 6.352986 6.869381 8.599114 6.911007 4.857618 46 H 4.562620 5.229500 6.210437 4.602981 3.710316 47 H 8.297153 8.727909 10.419692 8.651800 6.871307 48 H 7.041766 7.527619 8.575411 6.965486 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287129 6.820662 4.493862 4.968106 22 C 6.653919 7.288713 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791932 1.469603 9.262372 9.160179 25 C 4.871486 4.318854 7.248287 5.537526 5.044197 26 C 9.122902 9.148625 2.509623 10.487861 10.513871 27 C 8.113217 7.573739 2.480287 9.413065 8.944088 28 C 10.318466 10.142675 3.778293 11.675636 11.520575 29 C 9.433826 8.741766 3.759709 10.716426 10.101458 30 C 10.463304 9.965835 4.270439 11.784950 11.338932 31 C 11.808574 11.183245 5.698989 13.115594 12.546373 32 H 2.737041 3.851301 4.306125 3.966277 4.817532 33 H 4.135218 4.487856 3.620953 5.466218 5.743501 34 H 2.891721 4.126247 4.777529 4.168838 5.120373 35 H 4.553604 3.838181 4.086080 5.572327 4.988967 36 H 3.356490 2.997682 5.341057 4.137364 3.839467 37 H 4.534312 4.626660 4.294589 5.495214 5.570967 38 H 4.016368 2.898820 4.923693 5.070985 4.218220 39 H 3.351364 1.084183 6.602953 3.866715 2.148679 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665863 4.780488 7.093594 4.351208 5.340952 43 H 7.572335 8.327948 2.219235 8.914222 9.580808 44 H 5.757941 4.867451 7.953633 6.318812 5.497742 45 H 9.245017 9.539576 2.743362 10.613043 10.879463 46 H 7.351388 6.614979 2.666937 8.605734 7.973203 47 H 11.249329 11.172310 4.654271 12.615558 12.549180 48 H 9.774620 8.825220 4.627522 11.001993 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036213 8.844040 0.000000 24 C 7.816079 2.537486 9.796364 0.000000 25 C 2.088504 7.657111 5.589250 7.943978 0.000000 26 C 8.863045 3.026008 11.097041 1.402628 9.064723 27 C 7.977559 3.773730 9.755366 1.402182 7.751290 28 C 9.901511 4.408750 12.200888 2.424060 9.890151 29 C 9.114507 4.955439 10.989118 2.424701 8.696908 30 C 10.019948 5.215677 12.157196 2.801044 9.726749 31 C 11.246947 6.620590 13.427232 4.229613 10.804048 32 H 4.930571 4.211797 4.837607 5.685544 6.023353 33 H 3.203505 3.816106 6.126255 4.646936 3.869984 34 H 2.644976 4.592448 5.110268 6.042207 4.134002 35 H 6.390869 4.862536 5.727413 4.886723 6.512240 36 H 6.128963 5.779469 4.315682 6.388863 6.559181 37 H 6.991045 4.636381 5.931117 5.351714 7.578698 38 H 3.677387 5.656753 5.119679 5.614996 3.141403 39 H 4.677430 7.270709 3.372761 7.413558 4.267019 40 H 5.003098 8.507866 2.161972 9.978240 6.284219 41 H 5.755413 9.427341 2.144303 9.832592 5.512392 42 H 1.081213 6.934021 5.131909 8.204497 3.148262 43 H 7.602791 1.080661 9.815389 2.947049 8.461808 44 H 3.134150 8.477160 6.176369 8.508759 1.081417 45 H 9.016645 2.729470 11.340675 2.164275 9.445087 46 H 7.369790 4.037323 8.850011 2.145964 7.037004 47 H 10.756251 5.069347 13.191306 3.407429 10.805194 48 H 9.440267 5.897362 11.142506 3.408302 8.796328 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516130 8.388235 33 H 5.724738 4.959219 6.826976 6.196958 7.035118 34 H 7.067269 6.504674 8.287815 7.812275 8.621875 35 H 6.224134 4.673034 7.163241 5.859154 7.011355 36 H 7.682963 6.353544 8.740561 7.592829 8.705905 37 H 6.511204 5.540310 7.606921 6.790557 7.733320 38 H 6.937314 5.272638 7.792679 6.348974 7.540682 39 H 8.799837 7.016081 9.685938 8.091632 9.375339 40 H 11.144918 10.237291 12.381623 11.568075 12.580700 41 H 11.211657 9.485826 12.145385 10.565204 11.855809 42 H 9.183108 8.526858 10.302003 9.719772 10.551011 43 H 2.918823 4.319600 4.254085 5.319531 5.296678 44 H 9.628689 8.166185 10.342539 8.990585 10.053491 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352630 3.259405 0.000000 34 H 9.983701 2.602148 1.779799 0.000000 35 H 8.252696 3.058808 4.254766 4.738208 0.000000 36 H 9.984350 2.498500 4.713486 4.524665 1.776397 37 H 9.041622 2.475766 4.854598 4.871504 1.774394 38 H 8.708373 4.031755 2.590986 3.460236 3.479935 39 H 10.524013 4.309876 4.524474 4.584992 3.530554 40 H 13.938086 4.492686 6.144221 4.648780 6.444194 41 H 13.000188 5.796707 6.597035 6.121144 5.549537 42 H 11.824302 4.890380 3.588088 2.544639 6.823654 43 H 6.630905 5.145044 4.654744 5.372550 5.919675 44 H 11.034019 6.955119 4.763841 5.186170 7.107920 45 H 4.580171 6.837140 5.914358 7.076206 6.693342 46 H 4.596625 5.569429 4.485373 6.007380 3.808848 47 H 2.673788 8.950452 7.708638 9.122308 8.185005 48 H 2.674431 8.045499 6.697101 8.343808 6.072764 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150826 4.694770 2.413514 0.000000 40 H 4.942856 6.142403 6.049006 4.950044 0.000000 41 H 4.508290 6.276446 4.768302 2.500099 4.298667 42 H 6.392827 7.164349 4.507443 5.345872 4.639841 43 H 6.815955 5.598564 6.650162 8.331184 9.347674 44 H 7.242556 8.325090 3.665314 4.650120 7.100193 45 H 7.997232 6.729817 7.455344 9.302934 11.181109 46 H 5.517897 4.921047 4.374405 6.001135 9.482335 47 H 9.728437 8.524084 8.818577 10.742201 13.283599 48 H 7.835707 7.199011 6.444907 8.069138 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217776 0.000000 43 H 10.472525 7.597208 0.000000 44 H 5.775707 4.165363 9.284012 0.000000 45 H 11.649130 9.214079 2.256008 10.091591 0.000000 46 H 8.468151 7.982784 4.790295 7.426870 4.295988 47 H 13.195833 11.109450 4.703402 11.264605 2.453586 48 H 10.510199 10.134614 6.341532 8.971564 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337308878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2434 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3045 1656. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000524 -0.000002912 -0.000001924 2 9 0.000000452 -0.000001992 -0.000000437 3 9 -0.000000218 0.000001262 0.000000419 4 8 -0.000000093 0.000001167 0.000000416 5 7 0.000000088 -0.000001044 0.000002740 6 7 0.000000282 -0.000000147 -0.000001395 7 7 -0.000000052 0.000000299 0.000003138 8 7 -0.000000090 -0.000000978 0.000004617 9 7 -0.000000297 0.000002107 -0.000000767 10 6 0.000000058 0.000000107 0.000000268 11 6 0.000000054 -0.000000322 -0.000001280 12 6 0.000000175 -0.000001138 0.000001190 13 6 -0.000000180 0.000000390 0.000000122 14 6 -0.000000092 0.000000884 -0.000002573 15 6 0.000000216 -0.000000870 -0.000001299 16 6 -0.000000001 -0.000000731 0.000000254 17 6 -0.000000484 0.000001740 0.000000419 18 6 0.000000094 -0.000001315 -0.000001604 19 6 0.000000201 -0.000000389 0.000000125 20 6 -0.000000480 0.000002060 0.000000694 21 6 0.000000217 -0.000001401 0.000003618 22 6 0.000000611 -0.000002248 -0.000001758 23 6 -0.000000221 0.000001056 0.000000137 24 6 0.000000141 -0.000000394 -0.000001296 25 6 -0.000000247 0.000000311 0.000005075 26 6 0.000000363 -0.000001197 -0.000001555 27 6 -0.000000217 0.000001060 -0.000001063 28 6 0.000000124 -0.000000627 -0.000001182 29 6 -0.000000402 0.000001632 -0.000000770 30 6 -0.000000077 0.000000939 -0.000001148 31 6 -0.000000399 0.000001450 -0.000000773 32 1 0.000000302 -0.000001161 -0.000001752 33 1 0.000000205 -0.000001276 0.000001300 34 1 0.000000383 -0.000002196 0.000000915 35 1 -0.000000280 0.000001796 -0.000002111 36 1 -0.000000184 0.000001419 -0.000002338 37 1 -0.000000046 0.000000658 -0.000003506 38 1 -0.000000308 0.000001472 0.000001667 39 1 -0.000000489 0.000002550 0.000000816 40 1 0.000000232 -0.000001250 -0.000000171 41 1 -0.000000669 0.000003132 0.000000853 42 1 0.000000379 -0.000002565 0.000003269 43 1 0.000000724 -0.000003296 -0.000002004 44 1 -0.000000349 0.000001013 0.000005463 45 1 0.000000520 -0.000002260 -0.000002011 46 1 -0.000000230 0.000001591 -0.000000685 47 1 0.000000305 -0.000001148 -0.000001658 48 1 -0.000000547 0.000002760 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001493 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 0.000000062 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 8.73D-11 DEPred=-8.41D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 5.39D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00219 0.00283 0.00366 0.00543 Eigenvalues --- 0.00626 0.00993 0.01279 0.01437 0.01510 Eigenvalues --- 0.01803 0.01892 0.01965 0.02062 0.02073 Eigenvalues --- 0.02135 0.02142 0.02169 0.02174 0.02182 Eigenvalues --- 0.02183 0.02204 0.02211 0.02217 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02294 0.02473 Eigenvalues --- 0.02507 0.02521 0.02919 0.03899 0.04175 Eigenvalues --- 0.04840 0.04941 0.05526 0.05617 0.05702 Eigenvalues --- 0.05784 0.05883 0.06472 0.06665 0.06933 Eigenvalues --- 0.07455 0.08187 0.08629 0.09343 0.12558 Eigenvalues --- 0.14784 0.15311 0.15667 0.15960 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16037 0.16108 0.16192 0.16972 0.17392 Eigenvalues --- 0.17884 0.18917 0.19911 0.22029 0.22266 Eigenvalues --- 0.22748 0.22968 0.23428 0.23876 0.24260 Eigenvalues --- 0.24344 0.24635 0.24849 0.24939 0.25031 Eigenvalues --- 0.25092 0.25633 0.25874 0.26404 0.27348 Eigenvalues --- 0.27788 0.28644 0.29098 0.30363 0.30489 Eigenvalues --- 0.32157 0.33023 0.34273 0.34455 0.34482 Eigenvalues --- 0.34519 0.34664 0.34840 0.35081 0.35370 Eigenvalues --- 0.35404 0.35419 0.35441 0.35509 0.35529 Eigenvalues --- 0.35577 0.35644 0.35800 0.35904 0.36028 Eigenvalues --- 0.37175 0.41300 0.41741 0.42459 0.42854 Eigenvalues --- 0.42929 0.44824 0.45104 0.45637 0.46450 Eigenvalues --- 0.46761 0.47310 0.47618 0.47655 0.47929 Eigenvalues --- 0.48838 0.49357 0.49604 0.51050 0.52138 Eigenvalues --- 0.53394 0.54943 0.56301 0.57171 0.62156 Eigenvalues --- 0.64245 0.67464 1.26703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.39383056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04860073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -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 0.000315 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.431968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704306 2.570908 2 9 0 -3.564817 -1.109985 1.739308 3 9 0 -6.999553 -1.094709 -1.432815 4 8 0 -0.861946 0.278071 -1.256851 5 7 0 -2.124829 2.034343 0.723247 6 7 0 1.547883 -1.024381 0.235676 7 7 0 -1.821423 2.733847 -0.390109 8 7 0 -3.503556 3.733386 0.726745 9 7 0 8.642973 0.946354 -1.673443 10 6 0 -1.552118 -0.212993 -0.137304 11 6 0 -0.886021 -1.565480 0.263583 12 6 0 -1.425652 0.802107 1.021575 13 6 0 -3.028446 -0.454663 -0.474035 14 6 0 -0.803088 -2.517105 -0.931047 15 6 0 0.477277 -1.386087 0.874167 16 6 0 -3.962271 -0.887624 0.467556 17 6 0 -3.505740 -0.250975 -1.770247 18 6 0 2.648434 -0.970094 1.060235 19 6 0 -5.297761 -1.109801 0.177559 20 6 0 -4.837587 -0.460809 -2.112654 21 6 0 -3.129635 2.640716 1.372376 22 6 0 2.400712 -1.306961 2.367869 23 6 0 -5.712832 -0.887129 -1.126575 24 6 0 3.943316 -0.567493 0.493731 25 6 0 -2.678051 3.740845 -0.344492 26 6 0 5.121872 -0.592162 1.253838 27 6 0 4.010149 -0.145582 -0.841799 28 6 0 6.330817 -0.203634 0.702330 29 6 0 5.214324 0.244590 -1.404752 30 6 0 6.383948 0.218550 -0.633789 31 6 0 7.629338 0.619722 -1.207266 32 1 0 -1.530004 -2.010460 1.028542 33 1 0 -0.367214 1.031173 1.170264 34 1 0 -1.840314 0.404080 1.947705 35 1 0 -0.145415 -2.104225 -1.697340 36 1 0 -1.793423 -2.677830 -1.364726 37 1 0 -0.405320 -3.484079 -0.612479 38 1 0 -1.056708 1.232911 -1.319133 39 1 0 -2.797721 0.074444 -2.524081 40 1 0 -5.986095 -1.444426 0.944384 41 1 0 -5.196004 -0.299703 -3.123036 42 1 0 -3.543972 2.261810 2.296377 43 1 0 3.083535 -1.339329 3.204847 44 1 0 -2.698155 4.503511 -1.110912 45 1 0 5.101902 -0.923575 2.286766 46 1 0 3.099339 -0.127676 -1.429658 47 1 0 7.236884 -0.227316 1.298257 48 1 0 5.255693 0.570948 -2.438529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601771 4.267222 6.291717 0.000000 5 N 5.064536 3.604546 6.180817 2.932602 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804408 7 N 5.922099 4.727460 6.523657 2.775370 1.349415 8 N 7.145110 4.948462 6.340047 4.780372 2.188069 9 N 9.346513 12.841555 15.776960 9.537486 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473674 11 C 2.831238 3.092118 6.361970 2.389765 3.834666 12 C 3.662118 2.957578 6.378896 2.404912 1.447845 13 C 5.010133 2.369816 4.135046 2.417318 2.906056 14 C 3.915728 4.091202 6.377394 2.814714 5.019897 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461136 17 C 6.249764 3.613636 3.610052 2.744651 3.653369 18 C 2.535651 6.251816 9.965665 4.387433 5.650154 19 C 6.530188 2.332842 2.342995 4.864172 4.500102 20 C 7.395309 4.108404 2.353318 4.133288 4.650503 21 C 5.946304 3.793651 6.066198 4.199684 1.341154 22 C 1.711045 6.001785 10.141756 5.127948 5.860854 23 C 7.489514 3.588442 1.338851 4.990567 4.983032 24 C 3.976364 7.630061 11.123664 5.183633 6.606406 25 C 7.063502 5.353423 6.575896 4.015152 2.087647 26 C 4.700495 8.715641 12.425764 6.547285 7.726237 27 C 4.971127 8.060540 11.066331 4.908061 6.696223 28 C 6.074676 9.991015 13.529657 7.470359 8.746824 29 C 6.288427 9.423020 12.287119 6.078162 7.848233 30 C 6.761769 10.313803 13.471495 7.272876 8.805563 31 C 8.186360 11.703987 14.730737 8.498299 10.043496 32 H 2.768739 2.335917 6.067358 3.302529 4.099690 33 H 3.269603 3.890120 7.435275 2.588978 2.072531 34 H 3.396700 2.304286 6.347600 3.352948 2.058642 35 H 4.379227 4.948876 6.933131 2.526416 5.187009 36 H 4.785420 3.902691 5.441938 3.101070 5.164691 37 H 3.825403 4.598874 7.061582 3.844151 5.932441 38 H 5.198057 4.597155 6.383427 0.976490 2.440182 39 H 6.457647 4.490856 4.495906 2.322619 3.852158 40 H 6.933464 2.570280 2.607771 5.836894 5.201934 41 H 8.350778 5.192275 2.596473 4.754001 5.447364 42 H 5.850981 3.417567 6.092137 4.873799 2.130833 43 H 2.446575 6.811828 11.101190 6.171673 6.683342 44 H 7.998425 6.355013 7.067228 4.609480 3.128838 45 H 4.431605 8.685993 12.661349 7.040501 7.963637 46 H 4.900508 7.444344 10.145086 3.985758 6.049897 47 H 6.774615 10.846676 14.521958 8.507352 9.648181 48 H 7.112148 9.903598 12.408743 6.237599 8.161522 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607157 10.693253 12.691202 0.000000 10 C 3.226061 2.969899 4.486491 10.375148 0.000000 11 C 2.493482 4.448202 5.928237 10.043063 1.560005 12 C 3.577094 2.425098 3.605136 10.424065 1.545775 13 C 4.665946 3.410358 4.382620 11.816237 1.533407 14 C 3.019359 5.376069 7.007813 10.088348 2.549511 15 C 1.297959 4.884288 6.486738 8.866182 2.552972 16 C 5.516726 4.293468 4.650950 12.916637 2.574843 17 C 5.491902 3.694708 4.702139 12.207956 2.546485 18 C 1.376248 5.983502 7.751188 6.861506 4.433051 19 C 6.846423 5.213520 5.193961 14.212602 3.864355 20 C 6.826895 4.719135 5.237662 13.560919 3.841579 21 C 6.050141 2.196917 1.323096 12.277711 3.593237 22 C 2.313745 6.462275 7.934656 7.770165 4.805988 23 C 7.388677 5.366275 5.446545 14.482744 4.329510 24 C 2.452232 6.701659 8.602776 5.392138 5.542893 25 C 6.395506 1.322852 1.352428 11.736306 4.116247 26 C 3.741239 7.872372 9.663653 4.830544 6.827971 27 C 2.827719 6.519384 8.600144 4.831875 5.607109 28 C 4.875229 8.733913 10.593187 3.508965 7.927530 29 C 4.212373 7.531775 9.628935 3.510029 6.899315 30 C 5.068370 8.585698 10.581486 2.591095 7.963282 31 C 6.462914 9.718753 11.720778 1.162525 9.281022 32 H 3.327819 4.960438 6.080934 10.933112 2.142562 33 H 2.960803 2.729209 4.163568 9.448668 2.159092 34 H 4.056035 3.300537 3.916810 11.104327 2.193421 35 H 2.787448 5.284391 7.157583 9.302815 2.826532 36 H 4.057031 5.498810 6.957190 11.052076 2.764094 37 H 3.253380 6.381019 7.967709 10.130449 3.498706 38 H 3.781097 1.923716 4.052784 9.710379 1.932043 39 H 5.263833 3.546747 4.945091 11.505359 2.707554 40 H 7.578887 6.048415 5.746312 15.052524 4.727222 41 H 7.568759 5.297085 5.826749 13.970371 4.711690 42 H 6.400979 3.226019 2.151956 12.884546 4.001867 43 H 3.357588 7.319364 8.675436 7.741409 5.824765 44 H 7.099276 2.102362 2.149127 11.899201 4.950427 45 H 4.104654 8.274951 9.908322 5.631969 7.117374 46 H 2.446310 5.786439 7.947080 5.651978 4.828406 47 H 5.842014 9.678429 11.461711 3.490787 8.905481 48 H 4.841931 7.678524 9.835873 3.492843 7.228865 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395018 3.819913 4.485909 17 C 3.567536 3.637309 1.396233 3.625456 4.913841 18 C 3.671718 4.443013 5.903103 4.274512 2.218467 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741485 4.802047 2.440923 4.679929 6.166444 21 C 4.894417 2.531226 3.605669 6.109149 5.428920 22 C 3.911197 4.571842 6.186969 4.755168 2.436597 23 C 5.068610 5.084091 2.796205 5.176934 6.524522 24 C 4.936744 5.565989 7.039515 5.325348 3.581655 25 C 5.633668 3.474309 4.212108 6.559076 6.142204 26 C 6.166258 6.698358 8.332595 6.601839 4.727233 27 C 5.216365 5.823934 7.054970 5.366501 4.118808 28 C 7.357301 7.827914 9.436242 7.675459 5.974249 29 C 6.578290 7.091344 8.324569 6.637816 5.503835 30 C 7.539263 8.004412 9.437791 7.695820 6.303773 31 C 8.913465 9.327049 10.736867 9.001211 7.714118 32 H 1.094479 2.814511 2.631267 2.150601 2.107808 33 H 2.798900 1.093101 3.463175 4.146778 2.577593 34 H 2.761541 1.089995 2.830887 4.230411 3.119040 35 H 2.164246 4.180701 3.539689 1.090966 2.741553 36 H 2.170735 4.235522 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718578 38 H 3.219490 2.408448 2.729441 3.778565 3.744707 39 H 3.756995 3.870883 2.129760 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615287 6.464017 41 H 5.625596 5.710283 3.426299 5.386965 7.024527 42 H 5.083808 2.871086 3.914100 6.384884 5.612511 43 H 4.945661 5.448412 7.188402 5.796432 3.496689 44 H 6.481182 4.457258 5.009810 7.274110 6.979346 45 H 6.352994 6.869326 8.599096 6.911046 4.857623 46 H 4.562613 5.229587 6.210466 4.602925 3.710312 47 H 8.297157 8.727874 10.419679 8.651825 6.871309 48 H 7.041760 7.527690 8.575434 6.965443 6.134916 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736465 4.287123 6.820665 4.493855 4.968098 22 C 6.653914 7.288709 1.372863 8.006423 8.554767 23 C 2.367640 2.385427 8.642904 1.386590 1.385696 24 C 7.912109 7.791932 1.469603 9.262373 9.160179 25 C 4.871486 4.318851 7.248286 5.537525 5.044194 26 C 9.122894 9.148617 2.509624 10.487854 10.513865 27 C 8.113231 7.573751 2.480287 9.413076 8.944098 28 C 10.318460 10.142669 3.778293 11.675630 11.520570 29 C 9.433840 8.741778 3.759709 10.716436 10.101467 30 C 10.463308 9.965837 4.270440 11.784953 11.338934 31 C 11.808578 11.183248 5.698990 13.115597 12.546374 32 H 2.737040 3.851304 4.306125 3.966277 4.817534 33 H 4.135216 4.487856 3.620954 5.466217 5.743501 34 H 2.891720 4.126247 4.777532 4.168836 5.120371 35 H 4.553601 3.838181 4.086082 5.572324 4.988966 36 H 3.356485 2.997683 5.341058 4.137359 3.839468 37 H 4.534308 4.626661 4.294591 5.495210 5.570968 38 H 4.016369 2.898824 4.923688 5.070987 4.218224 39 H 3.351364 1.084183 6.602953 3.866716 2.148679 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665855 4.780480 7.093599 4.351198 5.340941 43 H 7.572330 8.327943 2.219236 8.914218 9.580804 44 H 5.757941 4.867448 7.953631 6.318811 5.497739 45 H 9.245001 9.539562 2.743364 10.613030 10.879453 46 H 7.351413 6.615003 2.666937 8.605754 7.973221 47 H 11.249317 11.172298 4.654272 12.615548 12.549171 48 H 9.774641 8.825240 4.627522 11.002009 10.151109 21 22 23 24 25 21 C 0.000000 22 C 6.867307 0.000000 23 C 5.036205 8.844037 0.000000 24 C 7.816090 2.537486 9.796364 0.000000 25 C 2.088504 7.657094 5.589248 7.943985 0.000000 26 C 8.863009 3.026007 11.097035 1.402629 9.064680 27 C 7.977628 3.773733 9.755376 1.402182 7.751365 28 C 9.901487 4.408750 12.200883 2.424060 9.890119 29 C 9.114577 4.955441 10.989127 2.424702 8.696984 30 C 10.019973 5.215679 12.157197 2.801044 9.726772 31 C 11.246977 6.620592 13.427234 4.229614 10.804076 32 H 4.930567 4.211797 4.837608 5.685544 6.023351 33 H 3.203506 3.816090 6.126254 4.646945 3.869984 34 H 2.644976 4.592439 5.110266 6.042215 4.134003 35 H 6.390868 4.862541 5.727410 4.886722 6.512241 36 H 6.128958 5.779473 4.315680 6.388862 6.559180 37 H 6.991042 4.636392 5.931115 5.351711 7.578698 38 H 3.677386 5.656738 5.119681 5.614995 3.141403 39 H 4.677424 7.270705 3.372761 7.413558 4.267016 40 H 5.003092 8.507863 2.161972 9.978241 6.284218 41 H 5.755404 9.427338 2.144303 9.832593 5.512388 42 H 1.081213 6.934011 5.131897 8.204509 3.148262 43 H 7.602776 1.080661 9.815385 2.947050 8.461788 44 H 3.134150 8.477142 6.176368 8.508765 1.081417 45 H 9.016567 2.729467 11.340665 2.164276 9.444999 46 H 7.369906 4.037326 8.850027 2.145964 7.037136 47 H 10.756199 5.069345 13.191297 3.407429 10.805132 48 H 9.440374 5.897365 11.142520 3.408303 8.796450 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805130 6.137528 8.072394 7.516125 8.388234 33 H 5.724707 4.959280 6.826956 6.197014 7.035137 34 H 7.067247 6.504720 8.287801 7.812318 8.621891 35 H 6.224154 4.673001 7.163256 5.859124 7.011348 36 H 7.682981 6.353518 8.740575 7.592803 8.705899 37 H 6.511235 5.540264 7.606944 6.790514 7.733310 38 H 6.937285 5.272678 7.792657 6.349012 7.540689 39 H 8.799829 7.016094 9.685931 8.091644 9.375341 40 H 11.144911 10.237301 12.381618 11.568085 12.580703 41 H 11.211651 9.485834 12.145380 10.565211 11.855810 42 H 9.183077 8.526924 10.301983 9.719839 10.551037 43 H 2.918820 4.319605 4.254084 5.319536 5.296681 44 H 9.628642 8.166262 10.342504 8.990665 10.053513 45 H 1.084976 3.403691 2.130489 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352652 3.259402 0.000000 34 H 9.983719 2.602145 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498500 4.713486 4.524662 1.776397 37 H 9.041610 2.475766 4.854599 4.871502 1.774394 38 H 8.708382 4.031755 2.590984 3.460236 3.479938 39 H 10.524015 4.309879 4.524475 4.584992 3.530556 40 H 13.938089 4.492685 6.144220 4.648777 6.444190 41 H 13.000189 5.796710 6.597035 6.121142 5.549537 42 H 11.824332 4.890375 3.588090 2.544639 6.823652 43 H 6.630908 5.145043 4.654727 5.372538 5.919681 44 H 11.034048 6.955117 4.763841 5.186171 7.107921 45 H 4.580171 6.837150 5.914291 7.076156 6.693382 46 H 4.596625 5.569420 4.485478 6.007455 3.808783 47 H 2.673788 8.950457 7.708598 9.122278 8.185030 48 H 2.674431 8.045491 6.697184 8.343872 6.072715 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942850 6.142398 6.049008 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500099 4.298667 42 H 6.392819 7.164344 4.507442 5.345865 4.639832 43 H 6.815960 5.598575 6.650145 8.331179 9.347670 44 H 7.242556 8.325090 3.665314 4.650118 7.100193 45 H 7.997269 6.729881 7.455294 9.302920 11.181098 46 H 5.517846 4.920962 4.374487 6.001161 9.482353 47 H 9.728460 8.524125 8.818541 10.742189 13.283589 48 H 7.835665 7.198943 6.444971 8.069158 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472521 7.597195 0.000000 44 H 5.775704 4.165363 9.283991 0.000000 45 H 11.649122 9.214006 2.255998 10.091499 0.000000 46 H 8.468166 7.982892 4.790302 7.427006 4.295989 47 H 13.195824 11.109403 4.703399 11.264538 2.453584 48 H 10.510211 10.134715 6.341539 8.971695 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338107234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000452 -0.000002511 -0.000002005 2 9 0.000000338 -0.000001992 -0.000000347 3 9 -0.000000276 0.000001262 0.000000411 4 8 -0.000000353 0.000001082 0.000000402 5 7 -0.000000152 -0.000000870 0.000002849 6 7 0.000000155 -0.000000361 -0.000001405 7 7 0.000000226 0.000000311 0.000003395 8 7 0.000000179 -0.000000777 0.000004945 9 7 -0.000000375 0.000002084 -0.000000728 10 6 0.000000138 0.000000058 0.000000357 11 6 0.000000161 -0.000000525 -0.000001317 12 6 0.000000164 -0.000000981 0.000001196 13 6 -0.000000207 0.000000389 -0.000000049 14 6 -0.000000126 0.000000866 -0.000002543 15 6 0.000000137 -0.000000898 -0.000001292 16 6 0.000000023 -0.000000736 0.000000033 17 6 -0.000000292 0.000001763 0.000000679 18 6 -0.000000022 -0.000000810 -0.000001480 19 6 0.000000251 -0.000000367 0.000000176 20 6 -0.000000494 0.000002040 0.000000660 21 6 0.000000267 -0.000001620 0.000003404 22 6 0.000000744 -0.000002695 -0.000001691 23 6 -0.000000176 0.000001031 0.000000203 24 6 0.000000213 -0.000000381 -0.000001350 25 6 -0.000000619 0.000000096 0.000004781 26 6 0.000000442 -0.000001181 -0.000001559 27 6 -0.000000175 0.000001057 -0.000001121 28 6 0.000000126 -0.000000631 -0.000001347 29 6 -0.000000308 0.000001665 -0.000000662 30 6 -0.000000126 0.000000920 -0.000001129 31 6 -0.000000350 0.000001466 -0.000000796 32 1 0.000000365 -0.000001187 -0.000001785 33 1 0.000000177 -0.000001244 0.000001310 34 1 0.000000399 -0.000002141 0.000000875 35 1 -0.000000281 0.000001799 -0.000002119 36 1 -0.000000165 0.000001401 -0.000002362 37 1 -0.000000040 0.000000647 -0.000003537 38 1 -0.000000297 0.000001462 0.000001585 39 1 -0.000000460 0.000002580 0.000000802 40 1 0.000000227 -0.000001248 -0.000000194 41 1 -0.000000673 0.000003128 0.000000841 42 1 0.000000382 -0.000002522 0.000003198 43 1 0.000000778 -0.000003396 -0.000002012 44 1 -0.000000346 0.000001038 0.000005453 45 1 0.000000497 -0.000002311 -0.000001974 46 1 -0.000000267 0.000001636 -0.000000661 47 1 0.000000293 -0.000001175 -0.000001674 48 1 -0.000000552 0.000002778 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001494 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 0.000000066 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -6.37D-12 DEPred=-1.43D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.43D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00107 0.00245 0.00279 0.00368 0.00539 Eigenvalues --- 0.00618 0.00992 0.01279 0.01469 0.01512 Eigenvalues --- 0.01802 0.01891 0.01962 0.02062 0.02073 Eigenvalues --- 0.02135 0.02142 0.02162 0.02175 0.02182 Eigenvalues --- 0.02185 0.02203 0.02211 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02294 0.02474 Eigenvalues --- 0.02505 0.02520 0.02921 0.03874 0.04217 Eigenvalues --- 0.04830 0.04934 0.05526 0.05616 0.05696 Eigenvalues --- 0.05788 0.05877 0.06489 0.06694 0.06959 Eigenvalues --- 0.07442 0.08158 0.08603 0.09332 0.12530 Eigenvalues --- 0.14715 0.15221 0.15634 0.15960 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16041 0.16107 0.16168 0.16952 0.17358 Eigenvalues --- 0.17887 0.18925 0.20025 0.22022 0.22226 Eigenvalues --- 0.22751 0.22906 0.23423 0.23869 0.24244 Eigenvalues --- 0.24308 0.24647 0.24832 0.24940 0.25030 Eigenvalues --- 0.25089 0.25618 0.25867 0.26379 0.27346 Eigenvalues --- 0.27667 0.28759 0.29089 0.30382 0.30471 Eigenvalues --- 0.32119 0.33021 0.34218 0.34455 0.34481 Eigenvalues --- 0.34526 0.34633 0.34822 0.35069 0.35346 Eigenvalues --- 0.35403 0.35421 0.35434 0.35501 0.35530 Eigenvalues --- 0.35560 0.35632 0.35797 0.35899 0.36032 Eigenvalues --- 0.36924 0.41272 0.41733 0.42460 0.42843 Eigenvalues --- 0.42928 0.44675 0.45148 0.45650 0.46415 Eigenvalues --- 0.46756 0.47212 0.47612 0.47648 0.47917 Eigenvalues --- 0.48857 0.49383 0.49467 0.50715 0.52147 Eigenvalues --- 0.53384 0.54549 0.56325 0.57055 0.61965 Eigenvalues --- 0.64151 0.66929 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.00858661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06835082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 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A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00245 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 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0.00001 0.00001 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000046 0.000004 NO Predicted change in Energy=-2.266850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704284 2.570922 2 9 0 -3.564821 -1.109975 1.739315 3 9 0 -6.999551 -1.094727 -1.432813 4 8 0 -0.861948 0.278061 -1.256853 5 7 0 -2.124833 2.034350 0.723229 6 7 0 1.547883 -1.024378 0.235684 7 7 0 -1.821424 2.733845 -0.390130 8 7 0 -3.503557 3.733395 0.726713 9 7 0 8.642971 0.946360 -1.673442 10 6 0 -1.552119 -0.212994 -0.137301 11 6 0 -0.886020 -1.565477 0.263595 12 6 0 -1.425656 0.802116 1.021568 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803085 -2.517109 -0.931029 15 6 0 0.477277 -1.386077 0.874179 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505739 -0.250991 -1.770247 18 6 0 2.648435 -0.970089 1.060241 19 6 0 -5.297762 -1.109805 0.177563 20 6 0 -4.837586 -0.460830 -2.112654 21 6 0 -3.129639 2.640729 1.372353 22 6 0 2.400715 -1.306951 2.367877 23 6 0 -5.712831 -0.887143 -1.126573 24 6 0 3.943317 -0.567492 0.493733 25 6 0 -2.678052 3.740844 -0.344524 26 6 0 5.121889 -0.592248 1.253813 27 6 0 4.010134 -0.145496 -0.841770 28 6 0 6.330833 -0.203719 0.702305 29 6 0 5.214308 0.244678 -1.404724 30 6 0 6.383947 0.218553 -0.633787 31 6 0 7.629337 0.619727 -1.207265 32 1 0 -1.530003 -2.010454 1.028557 33 1 0 -0.367218 1.031185 1.170258 34 1 0 -1.840319 0.404096 1.947702 35 1 0 -0.145414 -2.104232 -1.697324 36 1 0 -1.793420 -2.677841 -1.364705 37 1 0 -0.405314 -3.484081 -0.612454 38 1 0 -1.056709 1.232901 -1.319142 39 1 0 -2.797719 0.074424 -2.524081 40 1 0 -5.986096 -1.444425 0.944390 41 1 0 -5.196001 -0.299731 -3.123037 42 1 0 -3.543978 2.261830 2.296356 43 1 0 3.083541 -1.339310 3.204854 44 1 0 -2.698153 4.503503 -1.110949 45 1 0 5.101931 -0.923736 2.286717 46 1 0 3.099311 -0.127525 -1.429609 47 1 0 7.236913 -0.227470 1.298210 48 1 0 5.255664 0.571103 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601772 4.267222 6.291715 0.000000 5 N 5.064539 3.604549 6.180819 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119502 4.804410 7 N 5.922100 4.727464 6.523661 2.775370 1.349415 8 N 7.145113 4.948469 6.340055 4.780373 2.188069 9 N 9.346512 12.841558 15.776959 9.537487 11.084826 10 C 3.853959 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092120 6.361970 2.389765 3.834668 12 C 3.662121 2.957580 6.378896 2.404912 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091204 6.377394 2.814712 5.019897 15 C 1.747558 4.142855 7.830074 3.017313 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744649 3.653369 18 C 2.535651 6.251821 9.965666 4.387436 5.650161 19 C 6.530191 2.332842 2.342995 4.864171 4.500104 20 C 7.395310 4.108404 2.353318 4.133285 4.650503 21 C 5.946309 3.793656 6.066202 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127953 5.860865 23 C 7.489516 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630065 11.123665 5.183636 6.606413 25 C 7.063503 5.353427 6.575901 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547304 7.726287 27 C 4.971126 8.060531 11.066324 4.908042 6.696175 28 C 6.074675 9.991029 13.529663 7.470376 8.746867 29 C 6.288425 9.423012 12.287113 6.078146 7.848190 30 C 6.761767 10.313806 13.471495 7.272878 8.805564 31 C 8.186359 11.703990 14.730737 8.498301 10.043495 32 H 2.768740 2.335920 6.067360 3.302529 4.099693 33 H 3.269605 3.890122 7.435275 2.588981 2.072531 34 H 3.396705 2.304288 6.347600 3.352949 2.058642 35 H 4.379228 4.948877 6.933128 2.526412 5.187006 36 H 4.785420 3.902692 5.441938 3.101069 5.164692 37 H 3.825404 4.598878 7.061583 3.844148 5.932442 38 H 5.198057 4.597157 6.383428 0.976490 2.440182 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933468 2.570280 2.607772 5.836893 5.201936 41 H 8.350779 5.192275 2.596473 4.753999 5.447364 42 H 5.850987 3.417572 6.092139 4.873799 2.130833 43 H 2.446576 6.811836 11.101194 6.171677 6.683352 44 H 7.998426 6.355018 7.067235 4.609480 3.128838 45 H 4.431604 8.686018 12.661359 7.040529 7.963722 46 H 4.900506 7.444323 10.145073 3.985714 6.049801 47 H 6.774615 10.846697 14.521967 8.507377 9.648249 48 H 7.112147 9.903582 12.408733 6.237571 8.161447 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693248 12.691196 0.000000 10 C 3.226061 2.969900 4.486492 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424065 1.545775 13 C 4.665946 3.410361 4.382624 11.816238 1.533407 14 C 3.019357 5.376068 7.007814 10.088348 2.549510 15 C 1.297959 4.884287 6.486739 8.866183 2.552972 16 C 5.516727 4.293472 4.650957 12.916638 2.574844 17 C 5.491901 3.694710 4.702142 12.207956 2.546485 18 C 1.376248 5.983506 7.751194 6.861506 4.433053 19 C 6.846424 5.213525 5.193969 14.212602 3.864356 20 C 6.826894 4.719138 5.237667 13.560918 3.841579 21 C 6.050143 2.196917 1.323096 12.277708 3.593238 22 C 2.313746 6.462282 7.934666 7.770163 4.805992 23 C 7.388676 5.366279 5.446552 14.482744 4.329510 24 C 2.452232 6.701662 8.602780 5.392138 5.542896 25 C 6.395506 1.322852 1.352428 11.736300 4.116248 26 C 3.741236 7.872423 9.663712 4.830544 6.827988 27 C 2.827723 6.519329 8.600086 4.831875 5.607093 28 C 4.875227 8.733956 10.593238 3.508965 7.927545 29 C 4.212376 7.531724 9.628880 3.510029 6.899301 30 C 5.068370 8.585696 10.581484 2.591095 7.963284 31 C 6.462915 9.718750 11.720773 1.162525 9.281023 32 H 3.327818 4.960441 6.080939 10.933113 2.142563 33 H 2.960807 2.729208 4.163567 9.448669 2.159093 34 H 4.056039 3.300537 3.916810 11.104328 2.193421 35 H 2.787446 5.284388 7.157581 9.302816 2.826530 36 H 4.057030 5.498811 6.957193 11.052077 2.764094 37 H 3.253376 6.381018 7.967712 10.130448 3.498706 38 H 3.781096 1.923716 4.052784 9.710378 1.932044 39 H 5.263831 3.546748 4.945092 11.505358 2.707553 40 H 7.578888 6.048420 5.746321 15.052525 4.727222 41 H 7.568757 5.297087 5.826753 13.970369 4.711689 42 H 6.400983 3.226019 2.151955 12.884545 4.001868 43 H 3.357589 7.319370 8.675446 7.741404 5.824769 44 H 7.099275 2.102362 2.149127 11.899192 4.950428 45 H 4.104647 8.275038 9.908425 5.631970 7.117401 46 H 2.446318 5.786327 7.946967 5.651978 4.828371 47 H 5.842011 9.678499 11.461795 3.490787 8.905503 48 H 4.841937 7.678435 9.835775 3.492843 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156646 3.097833 1.395018 3.819913 4.485910 17 C 3.567536 3.637308 1.396233 3.625454 4.913840 18 C 3.671718 4.443020 5.903105 4.274508 2.218466 19 C 4.436045 4.400113 2.450218 4.838554 5.823459 20 C 4.741484 4.802046 2.440923 4.679927 6.166443 21 C 4.894420 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571851 6.186973 4.755165 2.436598 23 C 5.068610 5.084091 2.796205 5.176933 6.524522 24 C 4.936744 5.565995 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212111 6.559075 6.142203 26 C 6.166254 6.698398 8.332608 6.601814 4.727230 27 C 5.216369 5.823900 7.054958 5.366525 4.118810 28 C 7.357298 7.827947 9.436253 7.675438 5.974247 29 C 6.578294 7.091315 8.324559 6.637836 5.503837 30 C 7.539263 8.004414 9.437792 7.695819 6.303773 31 C 8.913465 9.327050 10.736867 9.001210 7.714118 32 H 1.094479 2.814514 2.631268 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146779 2.577594 34 H 2.761543 1.089995 2.830887 4.230412 3.119042 35 H 2.164245 4.180700 3.539687 1.090966 2.741554 36 H 2.170735 4.235523 2.694640 1.093011 3.440541 37 H 2.163234 4.699214 4.009654 1.093044 2.718578 38 H 3.219490 2.408448 2.729442 3.778563 3.744706 39 H 3.756994 3.870881 2.129760 3.637640 4.940327 40 H 5.146737 5.084341 3.426255 5.615287 6.464018 41 H 5.625596 5.710283 3.426299 5.386964 7.024526 42 H 5.083812 2.871087 3.914101 6.384887 5.612514 43 H 4.945662 5.448421 7.188406 5.796430 3.496690 44 H 6.481183 4.457258 5.009814 7.274109 6.979345 45 H 6.352984 6.869392 8.599116 6.911001 4.857617 46 H 4.562621 5.229515 6.210440 4.602976 3.710317 47 H 8.297152 8.727925 10.419696 8.651793 6.871306 48 H 7.041766 7.527638 8.575416 6.965479 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287123 6.820672 4.493860 4.968100 22 C 6.653919 7.288712 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871490 4.318853 7.248291 5.537530 5.044197 26 C 9.122906 9.148626 2.509623 10.487864 10.513872 27 C 8.113221 7.573740 2.480287 9.413068 8.944088 28 C 10.318471 10.142677 3.778293 11.675640 11.520576 29 C 9.433831 8.741768 3.759709 10.716429 10.101459 30 C 10.463310 9.965837 4.270439 11.784954 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546374 32 H 2.737041 3.851304 4.306125 3.966278 4.817535 33 H 4.135217 4.487856 3.620962 5.466217 5.743501 34 H 2.891720 4.126246 4.777540 4.168836 5.120370 35 H 4.553599 3.838177 4.086079 5.572322 4.988963 36 H 3.356485 2.997682 5.341055 4.137359 3.839467 37 H 4.534310 4.626661 4.294584 5.495212 5.570967 38 H 4.016370 2.898823 4.923690 5.070988 4.218224 39 H 3.351364 1.084183 6.602952 3.866716 2.148679 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665860 4.780480 7.093608 4.351202 5.340942 43 H 7.572336 8.327945 2.219235 8.914224 9.580807 44 H 5.757947 4.867451 7.953634 6.318818 5.497744 45 H 9.245020 9.539576 2.743361 10.613046 10.879464 46 H 7.351392 6.614980 2.666938 8.605737 7.973203 47 H 11.249334 11.172312 4.654271 12.615563 12.549182 48 H 9.774625 8.825223 4.627522 11.001996 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036208 8.844041 0.000000 24 C 7.816096 2.537485 9.796365 0.000000 25 C 2.088504 7.657103 5.589253 7.943989 0.000000 26 C 8.863064 3.026008 11.097043 1.402628 9.064736 27 C 7.977578 3.773730 9.755367 1.402182 7.751304 28 C 9.901535 4.408750 12.200890 2.424060 9.890169 29 C 9.114530 4.955438 10.989120 2.424701 8.696927 30 C 10.019974 5.215677 12.157198 2.801044 9.726769 31 C 11.246976 6.620590 13.427235 4.229613 10.804072 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816101 6.126254 4.646952 3.869983 34 H 2.644976 4.592450 5.110266 6.042222 4.134003 35 H 6.390866 4.862539 5.727408 4.886719 6.512237 36 H 6.128960 5.779471 4.315679 6.388859 6.559181 37 H 6.991045 4.636386 5.931116 5.351704 7.578698 38 H 3.677386 5.656743 5.119682 5.614997 3.141402 39 H 4.677423 7.270706 3.372761 7.413557 4.267016 40 H 5.003097 8.507868 2.161972 9.978243 6.284224 41 H 5.755405 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934025 5.131900 8.204517 3.148262 43 H 7.602788 1.080661 9.815390 2.947049 8.461796 44 H 3.134150 8.477150 6.176374 8.508767 1.081417 45 H 9.016663 2.729469 11.340677 2.164275 9.445097 46 H 7.369806 4.037323 8.850011 2.145964 7.037017 47 H 10.756276 5.069346 13.191308 3.407429 10.805213 48 H 9.440292 5.897362 11.142507 3.408302 8.796349 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724755 4.959239 6.826995 6.196980 7.035140 34 H 7.067285 6.504691 8.287834 7.812293 8.621895 35 H 6.224129 4.673028 7.163236 5.859147 7.011348 36 H 7.682958 6.353539 8.740555 7.592823 8.705899 37 H 6.511192 5.540299 7.606908 6.790544 7.733306 38 H 6.937315 5.272643 7.792683 6.348981 7.540689 39 H 8.799837 7.016081 9.685938 8.091633 9.375339 40 H 11.144922 10.237294 12.381628 11.568079 12.580704 41 H 11.211656 9.485825 12.145385 10.565203 11.855808 42 H 9.183132 8.526879 10.302031 9.719798 10.551039 43 H 2.918823 4.319599 4.254084 5.319530 5.296677 44 H 9.628699 8.166197 10.342554 8.990602 10.053509 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352653 3.259404 0.000000 34 H 9.983722 2.602149 1.779799 0.000000 35 H 8.252688 3.058808 4.254769 4.738209 0.000000 36 H 9.984343 2.498499 4.713487 4.524663 1.776397 37 H 9.041607 2.475766 4.854600 4.871505 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479934 39 H 10.524014 4.309879 4.524474 4.584991 3.530551 40 H 13.938090 4.492687 6.144221 4.648778 6.444189 41 H 13.000188 5.796710 6.597035 6.121141 5.549533 42 H 11.824333 4.890381 3.588090 2.544640 6.823652 43 H 6.630904 5.145045 4.654736 5.372550 5.919679 44 H 11.034041 6.955121 4.763839 5.186170 7.107917 45 H 4.580172 6.837139 5.914371 7.076221 6.693338 46 H 4.596625 5.569430 4.485392 6.007395 3.808842 47 H 2.673788 8.950450 7.708657 9.122327 8.184999 48 H 2.674431 8.045499 6.697124 8.343827 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813901 0.000000 39 H 3.150829 4.694771 2.413517 0.000000 40 H 4.942850 6.142401 6.049009 4.950044 0.000000 41 H 4.508291 6.276447 4.768305 2.500099 4.298667 42 H 6.392822 7.164348 4.507442 5.345864 4.639836 43 H 6.815958 5.598571 6.650149 8.331180 9.347676 44 H 7.242557 8.325089 3.665313 4.650119 7.100200 45 H 7.997226 6.729807 7.455344 9.302933 11.181113 46 H 5.517893 4.921037 4.374410 6.001135 9.482337 47 H 9.728430 8.524071 8.818582 10.742201 13.283604 48 H 7.835701 7.198997 6.444916 8.069139 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597210 0.000000 44 H 5.775708 4.165363 9.283998 0.000000 45 H 11.649130 9.214102 2.256009 10.091599 0.000000 46 H 8.468150 7.982802 4.790294 7.426881 4.295988 47 H 13.195833 11.109479 4.703401 11.264621 2.453586 48 H 10.510198 10.134640 6.341531 8.971584 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335315888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2404 709. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000575 -0.000002971 -0.000002023 2 9 0.000000418 -0.000001982 -0.000000463 3 9 -0.000000224 0.000001258 0.000000427 4 8 -0.000000167 0.000001247 0.000000466 5 7 0.000000051 -0.000000974 0.000002801 6 7 0.000000273 -0.000000188 -0.000001475 7 7 -0.000000103 0.000000216 0.000003135 8 7 -0.000000227 -0.000001025 0.000004709 9 7 -0.000000313 0.000002094 -0.000000759 10 6 0.000000017 0.000000070 0.000000224 11 6 0.000000015 -0.000000267 -0.000001271 12 6 0.000000176 -0.000001157 0.000001253 13 6 -0.000000165 0.000000403 0.000000073 14 6 -0.000000053 0.000000839 -0.000002543 15 6 0.000000193 -0.000000886 -0.000001206 16 6 -0.000000011 -0.000000720 0.000000217 17 6 -0.000000371 0.000001734 0.000000559 18 6 0.000000058 -0.000001288 -0.000001611 19 6 0.000000304 -0.000000397 0.000000220 20 6 -0.000000480 0.000002067 0.000000656 21 6 0.000000289 -0.000001448 0.000003615 22 6 0.000000569 -0.000002240 -0.000001669 23 6 -0.000000278 0.000001046 0.000000110 24 6 0.000000213 -0.000000383 -0.000001263 25 6 -0.000000124 0.000000391 0.000004999 26 6 0.000000360 -0.000001205 -0.000001526 27 6 -0.000000205 0.000001062 -0.000001099 28 6 0.000000143 -0.000000585 -0.000001253 29 6 -0.000000316 0.000001631 -0.000000783 30 6 -0.000000079 0.000000941 -0.000001163 31 6 -0.000000440 0.000001439 -0.000000747 32 1 0.000000326 -0.000001122 -0.000001741 33 1 0.000000213 -0.000001294 0.000001285 34 1 0.000000398 -0.000002182 0.000000888 35 1 -0.000000288 0.000001790 -0.000002105 36 1 -0.000000170 0.000001414 -0.000002347 37 1 -0.000000051 0.000000646 -0.000003508 38 1 -0.000000323 0.000001446 0.000001620 39 1 -0.000000511 0.000002566 0.000000794 40 1 0.000000202 -0.000001249 -0.000000200 41 1 -0.000000670 0.000003132 0.000000843 42 1 0.000000422 -0.000002548 0.000003207 43 1 0.000000718 -0.000003295 -0.000001993 44 1 -0.000000359 0.000001040 0.000005443 45 1 0.000000514 -0.000002261 -0.000002015 46 1 -0.000000262 0.000001589 -0.000000679 47 1 0.000000293 -0.000001151 -0.000001664 48 1 -0.000000549 0.000002755 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001492 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 0.000000058 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 3.32D-11 DEPred=-2.27D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.59D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00088 0.00195 0.00287 0.00368 0.00545 Eigenvalues --- 0.00613 0.00995 0.01278 0.01463 0.01511 Eigenvalues --- 0.01803 0.01905 0.01966 0.02063 0.02073 Eigenvalues --- 0.02135 0.02142 0.02169 0.02175 0.02182 Eigenvalues --- 0.02186 0.02205 0.02211 0.02221 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02295 0.02476 Eigenvalues --- 0.02508 0.02521 0.02924 0.03909 0.04262 Eigenvalues --- 0.04845 0.04951 0.05528 0.05617 0.05702 Eigenvalues --- 0.05802 0.05889 0.06505 0.06722 0.06952 Eigenvalues --- 0.07464 0.08211 0.08601 0.09328 0.12536 Eigenvalues --- 0.14854 0.15256 0.15709 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16044 0.16107 0.16179 0.17000 0.17369 Eigenvalues --- 0.17869 0.18919 0.19926 0.22028 0.22298 Eigenvalues --- 0.22750 0.23048 0.23450 0.23880 0.24233 Eigenvalues --- 0.24383 0.24660 0.24871 0.24943 0.25031 Eigenvalues --- 0.25130 0.25606 0.25872 0.26499 0.27403 Eigenvalues --- 0.27825 0.28734 0.29140 0.30378 0.30610 Eigenvalues --- 0.32152 0.33027 0.34200 0.34458 0.34486 Eigenvalues --- 0.34525 0.34630 0.34820 0.35066 0.35382 Eigenvalues --- 0.35403 0.35419 0.35459 0.35515 0.35534 Eigenvalues --- 0.35556 0.35629 0.35807 0.35936 0.36031 Eigenvalues --- 0.36896 0.41308 0.41748 0.42467 0.42886 Eigenvalues --- 0.42960 0.44896 0.45182 0.45667 0.46409 Eigenvalues --- 0.46757 0.47304 0.47634 0.47651 0.48029 Eigenvalues --- 0.48872 0.49355 0.49576 0.50993 0.52150 Eigenvalues --- 0.53400 0.54640 0.56300 0.57118 0.62138 Eigenvalues --- 0.64119 0.67054 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.67035214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58431 0.41569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 -0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 -0.00000 0.00000 -0.00000 2.00060 A46 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 -0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 0.00000 -0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 -0.00000 2.07305 A66 2.00245 0.00000 -0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 A73 2.07301 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.198878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704292 2.570916 2 9 0 -3.564819 -1.109981 1.739312 3 9 0 -6.999552 -1.094720 -1.432814 4 8 0 -0.861948 0.278065 -1.256853 5 7 0 -2.124832 2.034347 0.723237 6 7 0 1.547883 -1.024379 0.235680 7 7 0 -1.821425 2.733846 -0.390121 8 7 0 -3.503555 3.733392 0.726728 9 7 0 8.642973 0.946356 -1.673443 10 6 0 -1.552119 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263590 12 6 0 -1.425655 0.802112 1.021571 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803086 -2.517108 -0.931036 15 6 0 0.477277 -1.386081 0.874174 16 6 0 -3.962272 -0.887626 0.467558 17 6 0 -3.505740 -0.250984 -1.770247 18 6 0 2.648435 -0.970090 1.060239 19 6 0 -5.297761 -1.109804 0.177561 20 6 0 -4.837587 -0.460821 -2.112654 21 6 0 -3.129637 2.640725 1.372364 22 6 0 2.400714 -1.306954 2.367873 23 6 0 -5.712832 -0.887137 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678052 3.740845 -0.344509 26 6 0 5.121882 -0.592211 1.253824 27 6 0 4.010141 -0.145532 -0.841783 28 6 0 6.330827 -0.203683 0.702316 29 6 0 5.214315 0.244641 -1.404736 30 6 0 6.383948 0.218551 -0.633788 31 6 0 7.629339 0.619724 -1.207265 32 1 0 -1.530003 -2.010457 1.028551 33 1 0 -0.367218 1.031180 1.170261 34 1 0 -1.840318 0.404089 1.947703 35 1 0 -0.145413 -2.104230 -1.697330 36 1 0 -1.793421 -2.677835 -1.364715 37 1 0 -0.405318 -3.484081 -0.612464 38 1 0 -1.056709 1.232905 -1.319139 39 1 0 -2.797720 0.074433 -2.524080 40 1 0 -5.986096 -1.444428 0.944387 41 1 0 -5.196003 -0.299719 -3.123037 42 1 0 -3.543975 2.261823 2.296366 43 1 0 3.083539 -1.339316 3.204851 44 1 0 -2.698153 4.503507 -1.110932 45 1 0 5.101918 -0.923668 2.286738 46 1 0 3.099323 -0.127588 -1.429630 47 1 0 7.236901 -0.227405 1.298230 48 1 0 5.255677 0.571037 -2.438501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064537 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119502 4.804409 7 N 5.922099 4.727463 6.523659 2.775370 1.349415 8 N 7.145111 4.948469 6.340054 4.780374 2.188069 9 N 9.346512 12.841558 15.776961 9.537488 11.084828 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091202 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461138 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251819 9.965666 4.387435 5.650158 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793656 6.066202 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127951 5.860861 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123665 5.183635 6.606411 25 C 7.063502 5.353427 6.575900 4.015153 2.087647 26 C 4.700494 8.715651 12.425768 6.547297 7.726267 27 C 4.971127 8.060535 11.066328 4.908051 6.696197 28 C 6.074675 9.991024 13.529661 7.470370 8.746850 29 C 6.288426 9.423017 12.287117 6.078154 7.848210 30 C 6.761768 10.313805 13.471496 7.272878 8.805565 31 C 8.186359 11.703989 14.730738 8.498302 10.043498 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269603 3.890121 7.435275 2.588981 2.072531 34 H 3.396703 2.304287 6.347599 3.352949 2.058642 35 H 4.379226 4.948876 6.933131 2.526415 5.187009 36 H 4.785420 3.902691 5.441938 3.101067 5.164691 37 H 3.825404 4.598874 7.061582 3.844150 5.932442 38 H 5.198057 4.597157 6.383427 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852157 40 H 6.933467 2.570280 2.607771 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850984 3.417574 6.092141 4.873801 2.130833 43 H 2.446576 6.811833 11.101193 6.171676 6.683348 44 H 7.998425 6.355018 7.067234 4.609481 3.128838 45 H 4.431604 8.686008 12.661355 7.040518 7.963687 46 H 4.900507 7.444333 10.145080 3.985734 6.049843 47 H 6.774614 10.846689 14.521964 8.507367 9.648222 48 H 7.112148 9.903590 12.408739 6.237584 8.161481 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693252 12.691199 0.000000 10 C 3.226061 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424067 1.545775 13 C 4.665947 3.410360 4.382625 11.816238 1.533407 14 C 3.019357 5.376069 7.007815 10.088348 2.549511 15 C 1.297959 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293471 4.650957 12.916639 2.574844 17 C 5.491902 3.694709 4.702143 12.207957 2.546485 18 C 1.376248 5.983504 7.751191 6.861506 4.433052 19 C 6.846424 5.213523 5.193969 14.212603 3.864356 20 C 6.826895 4.719136 5.237667 13.560920 3.841579 21 C 6.050143 2.196917 1.323096 12.277710 3.593239 22 C 2.313746 6.462279 7.934661 7.770163 4.805990 23 C 7.388677 5.366277 5.446552 14.482745 4.329510 24 C 2.452232 6.701661 8.602778 5.392138 5.542895 25 C 6.395506 1.322852 1.352428 11.736304 4.116249 26 C 3.741237 7.872402 9.663687 4.830544 6.827981 27 C 2.827722 6.519353 8.600111 4.831875 5.607101 28 C 4.875228 8.733939 10.593216 3.508965 7.927539 29 C 4.212375 7.531747 9.628904 3.510028 6.899308 30 C 5.068370 8.585699 10.581486 2.591095 7.963284 31 C 6.462915 9.718753 11.720776 1.162525 9.281024 32 H 3.327818 4.960439 6.080938 10.933112 2.142563 33 H 2.960806 2.729209 4.163567 9.448671 2.159093 34 H 4.056038 3.300537 3.916810 11.104330 2.193421 35 H 2.787446 5.284391 7.157585 9.302815 2.826532 36 H 4.057030 5.498809 6.957193 11.052076 2.764093 37 H 3.253379 6.381019 7.967712 10.130450 3.498706 38 H 3.781097 1.923717 4.052785 9.710380 1.932044 39 H 5.263832 3.546747 4.945093 11.505359 2.707554 40 H 7.578888 6.048418 5.746321 15.052525 4.727222 41 H 7.568759 5.297086 5.826754 13.970371 4.711690 42 H 6.400982 3.226019 2.151955 12.884546 4.001869 43 H 3.357589 7.319367 8.675441 7.741405 5.824767 44 H 7.099276 2.102362 2.149127 11.899197 4.950428 45 H 4.104650 8.275001 9.908381 5.631970 7.117390 46 H 2.446315 5.786376 7.947016 5.651977 4.828387 47 H 5.842012 9.678471 11.461760 3.490787 8.905495 48 H 4.841935 7.678474 9.835818 3.492843 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443017 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571848 6.186971 4.755167 2.436598 23 C 5.068610 5.084091 2.796205 5.176934 6.524522 24 C 4.936744 5.565994 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166255 6.698382 8.332603 6.601824 4.727231 27 C 5.216368 5.823916 7.054964 5.366515 4.118810 28 C 7.357299 7.827935 9.436249 7.675447 5.974248 29 C 6.578293 7.091329 8.324564 6.637828 5.503836 30 C 7.539263 8.004415 9.437793 7.695820 6.303773 31 C 8.913465 9.327051 10.736868 9.001211 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539689 1.090966 2.741553 36 H 2.170735 4.235522 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718579 38 H 3.219490 2.408449 2.729442 3.778564 3.744706 39 H 3.756995 3.870882 2.129759 3.637642 4.940328 40 H 5.146737 5.084340 3.426255 5.615287 6.464018 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914103 6.384887 5.612513 43 H 4.945661 5.448418 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009813 7.274110 6.979345 45 H 6.352988 6.869365 8.599108 6.911020 4.857619 46 H 4.562619 5.229547 6.210452 4.602955 3.710316 47 H 8.297154 8.727905 10.419690 8.651806 6.871307 48 H 7.041764 7.527662 8.575425 6.965464 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287125 6.820669 4.493861 4.968101 22 C 6.653918 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791933 1.469603 9.262375 9.160180 25 C 4.871490 4.318854 7.248288 5.537530 5.044197 26 C 9.122902 9.148623 2.509623 10.487860 10.513870 27 C 8.113226 7.573746 2.480287 9.413072 8.944093 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433836 8.741774 3.759709 10.716433 10.101463 30 C 10.463310 9.965838 4.270439 11.784955 11.338935 31 C 11.808580 11.183249 5.698990 13.115598 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620959 5.466217 5.743501 34 H 2.891719 4.126245 4.777537 4.168835 5.120370 35 H 4.553601 3.838182 4.086079 5.572324 4.988967 36 H 3.356484 2.997682 5.341056 4.137359 3.839468 37 H 4.534308 4.626661 4.294589 5.495210 5.570968 38 H 4.016370 2.898823 4.923690 5.070988 4.218223 39 H 3.351364 1.084183 6.602952 3.866716 2.148679 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665861 4.780482 7.093604 4.351204 5.340944 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757946 4.867451 7.953632 6.318817 5.497743 45 H 9.245012 9.539571 2.743362 10.613040 10.879459 46 H 7.351402 6.614991 2.666938 8.605745 7.973212 47 H 11.249328 11.172307 4.654271 12.615557 12.549178 48 H 9.774633 8.825231 4.627522 11.002003 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036209 8.844040 0.000000 24 C 7.816094 2.537486 9.796365 0.000000 25 C 2.088504 7.657098 5.589252 7.943987 0.000000 26 C 8.863041 3.026007 11.097040 1.402629 9.064712 27 C 7.977600 3.773731 9.755372 1.402182 7.751331 28 C 9.901515 4.408750 12.200888 2.424060 9.890149 29 C 9.114551 4.955439 10.989124 2.424701 8.696952 30 C 10.019974 5.215677 12.157199 2.801044 9.726771 31 C 11.246977 6.620590 13.427236 4.229613 10.804075 32 H 4.930570 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646950 3.869983 34 H 2.644976 4.592446 5.110265 6.042221 4.134002 35 H 6.390869 4.862539 5.727411 4.886719 6.512241 36 H 6.128960 5.779472 4.315680 6.388860 6.559180 37 H 6.991044 4.636390 5.931115 5.351709 7.578699 38 H 3.677387 5.656741 5.119681 5.614997 3.141404 39 H 4.677425 7.270706 3.372761 7.413558 4.267017 40 H 5.003098 8.507866 2.161972 9.978243 6.284223 41 H 5.755406 9.427339 2.144303 9.832593 5.512391 42 H 1.081213 6.934018 5.131902 8.204514 3.148262 43 H 7.602782 1.080661 9.815388 2.947049 8.461792 44 H 3.134150 8.477145 6.176373 8.508766 1.081417 45 H 9.016622 2.729468 11.340672 2.164276 9.445055 46 H 7.369849 4.037325 8.850019 2.145964 7.037068 47 H 10.756244 5.069346 13.191304 3.407429 10.805179 48 H 9.440328 5.897363 11.142514 3.408302 8.796393 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072392 7.516128 8.388234 33 H 5.724736 4.959258 6.826980 6.196997 7.035141 34 H 7.067271 6.504705 8.287822 7.812306 8.621895 35 H 6.224138 4.673016 7.163243 5.859137 7.011347 36 H 7.682967 6.353530 8.740563 7.592815 8.705899 37 H 6.511212 5.540286 7.606925 6.790533 7.733310 38 H 6.937304 5.272659 7.792673 6.348996 7.540690 39 H 8.799834 7.016087 9.685936 8.091639 9.375341 40 H 11.144918 10.237298 12.381625 11.568083 12.580704 41 H 11.211655 9.485830 12.145384 10.565208 11.855810 42 H 9.183109 8.526899 10.302011 9.719817 10.551039 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628675 8.166225 10.342533 8.990630 10.053511 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352655 3.259402 0.000000 34 H 9.983723 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498500 4.713486 4.524661 1.776397 37 H 9.041610 2.475765 4.854600 4.871503 1.774394 38 H 8.708383 4.031755 2.590986 3.460236 3.479937 39 H 10.524016 4.309879 4.524474 4.584990 3.530556 40 H 13.938091 4.492687 6.144220 4.648777 6.444190 41 H 13.000190 5.796711 6.597035 6.121141 5.549538 42 H 11.824334 4.890380 3.588089 2.544640 6.823654 43 H 6.630905 5.145044 4.654732 5.372546 5.919679 44 H 11.034045 6.955120 4.763839 5.186170 7.107921 45 H 4.580171 6.837143 5.914338 7.076195 6.693355 46 H 4.596625 5.569426 4.485431 6.007422 3.808817 47 H 2.673788 8.950453 7.708634 9.122308 8.185011 48 H 2.674431 8.045496 6.697152 8.343848 6.072739 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150829 4.694772 2.413516 0.000000 40 H 4.942850 6.142397 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768305 2.500100 4.298667 42 H 6.392822 7.164347 4.507443 5.345866 4.639838 43 H 6.815959 5.598574 6.650148 8.331180 9.347674 44 H 7.242557 8.325090 3.665314 4.650119 7.100199 45 H 7.997244 6.729839 7.455324 9.302928 11.181107 46 H 5.517873 4.921008 4.374444 6.001147 9.482345 47 H 9.728442 8.524095 8.818566 10.742197 13.283598 48 H 7.835686 7.198976 6.444941 8.069148 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775708 4.165362 9.283994 0.000000 45 H 11.649127 9.214061 2.256003 10.091556 0.000000 46 H 8.468158 7.982841 4.790297 7.426934 4.295989 47 H 13.195830 11.109448 4.703399 11.264586 2.453585 48 H 10.510206 10.134673 6.341534 8.971632 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334914291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3449 3186. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000577 -0.000002741 -0.000001931 2 9 0.000000415 -0.000001999 -0.000000359 3 9 -0.000000234 0.000001265 0.000000412 4 8 -0.000000280 0.000001268 0.000000520 5 7 0.000000083 -0.000000946 0.000002752 6 7 0.000000164 -0.000000229 -0.000001405 7 7 -0.000000128 0.000000297 0.000003383 8 7 -0.000000014 -0.000000874 0.000004783 9 7 -0.000000285 0.000002097 -0.000000760 10 6 0.000000019 0.000000100 0.000000222 11 6 0.000000107 -0.000000352 -0.000001354 12 6 0.000000159 -0.000001110 0.000001244 13 6 -0.000000111 0.000000386 0.000000196 14 6 -0.000000096 0.000000926 -0.000002468 15 6 0.000000172 -0.000000937 -0.000001364 16 6 0.000000051 -0.000000676 0.000000020 17 6 -0.000000364 0.000001740 0.000000563 18 6 0.000000185 -0.000001087 -0.000001506 19 6 0.000000170 -0.000000389 0.000000090 20 6 -0.000000457 0.000002061 0.000000641 21 6 0.000000256 -0.000001595 0.000003537 22 6 0.000000568 -0.000002451 -0.000001765 23 6 -0.000000232 0.000001005 0.000000268 24 6 0.000000136 -0.000000401 -0.000001351 25 6 -0.000000252 0.000000283 0.000004718 26 6 0.000000365 -0.000001198 -0.000001577 27 6 -0.000000149 0.000001055 -0.000001001 28 6 0.000000194 -0.000000534 -0.000001550 29 6 -0.000000185 0.000001667 -0.000000661 30 6 -0.000000032 0.000000927 -0.000001104 31 6 -0.000000634 0.000001394 -0.000000682 32 1 0.000000293 -0.000001173 -0.000001741 33 1 0.000000203 -0.000001282 0.000001277 34 1 0.000000408 -0.000002171 0.000000903 35 1 -0.000000284 0.000001788 -0.000002118 36 1 -0.000000187 0.000001387 -0.000002374 37 1 -0.000000021 0.000000630 -0.000003527 38 1 -0.000000294 0.000001365 0.000001631 39 1 -0.000000515 0.000002571 0.000000773 40 1 0.000000233 -0.000001237 -0.000000200 41 1 -0.000000653 0.000003131 0.000000860 42 1 0.000000399 -0.000002587 0.000003247 43 1 0.000000726 -0.000003333 -0.000001991 44 1 -0.000000375 0.000001061 0.000005459 45 1 0.000000505 -0.000002312 -0.000001976 46 1 -0.000000301 0.000001628 -0.000000674 47 1 0.000000255 -0.000001189 -0.000001680 48 1 -0.000000561 0.000002773 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001492 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 0.000000038 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -5.00D-11 DEPred=-1.20D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 6.70D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00091 0.00261 0.00296 0.00368 0.00540 Eigenvalues --- 0.00606 0.00992 0.01275 0.01483 0.01511 Eigenvalues --- 0.01803 0.01895 0.01958 0.02062 0.02073 Eigenvalues --- 0.02135 0.02142 0.02164 0.02175 0.02182 Eigenvalues --- 0.02187 0.02204 0.02211 0.02221 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02295 0.02472 Eigenvalues --- 0.02507 0.02520 0.02925 0.03880 0.04236 Eigenvalues --- 0.04830 0.04930 0.05523 0.05615 0.05698 Eigenvalues --- 0.05814 0.05885 0.06511 0.06742 0.06955 Eigenvalues --- 0.07449 0.08162 0.08592 0.09328 0.12493 Eigenvalues --- 0.14787 0.15156 0.15665 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16044 0.16106 0.16165 0.16986 0.17401 Eigenvalues --- 0.17849 0.18914 0.20086 0.22014 0.22233 Eigenvalues --- 0.22743 0.22908 0.23440 0.23842 0.24232 Eigenvalues --- 0.24282 0.24649 0.24836 0.24947 0.25027 Eigenvalues --- 0.25112 0.25582 0.25864 0.26487 0.27389 Eigenvalues --- 0.27727 0.28708 0.29155 0.30344 0.30607 Eigenvalues --- 0.32115 0.33045 0.34073 0.34456 0.34482 Eigenvalues --- 0.34525 0.34588 0.34810 0.35050 0.35318 Eigenvalues --- 0.35400 0.35416 0.35441 0.35483 0.35534 Eigenvalues --- 0.35545 0.35624 0.35795 0.35906 0.36031 Eigenvalues --- 0.36615 0.41350 0.41756 0.42462 0.42878 Eigenvalues --- 0.42954 0.44829 0.45125 0.45688 0.46342 Eigenvalues --- 0.46738 0.47147 0.47611 0.47646 0.47899 Eigenvalues --- 0.48853 0.49211 0.49566 0.50715 0.52141 Eigenvalues --- 0.53376 0.54346 0.56354 0.56988 0.61792 Eigenvalues --- 0.64073 0.66596 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.56152659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43611 0.56389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.397652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704291 2.570919 2 9 0 -3.564819 -1.109978 1.739313 3 9 0 -6.999552 -1.094722 -1.432812 4 8 0 -0.861947 0.278061 -1.256853 5 7 0 -2.124831 2.034348 0.723232 6 7 0 1.547882 -1.024379 0.235681 7 7 0 -1.821422 2.733844 -0.390127 8 7 0 -3.503553 3.733394 0.726719 9 7 0 8.642970 0.946362 -1.673441 10 6 0 -1.552119 -0.212995 -0.137303 11 6 0 -0.886021 -1.565479 0.263593 12 6 0 -1.425655 0.802113 1.021569 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803087 -2.517111 -0.931032 15 6 0 0.477277 -1.386081 0.874176 16 6 0 -3.962271 -0.887625 0.467560 17 6 0 -3.505740 -0.250988 -1.770247 18 6 0 2.648435 -0.970090 1.060240 19 6 0 -5.297761 -1.109804 0.177563 20 6 0 -4.837587 -0.460825 -2.112654 21 6 0 -3.129636 2.640727 1.372357 22 6 0 2.400714 -1.306951 2.367875 23 6 0 -5.712832 -0.887139 -1.126573 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678048 3.740844 -0.344517 26 6 0 5.121885 -0.592231 1.253818 27 6 0 4.010136 -0.145511 -0.841776 28 6 0 6.330830 -0.203702 0.702310 29 6 0 5.214310 0.244663 -1.404729 30 6 0 6.383947 0.218554 -0.633787 31 6 0 7.629337 0.619728 -1.207264 32 1 0 -1.530004 -2.010455 1.028555 33 1 0 -0.367217 1.031180 1.170259 34 1 0 -1.840318 0.404092 1.947701 35 1 0 -0.145413 -2.104236 -1.697325 36 1 0 -1.793422 -2.677838 -1.364710 37 1 0 -0.405320 -3.484084 -0.612456 38 1 0 -1.056707 1.232902 -1.319142 39 1 0 -2.797720 0.074427 -2.524081 40 1 0 -5.986096 -1.444426 0.944389 41 1 0 -5.196003 -0.299724 -3.123037 42 1 0 -3.543975 2.261828 2.296360 43 1 0 3.083539 -1.339311 3.204853 44 1 0 -2.698149 4.503505 -1.110942 45 1 0 5.101924 -0.923706 2.286726 46 1 0 3.099316 -0.127552 -1.429618 47 1 0 7.236907 -0.227440 1.298219 48 1 0 5.255669 0.571076 -2.438488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601772 4.267222 6.291717 0.000000 5 N 5.064538 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709044 3.119501 4.804408 7 N 5.922099 4.727464 6.523661 2.775370 1.349415 8 N 7.145113 4.948469 6.340054 4.780374 2.188069 9 N 9.346512 12.841555 15.776959 9.537485 11.084823 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662120 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461138 17 C 6.249765 3.613636 3.610052 2.744651 3.653369 18 C 2.535651 6.251818 9.965665 4.387434 5.650158 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133287 4.650503 21 C 5.946308 3.793656 6.066202 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127950 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123665 5.183634 6.606409 25 C 7.063503 5.353428 6.575902 4.015153 2.087647 26 C 4.700494 8.715652 12.425768 6.547299 7.726275 27 C 4.971126 8.060531 11.066325 4.908044 6.696182 28 C 6.074675 9.991024 13.529662 7.470371 8.746856 29 C 6.288426 9.423012 12.287114 6.078148 7.848196 30 C 6.761767 10.313803 13.471495 7.272876 8.805561 31 C 8.186359 11.703987 14.730737 8.498299 10.043492 32 H 2.768739 2.335917 6.067360 3.302529 4.099691 33 H 3.269604 3.890120 7.435275 2.588981 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948876 6.933131 2.526415 5.187009 36 H 4.785420 3.902690 5.441938 3.101068 5.164690 37 H 3.825403 4.598873 7.061581 3.844150 5.932442 38 H 5.198057 4.597157 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322618 3.852157 40 H 6.933467 2.570280 2.607771 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754001 5.447364 42 H 5.850987 3.417574 6.092140 4.873801 2.130833 43 H 2.446576 6.811832 11.101193 6.171675 6.683347 44 H 7.998425 6.355019 7.067236 4.609480 3.128838 45 H 4.431604 8.686011 12.661356 7.040522 7.963704 46 H 4.900507 7.444325 10.145076 3.985721 6.049817 47 H 6.774614 10.846691 14.521965 8.507370 9.648234 48 H 7.112147 9.903584 12.408735 6.237575 8.161459 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956617 2.253000 0.000000 9 N 7.607158 10.693245 12.691192 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577096 2.425098 3.605136 10.424063 1.545775 13 C 4.665946 3.410361 4.382625 11.816237 1.533407 14 C 3.019358 5.376069 7.007815 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650957 12.916637 2.574844 17 C 5.491901 3.694710 4.702142 12.207955 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846423 5.213524 5.193969 14.212601 3.864356 20 C 6.826895 4.719137 5.237667 13.560918 3.841579 21 C 6.050142 2.196917 1.323096 12.277704 3.593239 22 C 2.313746 6.462278 7.934661 7.770162 4.805990 23 C 7.388677 5.366278 5.446552 14.482743 4.329510 24 C 2.452232 6.701658 8.602776 5.392137 5.542894 25 C 6.395504 1.322852 1.352428 11.736296 4.116248 26 C 3.741237 7.872410 9.663698 4.830544 6.827984 27 C 2.827723 6.519336 8.600094 4.831874 5.607095 28 C 4.875227 8.733945 10.593224 3.508965 7.927541 29 C 4.212376 7.531730 9.628886 3.510028 6.899303 30 C 5.068370 8.585693 10.581481 2.591095 7.963282 31 C 6.462915 9.718746 11.720770 1.162525 9.281022 32 H 3.327818 4.960439 6.080938 10.933113 2.142563 33 H 2.960805 2.729209 4.163567 9.448667 2.159093 34 H 4.056038 3.300537 3.916810 11.104327 2.193421 35 H 2.787446 5.284391 7.157585 9.302817 2.826532 36 H 4.057030 5.498809 6.957192 11.052078 2.764092 37 H 3.253380 6.381019 7.967711 10.130454 3.498705 38 H 3.781095 1.923716 4.052785 9.710375 1.932044 39 H 5.263832 3.546747 4.945092 11.505358 2.707554 40 H 7.578887 6.048419 5.746321 15.052524 4.727222 41 H 7.568758 5.297087 5.826753 13.970370 4.711690 42 H 6.400981 3.226019 2.151955 12.884542 4.001869 43 H 3.357589 7.319365 8.675440 7.741404 5.824767 44 H 7.099273 2.102362 2.149127 11.899188 4.950428 45 H 4.104648 8.275019 9.908403 5.631970 7.117395 46 H 2.446317 5.786345 7.946985 5.651977 4.828377 47 H 5.842011 9.678483 11.461775 3.490787 8.905498 48 H 4.841936 7.678448 9.835790 3.492842 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443017 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823458 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565992 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166254 6.698389 8.332605 6.601820 4.727231 27 C 5.216369 5.823905 7.054960 5.366523 4.118810 28 C 7.357298 7.827939 9.436250 7.675443 5.974248 29 C 6.578294 7.091319 8.324560 6.637835 5.503837 30 C 7.539263 8.004412 9.437791 7.695821 6.303773 31 C 8.913465 9.327048 10.736866 9.001212 7.714118 32 H 1.094479 2.814512 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539689 1.090966 2.741553 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744706 39 H 3.756995 3.870882 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426255 5.615286 6.464017 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914103 6.384887 5.612514 43 H 4.945661 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009814 7.274110 6.979344 45 H 6.352986 6.869378 8.599112 6.911010 4.857618 46 H 4.562621 5.229527 6.210445 4.602969 3.710317 47 H 8.297153 8.727914 10.419693 8.651800 6.871306 48 H 7.041766 7.527646 8.575419 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287124 6.820668 4.493860 4.968100 22 C 6.653918 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791932 1.469603 9.262374 9.160179 25 C 4.871491 4.318854 7.248287 5.537531 5.044198 26 C 9.122903 9.148624 2.509623 10.487861 10.513871 27 C 8.113222 7.573742 2.480287 9.413069 8.944090 28 C 10.318468 10.142676 3.778293 11.675637 11.520575 29 C 9.433832 8.741770 3.759709 10.716430 10.101461 30 C 10.463309 9.965837 4.270439 11.784953 11.338934 31 C 11.808578 11.183247 5.698989 13.115597 12.546374 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135216 4.487857 3.620959 5.466217 5.743501 34 H 2.891718 4.126245 4.777538 4.168834 5.120369 35 H 4.553601 3.838182 4.086078 5.572324 4.988967 36 H 3.356484 2.997682 5.341055 4.137358 3.839467 37 H 4.534307 4.626661 4.294589 5.495208 5.570967 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665861 4.780481 7.093604 4.351203 5.340943 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757947 4.867452 7.953630 6.318818 5.497744 45 H 9.245016 9.539573 2.743361 10.613042 10.879462 46 H 7.351395 6.614985 2.666938 8.605740 7.973207 47 H 11.249330 11.172309 4.654271 12.615559 12.549180 48 H 9.774628 8.825226 4.627522 11.001998 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816092 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589253 7.943984 0.000000 26 C 8.863051 3.026007 11.097041 1.402629 9.064722 27 C 7.977585 3.773731 9.755369 1.402182 7.751312 28 C 9.901522 4.408750 12.200888 2.424060 9.890155 29 C 9.114536 4.955439 10.989121 2.424701 8.696933 30 C 10.019970 5.215677 12.157197 2.801044 9.726765 31 C 11.246972 6.620589 13.427234 4.229613 10.804068 32 H 4.930570 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646949 3.869983 34 H 2.644976 4.592447 5.110264 6.042220 4.134002 35 H 6.390869 4.862538 5.727411 4.886719 6.512242 36 H 6.128959 5.779472 4.315679 6.388860 6.559180 37 H 6.991044 4.636390 5.931114 5.351711 7.578699 38 H 3.677387 5.656740 5.119683 5.614994 3.141403 39 H 4.677424 7.270706 3.372761 7.413557 4.267017 40 H 5.003098 8.507866 2.161972 9.978242 6.284225 41 H 5.755406 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934019 5.131900 8.204513 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461790 44 H 3.134150 8.477144 6.176374 8.508763 1.081417 45 H 9.016642 2.729469 11.340674 2.164275 9.445075 46 H 7.369822 4.037324 8.850014 2.145964 7.037036 47 H 10.756258 5.069346 13.191306 3.407429 10.805193 48 H 9.440304 5.897362 11.142510 3.408302 8.796364 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724744 4.959245 6.826986 6.196985 7.035137 34 H 7.067277 6.504695 8.287827 7.812297 8.621893 35 H 6.224133 4.673024 7.163239 5.859144 7.011348 36 H 7.682963 6.353536 8.740560 7.592821 8.705900 37 H 6.511205 5.540299 7.606920 6.790545 7.733313 38 H 6.937308 5.272647 7.792676 6.348984 7.540686 39 H 8.799836 7.016084 9.685937 8.091635 9.375340 40 H 11.144919 10.237295 12.381625 11.568080 12.580703 41 H 11.211656 9.485828 12.145385 10.565205 11.855809 42 H 9.183119 8.526885 10.302019 9.719803 10.551036 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628684 8.166204 10.342540 8.990609 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352651 3.259402 0.000000 34 H 9.983720 2.602146 1.779799 0.000000 35 H 8.252688 3.058808 4.254771 4.738209 0.000000 36 H 9.984343 2.498500 4.713486 4.524661 1.776397 37 H 9.041614 2.475765 4.854600 4.871502 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479938 39 H 10.524014 4.309880 4.524475 4.584990 3.530557 40 H 13.938089 4.492686 6.144220 4.648776 6.444190 41 H 13.000189 5.796711 6.597035 6.121140 5.549538 42 H 11.824329 4.890380 3.588089 2.544640 6.823654 43 H 6.630904 5.145045 4.654730 5.372546 5.919678 44 H 11.034037 6.955119 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914354 7.076208 6.693345 46 H 4.596624 5.569429 4.485407 6.007405 3.808833 47 H 2.673788 8.950451 7.708644 9.122317 8.185004 48 H 2.674431 8.045498 6.697134 8.343835 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942849 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507443 5.345865 4.639837 43 H 6.815960 5.598575 6.650146 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650119 7.100201 45 H 7.997235 6.729824 7.455332 9.302931 11.181109 46 H 5.517885 4.921030 4.374422 6.001140 9.482340 47 H 9.728437 8.524086 8.818572 10.742199 13.283600 48 H 7.835696 7.198994 6.444924 8.069143 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775709 4.165362 9.283991 0.000000 45 H 11.649129 9.214081 2.256006 10.091576 0.000000 46 H 8.468154 7.982817 4.790296 7.426900 4.295989 47 H 13.195832 11.109462 4.703400 11.264601 2.453585 48 H 10.510202 10.134651 6.341532 8.971600 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336412981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.96D-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 0.000000589 -0.000002702 -0.000001867 2 9 0.000000391 -0.000002006 -0.000000316 3 9 -0.000000225 0.000001273 0.000000414 4 8 -0.000000345 0.000001243 0.000000543 5 7 0.000000092 -0.000000928 0.000002784 6 7 0.000000136 -0.000000289 -0.000001363 7 7 -0.000000110 0.000000364 0.000003349 8 7 0.000000089 -0.000000900 0.000004827 9 7 -0.000000355 0.000002073 -0.000000726 10 6 0.000000030 0.000000092 0.000000200 11 6 0.000000116 -0.000000396 -0.000001382 12 6 0.000000180 -0.000001134 0.000001256 13 6 -0.000000067 0.000000396 0.000000204 14 6 -0.000000105 0.000000945 -0.000002440 15 6 0.000000204 -0.000000896 -0.000001466 16 6 0.000000084 -0.000000672 -0.000000032 17 6 -0.000000355 0.000001746 0.000000575 18 6 0.000000189 -0.000000972 -0.000001497 19 6 0.000000130 -0.000000389 0.000000071 20 6 -0.000000425 0.000002066 0.000000633 21 6 0.000000142 -0.000001547 0.000003531 22 6 0.000000586 -0.000002523 -0.000001807 23 6 -0.000000256 0.000000986 0.000000294 24 6 0.000000136 -0.000000410 -0.000001340 25 6 -0.000000298 0.000000245 0.000004680 26 6 0.000000290 -0.000001193 -0.000001605 27 6 -0.000000183 0.000001008 -0.000000922 28 6 0.000000165 -0.000000571 -0.000001412 29 6 -0.000000332 0.000001656 -0.000000751 30 6 -0.000000136 0.000000879 -0.000001020 31 6 -0.000000277 0.000001513 -0.000000850 32 1 0.000000290 -0.000001185 -0.000001743 33 1 0.000000204 -0.000001272 0.000001272 34 1 0.000000404 -0.000002157 0.000000911 35 1 -0.000000280 0.000001789 -0.000002122 36 1 -0.000000191 0.000001378 -0.000002384 37 1 -0.000000013 0.000000623 -0.000003535 38 1 -0.000000310 0.000001356 0.000001629 39 1 -0.000000510 0.000002583 0.000000765 40 1 0.000000237 -0.000001236 -0.000000199 41 1 -0.000000651 0.000003133 0.000000866 42 1 0.000000412 -0.000002601 0.000003242 43 1 0.000000726 -0.000003350 -0.000001990 44 1 -0.000000371 0.000001055 0.000005469 45 1 0.000000508 -0.000002282 -0.000001975 46 1 -0.000000290 0.000001603 -0.000000684 47 1 0.000000283 -0.000001151 -0.000001677 48 1 -0.000000529 0.000002756 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000017 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -3.18D-12 DEPred=-8.40D-12 R= 3.79D-01 Trust test= 3.79D-01 RLast= 3.95D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00186 0.00282 0.00365 0.00544 Eigenvalues --- 0.00600 0.00994 0.01268 0.01471 0.01513 Eigenvalues --- 0.01803 0.01899 0.01973 0.02064 0.02073 Eigenvalues --- 0.02135 0.02142 0.02171 0.02175 0.02182 Eigenvalues --- 0.02186 0.02205 0.02211 0.02222 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02295 0.02480 Eigenvalues --- 0.02505 0.02521 0.02926 0.03899 0.04064 Eigenvalues --- 0.04839 0.04949 0.05528 0.05617 0.05698 Eigenvalues --- 0.05810 0.05889 0.06494 0.06717 0.06946 Eigenvalues --- 0.07427 0.08186 0.08596 0.09329 0.12500 Eigenvalues --- 0.14797 0.15053 0.15669 0.15963 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16043 0.16101 0.16166 0.16864 0.17340 Eigenvalues --- 0.17884 0.18930 0.19900 0.22013 0.22295 Eigenvalues --- 0.22732 0.23094 0.23425 0.23865 0.24218 Eigenvalues --- 0.24361 0.24656 0.24831 0.24951 0.25027 Eigenvalues --- 0.25112 0.25599 0.25867 0.26530 0.27355 Eigenvalues --- 0.27786 0.28777 0.29148 0.30409 0.30709 Eigenvalues --- 0.32141 0.33000 0.34042 0.34457 0.34486 Eigenvalues --- 0.34527 0.34580 0.34811 0.35032 0.35366 Eigenvalues --- 0.35403 0.35417 0.35439 0.35482 0.35534 Eigenvalues --- 0.35548 0.35626 0.35796 0.35896 0.36036 Eigenvalues --- 0.36535 0.41324 0.41788 0.42468 0.42896 Eigenvalues --- 0.42957 0.44971 0.45144 0.45711 0.46381 Eigenvalues --- 0.46735 0.47189 0.47584 0.47645 0.47879 Eigenvalues --- 0.48870 0.49294 0.49610 0.50643 0.52132 Eigenvalues --- 0.53398 0.54350 0.56248 0.57062 0.61733 Eigenvalues --- 0.63973 0.66499 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.67013388D-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: 0.86513 0.13487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 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-0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 -0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 -0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 -0.00000 0.00000 -0.00000 0.01130 D103 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 -0.00000 0.00000 -0.00000 -3.13079 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D112 -0.00553 -0.00000 0.00000 -0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.723015D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704283 2.570920 2 9 0 -3.564821 -1.109981 1.739312 3 9 0 -6.999550 -1.094726 -1.432817 4 8 0 -0.861947 0.278065 -1.256851 5 7 0 -2.124835 2.034348 0.723235 6 7 0 1.547883 -1.024378 0.235682 7 7 0 -1.821425 2.733847 -0.390122 8 7 0 -3.503560 3.733392 0.726722 9 7 0 8.642974 0.946351 -1.673446 10 6 0 -1.552119 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263594 12 6 0 -1.425657 0.802114 1.021572 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517107 -0.931032 15 6 0 0.477278 -1.386077 0.874177 16 6 0 -3.962272 -0.887627 0.467558 17 6 0 -3.505738 -0.250986 -1.770247 18 6 0 2.648436 -0.970087 1.060240 19 6 0 -5.297761 -1.109807 0.177560 20 6 0 -4.837585 -0.460824 -2.112655 21 6 0 -3.129643 2.640725 1.372359 22 6 0 2.400715 -1.306946 2.367876 23 6 0 -5.712831 -0.887141 -1.126576 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678054 3.740845 -0.344513 26 6 0 5.121886 -0.592229 1.253818 27 6 0 4.010138 -0.145516 -0.841778 28 6 0 6.330831 -0.203702 0.702309 29 6 0 5.214313 0.244656 -1.404732 30 6 0 6.383949 0.218549 -0.633789 31 6 0 7.629339 0.619720 -1.207267 32 1 0 -1.530002 -2.010454 1.028555 33 1 0 -0.367221 1.031183 1.170263 34 1 0 -1.840321 0.404092 1.947703 35 1 0 -0.145411 -2.104230 -1.697325 36 1 0 -1.793419 -2.677836 -1.364710 37 1 0 -0.405316 -3.484080 -0.612458 38 1 0 -1.056709 1.232905 -1.319138 39 1 0 -2.797719 0.074431 -2.524080 40 1 0 -5.986096 -1.444430 0.944385 41 1 0 -5.196000 -0.299723 -3.123039 42 1 0 -3.543983 2.261824 2.296361 43 1 0 3.083540 -1.339305 3.204854 44 1 0 -2.698154 4.503507 -1.110937 45 1 0 5.101925 -0.923700 2.286727 46 1 0 3.099318 -0.127558 -1.429621 47 1 0 7.236908 -0.227439 1.298219 48 1 0 5.255672 0.571065 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064536 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329913 8.709045 3.119502 4.804412 7 N 5.922096 4.727465 6.523661 2.775370 1.349415 8 N 7.145110 4.948470 6.340053 4.780373 2.188069 9 N 9.346512 12.841560 15.776960 9.537488 11.084833 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377394 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946306 3.793656 6.066201 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127950 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123665 5.183635 6.606415 25 C 7.063499 5.353428 6.575902 4.015153 2.087647 26 C 4.700494 8.715656 12.425769 6.547300 7.726280 27 C 4.971126 8.060535 11.066326 4.908047 6.696191 28 C 6.074675 9.991028 13.529662 7.470373 8.746862 29 C 6.288426 9.423017 12.287115 6.078151 7.848206 30 C 6.761767 10.313807 13.471496 7.272879 8.805569 31 C 8.186359 11.703992 14.730737 8.498302 10.043502 32 H 2.768740 2.335919 6.067361 3.302529 4.099692 33 H 3.269601 3.890122 7.435275 2.588981 2.072531 34 H 3.396703 2.304287 6.347599 3.352949 2.058642 35 H 4.379227 4.948876 6.933130 2.526415 5.187009 36 H 4.785421 3.902689 5.441937 3.101068 5.164691 37 H 3.825406 4.598873 7.061581 3.844150 5.932442 38 H 5.198054 4.597157 6.383428 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.753999 5.447363 42 H 5.850985 3.417573 6.092137 4.873800 2.130833 43 H 2.446576 6.811835 11.101194 6.171674 6.683348 44 H 7.998422 6.355020 7.067236 4.609480 3.128838 45 H 4.431603 8.686014 12.661357 7.040522 7.963706 46 H 4.900507 7.444329 10.145076 3.985725 6.049827 47 H 6.774614 10.846695 14.521966 8.507372 9.648239 48 H 7.112147 9.903588 12.408736 6.237579 8.161471 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693255 12.691205 0.000000 10 C 3.226062 2.969900 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424071 1.545775 13 C 4.665947 3.410362 4.382624 11.816239 1.533407 14 C 3.019356 5.376069 7.007814 10.088347 2.549511 15 C 1.297960 4.884287 6.486739 8.866182 2.552972 16 C 5.516727 4.293473 4.650957 12.916640 2.574844 17 C 5.491901 3.694710 4.702141 12.207956 2.546485 18 C 1.376248 5.983505 7.751194 6.861506 4.433053 19 C 6.846424 5.213525 5.193969 14.212603 3.864356 20 C 6.826894 4.719138 5.237665 13.560919 3.841579 21 C 6.050146 2.196917 1.323096 12.277717 3.593238 22 C 2.313746 6.462277 7.934662 7.770162 4.805990 23 C 7.388677 5.366279 5.446551 14.482744 4.329510 24 C 2.452232 6.701663 8.602783 5.392137 5.542896 25 C 6.395508 1.322852 1.352428 11.736308 4.116249 26 C 3.741237 7.872413 9.663703 4.830544 6.827985 27 C 2.827723 6.519345 8.600104 4.831874 5.607098 28 C 4.875227 8.733950 10.593232 3.508965 7.927543 29 C 4.212376 7.531740 9.628898 3.510028 6.899306 30 C 5.068370 8.585701 10.581491 2.591095 7.963285 31 C 6.462915 9.718756 11.720782 1.162525 9.281025 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960810 2.729208 4.163567 9.448676 2.159093 34 H 4.056042 3.300537 3.916810 11.104334 2.193421 35 H 2.787444 5.284391 7.157584 9.302813 2.826532 36 H 4.057028 5.498810 6.957191 11.052074 2.764093 37 H 3.253377 6.381019 7.967711 10.130448 3.498705 38 H 3.781097 1.923717 4.052784 9.710381 1.932044 39 H 5.263831 3.546747 4.945091 11.505358 2.707553 40 H 7.578888 6.048420 5.746321 15.052527 4.727222 41 H 7.568758 5.297087 5.826751 13.970370 4.711690 42 H 6.400986 3.226019 2.151955 12.884554 4.001868 43 H 3.357589 7.319365 8.675441 7.741404 5.824767 44 H 7.099277 2.102362 2.149127 11.899200 4.950428 45 H 4.104648 8.275020 9.908406 5.631970 7.117396 46 H 2.446317 5.786356 7.946997 5.651977 4.828381 47 H 5.842012 9.678487 11.461782 3.490787 8.905500 48 H 4.841936 7.678460 9.835804 3.492842 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443020 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.565997 7.039517 5.325344 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166254 6.698393 8.332606 6.601818 4.727231 27 C 5.216368 5.823912 7.054962 5.366519 4.118810 28 C 7.357298 7.827944 9.436252 7.675441 5.974248 29 C 6.578294 7.091327 8.324563 6.637831 5.503837 30 C 7.539263 8.004419 9.437793 7.695818 6.303773 31 C 8.913465 9.327055 10.736869 9.001209 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539688 1.090966 2.741553 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729442 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464019 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009814 7.274110 6.979344 45 H 6.352986 6.869380 8.599112 6.911009 4.857618 46 H 4.562620 5.229535 6.210447 4.602965 3.710317 47 H 8.297153 8.727918 10.419694 8.651798 6.871307 48 H 7.041766 7.527655 8.575422 6.965470 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287122 6.820672 4.493860 4.968099 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160179 25 C 4.871491 4.318854 7.248290 5.537531 5.044197 26 C 9.122905 9.148624 2.509623 10.487863 10.513871 27 C 8.113225 7.573743 2.480287 9.413071 8.944091 28 C 10.318471 10.142676 3.778293 11.675639 11.520575 29 C 9.433835 8.741771 3.759709 10.716432 10.101461 30 C 10.463311 9.965838 4.270439 11.784955 11.338934 31 C 11.808581 11.183248 5.698989 13.115599 12.546374 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743501 34 H 2.891719 4.126245 4.777541 4.168835 5.120369 35 H 4.553600 3.838181 4.086077 5.572323 4.988966 36 H 3.356483 2.997682 5.341054 4.137357 3.839467 37 H 4.534307 4.626661 4.294587 5.495209 5.570967 38 H 4.016371 2.898824 4.923689 5.070989 4.218224 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780479 7.093609 4.351201 5.340940 43 H 7.572335 8.327944 2.219235 8.914224 9.580806 44 H 5.757948 4.867452 7.953632 6.318819 5.497744 45 H 9.245017 9.539573 2.743361 10.613044 10.879461 46 H 7.351398 6.614986 2.666938 8.605741 7.973207 47 H 11.249332 11.172309 4.654271 12.615561 12.549180 48 H 9.774631 8.825227 4.627522 11.002000 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816099 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589253 7.943990 0.000000 26 C 8.863057 3.026007 11.097042 1.402629 9.064726 27 C 7.977594 3.773731 9.755370 1.402182 7.751321 28 C 9.901530 4.408750 12.200889 2.424060 9.890162 29 C 9.114547 4.955439 10.989122 2.424701 8.696945 30 C 10.019980 5.215677 12.157198 2.801044 9.726775 31 C 11.246983 6.620590 13.427235 4.229613 10.804079 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646955 3.869983 34 H 2.644976 4.592449 5.110264 6.042225 4.134002 35 H 6.390869 4.862538 5.727409 4.886717 6.512241 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991044 4.636390 5.931114 5.351707 7.578699 38 H 3.677386 5.656739 5.119682 5.614997 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267016 40 H 5.003097 8.507869 2.161972 9.978245 6.284225 41 H 5.755404 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934022 5.131898 8.204521 3.148262 43 H 7.602783 1.080661 9.815389 2.947049 8.461790 44 H 3.134150 8.477144 6.176375 8.508768 1.081417 45 H 9.016646 2.729468 11.340675 2.164275 9.445077 46 H 7.369833 4.037324 8.850015 2.145964 7.037047 47 H 10.756265 5.069346 13.191307 3.407429 10.805199 48 H 9.440317 5.897362 11.142511 3.408302 8.796377 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724748 4.959254 6.826992 6.196994 7.035146 34 H 7.067282 6.504702 8.287832 7.812305 8.621900 35 H 6.224132 4.673020 7.163237 5.859140 7.011345 36 H 7.682961 6.353533 8.740558 7.592817 8.705897 37 H 6.511202 5.540292 7.606916 6.790538 7.733307 38 H 6.937309 5.272652 7.792679 6.348990 7.540691 39 H 8.799835 7.016084 9.685936 8.091635 9.375339 40 H 11.144921 10.237297 12.381628 11.568082 12.580705 41 H 11.211655 9.485827 12.145384 10.565205 11.855809 42 H 9.183126 8.526895 10.302027 9.719814 10.551046 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628688 8.166214 10.342546 8.990621 10.053514 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352660 3.259402 0.000000 34 H 9.983727 2.602146 1.779799 0.000000 35 H 8.252685 3.058808 4.254771 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524661 1.776397 37 H 9.041607 2.475765 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524014 4.309880 4.524474 4.584990 3.530556 40 H 13.938092 4.492687 6.144220 4.648777 6.444189 41 H 13.000188 5.796712 6.597035 6.121140 5.549537 42 H 11.824341 4.890380 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654731 5.372548 5.919678 44 H 11.034048 6.955120 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914357 7.076210 6.693344 46 H 4.596625 5.569429 4.485417 6.007413 3.808828 47 H 2.673788 8.950451 7.708649 9.122322 8.185003 48 H 2.674431 8.045498 6.697145 8.343843 6.072745 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694772 2.413516 0.000000 40 H 4.942848 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345863 4.639836 43 H 6.815960 5.598575 6.650145 8.331178 9.347677 44 H 7.242557 8.325091 3.665314 4.650118 7.100202 45 H 7.997234 6.729823 7.455332 9.302929 11.181111 46 H 5.517881 4.921022 4.374429 6.001140 9.482342 47 H 9.728435 8.524083 8.818574 10.742198 13.283603 48 H 7.835691 7.198986 6.444931 8.069143 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597206 0.000000 44 H 5.775709 4.165362 9.283991 0.000000 45 H 11.649128 9.214086 2.256006 10.091577 0.000000 46 H 8.468153 7.982827 4.790296 7.426911 4.295988 47 H 13.195831 11.109470 4.703400 11.264606 2.453585 48 H 10.510201 10.134664 6.341532 8.971614 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334405242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3176 619. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000002777 -0.000001875 2 9 0.000000436 -0.000002005 -0.000000321 3 9 -0.000000237 0.000001269 0.000000412 4 8 -0.000000246 0.000001283 0.000000559 5 7 0.000000049 -0.000000979 0.000002845 6 7 0.000000128 -0.000000174 -0.000001338 7 7 -0.000000103 0.000000370 0.000003214 8 7 0.000000083 -0.000001015 0.000004796 9 7 -0.000000365 0.000002072 -0.000000721 10 6 -0.000000014 0.000000055 0.000000169 11 6 0.000000080 -0.000000315 -0.000001378 12 6 0.000000212 -0.000001222 0.000001233 13 6 -0.000000089 0.000000396 0.000000247 14 6 -0.000000097 0.000000947 -0.000002443 15 6 0.000000262 -0.000000947 -0.000001459 16 6 0.000000075 -0.000000651 -0.000000042 17 6 -0.000000367 0.000001738 0.000000562 18 6 0.000000171 -0.000001134 -0.000001570 19 6 0.000000121 -0.000000392 0.000000066 20 6 -0.000000440 0.000002066 0.000000630 21 6 0.000000123 -0.000001433 0.000003561 22 6 0.000000556 -0.000002425 -0.000001770 23 6 -0.000000245 0.000000995 0.000000298 24 6 0.000000157 -0.000000410 -0.000001321 25 6 -0.000000287 0.000000315 0.000004760 26 6 0.000000310 -0.000001190 -0.000001606 27 6 -0.000000187 0.000001022 -0.000000931 28 6 0.000000153 -0.000000567 -0.000001425 29 6 -0.000000303 0.000001663 -0.000000755 30 6 -0.000000126 0.000000883 -0.000001020 31 6 -0.000000308 0.000001506 -0.000000839 32 1 0.000000284 -0.000001174 -0.000001725 33 1 0.000000221 -0.000001273 0.000001274 34 1 0.000000394 -0.000002169 0.000000917 35 1 -0.000000288 0.000001781 -0.000002113 36 1 -0.000000191 0.000001381 -0.000002380 37 1 -0.000000016 0.000000622 -0.000003530 38 1 -0.000000308 0.000001374 0.000001635 39 1 -0.000000529 0.000002566 0.000000766 40 1 0.000000239 -0.000001233 -0.000000195 41 1 -0.000000649 0.000003132 0.000000861 42 1 0.000000433 -0.000002596 0.000003226 43 1 0.000000717 -0.000003329 -0.000001982 44 1 -0.000000368 0.000001048 0.000005462 45 1 0.000000513 -0.000002287 -0.000001980 46 1 -0.000000292 0.000001608 -0.000000690 47 1 0.000000281 -0.000001161 -0.000001677 48 1 -0.000000534 0.000002764 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001491 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 0.000000020 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00209 0.00278 0.00368 0.00539 Eigenvalues --- 0.00587 0.00991 0.01266 0.01467 0.01505 Eigenvalues --- 0.01804 0.01897 0.01968 0.02063 0.02073 Eigenvalues --- 0.02135 0.02142 0.02163 0.02175 0.02182 Eigenvalues --- 0.02185 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02296 0.02470 Eigenvalues --- 0.02499 0.02519 0.02924 0.03890 0.04006 Eigenvalues --- 0.04825 0.04944 0.05522 0.05617 0.05696 Eigenvalues --- 0.05819 0.05892 0.06407 0.06719 0.06955 Eigenvalues --- 0.07382 0.08094 0.08591 0.09305 0.12405 Eigenvalues --- 0.14228 0.15080 0.15693 0.15962 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16046 0.16093 0.16169 0.16894 0.17278 Eigenvalues --- 0.17825 0.18911 0.20061 0.22009 0.22239 Eigenvalues --- 0.22752 0.22896 0.23443 0.23821 0.24219 Eigenvalues --- 0.24287 0.24661 0.24855 0.24939 0.25021 Eigenvalues --- 0.25063 0.25541 0.25869 0.26515 0.27332 Eigenvalues --- 0.27749 0.28706 0.29160 0.30198 0.30756 Eigenvalues --- 0.32121 0.33068 0.33980 0.34456 0.34480 Eigenvalues --- 0.34517 0.34568 0.34805 0.35062 0.35320 Eigenvalues --- 0.35401 0.35417 0.35436 0.35481 0.35533 Eigenvalues --- 0.35544 0.35622 0.35794 0.35905 0.36020 Eigenvalues --- 0.36556 0.41315 0.41763 0.42471 0.42731 Eigenvalues --- 0.42948 0.44929 0.45113 0.45725 0.46298 Eigenvalues --- 0.46746 0.47243 0.47611 0.47648 0.47947 Eigenvalues --- 0.48846 0.49248 0.49604 0.50548 0.52192 Eigenvalues --- 0.53314 0.54283 0.56239 0.56995 0.61787 Eigenvalues --- 0.64037 0.66568 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.18742173D-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= 7.86853129D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 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-0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.130405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704302 2.570918 2 9 0 -3.564817 -1.109968 1.739319 3 9 0 -6.999557 -1.094718 -1.432799 4 8 0 -0.861948 0.278049 -1.256861 5 7 0 -2.124821 2.034348 0.723221 6 7 0 1.547880 -1.024383 0.235682 7 7 0 -1.821413 2.733838 -0.390142 8 7 0 -3.503537 3.733400 0.726706 9 7 0 8.642962 0.946390 -1.673430 10 6 0 -1.552118 -0.213000 -0.137306 11 6 0 -0.886023 -1.565484 0.263594 12 6 0 -1.425648 0.802112 1.021561 13 6 0 -3.028448 -0.454671 -0.474032 14 6 0 -0.803090 -2.517120 -0.931028 15 6 0 0.477275 -1.386087 0.874177 16 6 0 -3.962271 -0.887620 0.467565 17 6 0 -3.505743 -0.250996 -1.770246 18 6 0 2.648432 -0.970095 1.060240 19 6 0 -5.297762 -1.109796 0.177572 20 6 0 -4.837591 -0.460830 -2.112649 21 6 0 -3.129622 2.640734 1.372347 22 6 0 2.400713 -1.306961 2.367875 23 6 0 -5.712835 -0.887137 -1.126564 24 6 0 3.943313 -0.567492 0.493734 25 6 0 -2.678036 3.740842 -0.344534 26 6 0 5.121886 -0.592255 1.253813 27 6 0 4.010127 -0.145482 -0.841765 28 6 0 6.330829 -0.203719 0.702307 29 6 0 5.214300 0.244700 -1.404715 30 6 0 6.383941 0.218568 -0.633780 31 6 0 7.629329 0.619749 -1.207255 32 1 0 -1.530007 -2.010457 1.028556 33 1 0 -0.367210 1.031177 1.170248 34 1 0 -1.840311 0.404096 1.947696 35 1 0 -0.145414 -2.104249 -1.697322 36 1 0 -1.793425 -2.677845 -1.364707 37 1 0 -0.405328 -3.484093 -0.612449 38 1 0 -1.056705 1.232890 -1.319153 39 1 0 -2.797724 0.074413 -2.524083 40 1 0 -5.986096 -1.444412 0.944402 41 1 0 -5.196009 -0.299734 -3.123032 42 1 0 -3.543959 2.261841 2.296352 43 1 0 3.083539 -1.339321 3.204852 44 1 0 -2.698136 4.503500 -1.110962 45 1 0 5.101929 -0.923756 2.286713 46 1 0 3.099304 -0.127505 -1.429602 47 1 0 7.236910 -0.227475 1.298211 48 1 0 5.255655 0.571136 -2.438468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601778 4.267222 6.291716 0.000000 5 N 5.064545 3.604548 6.180819 2.932603 0.000000 6 N 2.560083 5.329907 8.709044 3.119501 4.804400 7 N 5.922107 4.727463 6.523661 2.775370 1.349415 8 N 7.145119 4.948470 6.340058 4.780374 2.188069 9 N 9.346511 12.841547 15.776959 9.537480 11.084798 10 C 3.853963 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662127 2.957579 6.378895 2.404913 1.447845 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091205 6.377398 2.814712 5.019898 15 C 1.747558 4.142851 7.830074 3.017315 4.300357 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653371 18 C 2.535651 6.251814 9.965665 4.387436 5.650151 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946314 3.793657 6.066205 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127955 5.860861 23 C 7.489515 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630057 11.123664 5.183633 6.606397 25 C 7.063510 5.353428 6.575904 4.015153 2.087647 26 C 4.700494 8.715650 12.425769 6.547303 7.726276 27 C 4.971126 8.060521 11.066324 4.908034 6.696151 28 C 6.074674 9.991020 13.529662 7.470374 8.746851 29 C 6.288425 9.423002 12.287113 6.078138 7.848163 30 C 6.761767 10.313796 13.471495 7.272872 8.805540 31 C 8.186358 11.703979 14.730736 8.498294 10.043469 32 H 2.768739 2.335918 6.067357 3.302529 4.099693 33 H 3.269613 3.890120 7.435275 2.588981 2.072531 34 H 3.396709 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948879 6.933138 2.526414 5.187009 36 H 4.785418 3.902696 5.441942 3.101063 5.164690 37 H 3.825398 4.598875 7.061582 3.844149 5.932442 38 H 5.198064 4.597157 6.383428 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852158 40 H 6.933465 2.570280 2.607771 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447366 42 H 5.850991 3.417575 6.092143 4.873801 2.130833 43 H 2.446577 6.811829 11.101191 6.171680 6.683348 44 H 7.998433 6.355018 7.067238 4.609480 3.128838 45 H 4.431603 8.686012 12.661357 7.040531 7.963718 46 H 4.900507 7.444313 10.145073 3.985703 6.049772 47 H 6.774614 10.846689 14.521966 8.507376 9.648236 48 H 7.112147 9.903572 12.408733 6.237560 8.161415 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956609 2.253001 0.000000 9 N 7.607158 10.693220 12.691159 0.000000 10 C 3.226058 2.969900 4.486494 10.375140 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577088 2.425098 3.605136 10.424044 1.545775 13 C 4.665945 3.410361 4.382627 11.816232 1.533408 14 C 3.019360 5.376068 7.007816 10.088358 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516724 4.293471 4.650959 12.916631 2.574844 17 C 5.491901 3.694711 4.702146 12.207954 2.546485 18 C 1.376248 5.983498 7.751183 6.861505 4.433050 19 C 6.846422 5.213524 5.193972 14.212597 3.864356 20 C 6.826895 4.719138 5.237671 13.560918 3.841579 21 C 6.050133 2.196917 1.323096 12.277675 3.593240 22 C 2.313746 6.462281 7.934661 7.770161 4.805992 23 C 7.388676 5.366279 5.446556 14.482742 4.329510 24 C 2.452232 6.701648 8.602762 5.392137 5.542891 25 C 6.395497 1.322853 1.352428 11.736265 4.116249 26 C 3.741236 7.872413 9.663698 4.830544 6.827985 27 C 2.827724 6.519303 8.600056 4.831874 5.607084 28 C 4.875227 8.733942 10.593217 3.508965 7.927540 29 C 4.212377 7.531695 9.628845 3.510028 6.899292 30 C 5.068371 8.585673 10.581455 2.591095 7.963276 31 C 6.462915 9.718723 11.720739 1.162525 9.281015 32 H 3.327819 4.960440 6.080939 10.933114 2.142563 33 H 2.960795 2.729209 4.163566 9.448645 2.159093 34 H 4.056030 3.300537 3.916810 11.104307 2.193421 35 H 2.787446 5.284390 7.157586 9.302823 2.826533 36 H 4.057031 5.498807 6.957194 11.052085 2.764091 37 H 3.253386 6.381018 7.967712 10.130470 3.498705 38 H 3.781092 1.923716 4.052785 9.710363 1.932044 39 H 5.263832 3.546749 4.945097 11.505357 2.707553 40 H 7.578885 6.048419 5.746323 15.052519 4.727222 41 H 7.568759 5.297089 5.826758 13.970372 4.711690 42 H 6.400973 3.226019 2.151955 12.884511 4.001870 43 H 3.357589 7.319369 8.675440 7.741402 5.824769 44 H 7.099267 2.102362 2.149127 11.899156 4.950428 45 H 4.104646 8.275036 9.908419 5.631970 7.117400 46 H 2.446319 5.786296 7.946934 5.651977 4.828360 47 H 5.842011 9.678488 11.461777 3.490787 8.905500 48 H 4.841937 7.678399 9.835734 3.492842 7.228830 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395018 3.819916 4.485909 17 C 3.567536 3.637309 1.396233 3.625457 4.913841 18 C 3.671717 4.443011 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823457 20 C 4.741485 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531227 3.605674 6.109153 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068610 5.084091 2.796205 5.176937 6.524522 24 C 4.936744 5.565982 7.039513 5.325349 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698388 8.332606 6.601816 4.727230 27 C 5.216370 5.823879 7.054953 5.366535 4.118811 28 C 7.357298 7.827935 9.436250 7.675442 5.974247 29 C 6.578295 7.091293 8.324553 6.637848 5.503837 30 C 7.539264 8.004396 9.437787 7.695828 6.303773 31 C 8.913466 9.327030 10.736862 9.001219 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761541 1.089995 2.830886 4.230411 3.119038 35 H 2.164245 4.180701 3.539694 1.090966 2.741551 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744707 39 H 3.756994 3.870882 2.129759 3.637641 4.940329 40 H 5.146737 5.084340 3.426256 5.615291 6.464016 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914105 6.384889 5.612511 43 H 4.945662 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352983 6.869388 8.599115 6.911000 4.857616 46 H 4.562623 5.229491 6.210434 4.602990 3.710318 47 H 8.297152 8.727915 10.419694 8.651796 6.871306 48 H 7.041768 7.527613 8.575409 6.965493 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811947 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287127 6.820661 4.493863 4.968104 22 C 6.653916 7.288712 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912107 7.791932 1.469603 9.262372 9.160180 25 C 4.871492 4.318857 7.248282 5.537532 5.044201 26 C 9.122902 9.148627 2.509623 10.487861 10.513873 27 C 8.113215 7.573738 2.480287 9.413063 8.944088 28 C 10.318466 10.142677 3.778293 11.675636 11.520577 29 C 9.433825 8.741766 3.759709 10.716425 10.101459 30 C 10.463304 9.965836 4.270439 11.784950 11.338934 31 C 11.808573 11.183246 5.698989 13.115593 12.546374 32 H 2.737039 3.851303 4.306125 3.966276 4.817533 33 H 4.135216 4.487857 3.620951 5.466216 5.743501 34 H 2.891718 4.126245 4.777530 4.168834 5.120369 35 H 4.553606 3.838187 4.086077 5.572330 4.988973 36 H 3.356489 2.997681 5.341056 4.137364 3.839468 37 H 4.534308 4.626660 4.294593 5.495210 5.570967 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780484 7.093595 4.351206 5.340947 43 H 7.572332 8.327946 2.219235 8.914220 9.580807 44 H 5.757947 4.867454 7.953625 6.318819 5.497747 45 H 9.245017 9.539577 2.743361 10.613042 10.879464 46 H 7.351385 6.614978 2.666938 8.605732 7.973203 47 H 11.249330 11.172312 4.654271 12.615559 12.549183 48 H 9.774618 8.825220 4.627522 11.001992 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036211 8.844039 0.000000 24 C 7.816078 2.537485 9.796364 0.000000 25 C 2.088504 7.657100 5.589255 7.943972 0.000000 26 C 8.863050 3.026007 11.097042 1.402629 9.064724 27 C 7.977550 3.773730 9.755366 1.402182 7.751276 28 C 9.901515 4.408749 12.200889 2.424060 9.890151 29 C 9.114499 4.955438 10.989118 2.424701 8.696894 30 C 10.019946 5.215676 12.157196 2.801043 9.726742 31 C 11.246944 6.620588 13.427233 4.229613 10.804040 32 H 4.930572 4.211798 4.837607 5.685544 6.023354 33 H 3.203504 3.816097 6.126254 4.646936 3.869983 34 H 2.644977 4.592445 5.110264 6.042209 4.134003 35 H 6.390871 4.862535 5.727417 4.886720 6.512242 36 H 6.128962 5.779471 4.315683 6.388862 6.559179 37 H 6.991045 4.636389 5.931115 5.351718 7.578699 38 H 3.677387 5.656745 5.119683 5.614990 3.141404 39 H 4.677427 7.270708 3.372761 7.413558 4.267020 40 H 5.003100 8.507864 2.161972 9.978239 6.284225 41 H 5.755410 9.427341 2.144303 9.832594 5.512395 42 H 1.081213 6.934017 5.131904 8.204498 3.148262 43 H 7.602781 1.080661 9.815387 2.947048 8.461793 44 H 3.134150 8.477147 6.176376 8.508751 1.081417 45 H 9.016656 2.729469 11.340676 2.164275 9.445093 46 H 7.369775 4.037323 8.850010 2.145964 7.036984 47 H 10.756259 5.069346 13.191307 3.407429 10.805198 48 H 9.440255 5.897361 11.142506 3.408302 8.796308 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137534 8.072391 7.516131 8.388235 33 H 5.724743 4.959214 6.826980 6.196954 7.035118 34 H 7.067275 6.504672 8.287820 7.812273 8.621876 35 H 6.224128 4.673036 7.163236 5.859156 7.011353 36 H 7.682959 6.353547 8.740558 7.592831 8.705905 37 H 6.511202 5.540321 7.606922 6.790568 7.733326 38 H 6.937312 5.272628 7.792677 6.348965 7.540677 39 H 8.799839 7.016080 9.685940 8.091632 9.375340 40 H 11.144917 10.237290 12.381623 11.568074 12.580699 41 H 11.211659 9.485828 12.145388 10.565205 11.855811 42 H 9.183116 8.526852 10.302010 9.719767 10.551011 43 H 2.918822 4.319598 4.254083 5.319528 5.296675 44 H 9.628687 8.166168 10.342536 8.990568 10.053480 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352630 3.259404 0.000000 34 H 9.983702 2.602147 1.779799 0.000000 35 H 8.252694 3.058808 4.254767 4.738209 0.000000 36 H 9.984349 2.498501 4.713484 4.524662 1.776397 37 H 9.041628 2.475764 4.854599 4.871502 1.774394 38 H 8.708367 4.031755 2.590986 3.460236 3.479937 39 H 10.524014 4.309877 4.524475 4.584990 3.530560 40 H 13.938085 4.492685 6.144220 4.648776 6.444196 41 H 13.000191 5.796708 6.597036 6.121141 5.549544 42 H 11.824301 4.890382 3.588089 2.544640 6.823656 43 H 6.630902 5.145045 4.654733 5.372545 5.919675 44 H 11.034008 6.955120 4.763839 5.186170 7.107922 45 H 4.580171 6.837138 5.914367 7.076215 6.693332 46 H 4.596625 5.569432 4.485363 6.007373 3.808856 47 H 2.673788 8.950451 7.708645 9.122316 8.184998 48 H 2.674430 8.045501 6.697094 8.343804 6.072769 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150824 4.694771 2.413518 0.000000 40 H 4.942856 6.142399 6.049010 4.950044 0.000000 41 H 4.508291 6.276448 4.768307 2.500100 4.298667 42 H 6.392825 7.164349 4.507443 5.345868 4.639840 43 H 6.815959 5.598574 6.650151 8.331182 9.347671 44 H 7.242554 8.325090 3.665314 4.650122 7.100202 45 H 7.997225 6.729810 7.455345 9.302936 11.181109 46 H 5.517902 4.921064 4.374390 6.001133 9.482333 47 H 9.728432 8.524082 8.818578 10.742203 13.283599 48 H 7.835712 7.199025 6.444895 8.069137 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775713 4.165362 9.283995 0.000000 45 H 11.649132 9.214092 2.256009 10.091596 0.000000 46 H 8.468152 7.982772 4.790293 7.426846 4.295988 47 H 13.195836 11.109460 4.703400 11.264607 2.453586 48 H 10.510201 10.134604 6.341529 8.971540 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625380 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339085707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3324 2964. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000619 -0.000002680 -0.000001933 2 9 0.000000371 -0.000001993 -0.000000372 3 9 -0.000000331 0.000001259 0.000000370 4 8 -0.000000280 0.000001307 0.000000584 5 7 0.000000070 -0.000000681 0.000002545 6 7 0.000000024 -0.000000237 -0.000001303 7 7 -0.000000286 0.000000259 0.000003698 8 7 -0.000000121 -0.000000733 0.000004835 9 7 -0.000000434 0.000002027 -0.000000697 10 6 -0.000000062 0.000000095 0.000000272 11 6 0.000000160 -0.000000341 -0.000001394 12 6 0.000000171 -0.000001059 0.000001228 13 6 -0.000000107 0.000000348 0.000000213 14 6 -0.000000127 0.000000941 -0.000002407 15 6 0.000000161 -0.000000954 -0.000001486 16 6 0.000000213 -0.000000655 -0.000000017 17 6 -0.000000329 0.000001769 0.000000611 18 6 0.000000392 -0.000001025 -0.000001422 19 6 0.000000018 -0.000000398 -0.000000019 20 6 -0.000000440 0.000002067 0.000000598 21 6 0.000000420 -0.000001919 0.000003554 22 6 0.000000512 -0.000002494 -0.000001833 23 6 -0.000000105 0.000000979 0.000000422 24 6 0.000000080 -0.000000415 -0.000001377 25 6 -0.000000026 0.000000161 0.000004468 26 6 0.000000258 -0.000001164 -0.000001629 27 6 -0.000000156 0.000000989 -0.000000856 28 6 0.000000136 -0.000000552 -0.000001441 29 6 -0.000000334 0.000001634 -0.000000754 30 6 -0.000000192 0.000000841 -0.000001004 31 6 -0.000000127 0.000001592 -0.000000913 32 1 0.000000313 -0.000001174 -0.000001747 33 1 0.000000185 -0.000001302 0.000001279 34 1 0.000000408 -0.000002161 0.000000900 35 1 -0.000000281 0.000001780 -0.000002137 36 1 -0.000000195 0.000001364 -0.000002395 37 1 -0.000000002 0.000000610 -0.000003556 38 1 -0.000000317 0.000001316 0.000001631 39 1 -0.000000549 0.000002587 0.000000758 40 1 0.000000264 -0.000001240 -0.000000180 41 1 -0.000000641 0.000003137 0.000000871 42 1 0.000000357 -0.000002581 0.000003294 43 1 0.000000723 -0.000003341 -0.000001989 44 1 -0.000000416 0.000001127 0.000005461 45 1 0.000000521 -0.000002272 -0.000001943 46 1 -0.000000290 0.000001596 -0.000000714 47 1 0.000000293 -0.000001146 -0.000001657 48 1 -0.000000521 0.000002735 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001490 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 0.000000041 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= -7.91D-11 DEPred=-2.13D-12 R= 3.71D+01 Trust test= 3.71D+01 RLast= 5.49D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00158 0.00282 0.00367 0.00549 Eigenvalues --- 0.00590 0.00994 0.01272 0.01468 0.01509 Eigenvalues --- 0.01803 0.01899 0.01969 0.02063 0.02073 Eigenvalues --- 0.02136 0.02142 0.02167 0.02175 0.02183 Eigenvalues --- 0.02186 0.02205 0.02211 0.02221 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02296 0.02472 Eigenvalues --- 0.02505 0.02520 0.02926 0.03892 0.03984 Eigenvalues --- 0.04848 0.04947 0.05527 0.05619 0.05698 Eigenvalues --- 0.05831 0.05889 0.06450 0.06735 0.06971 Eigenvalues --- 0.07411 0.08126 0.08590 0.09317 0.12492 Eigenvalues --- 0.14596 0.15110 0.15695 0.15962 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16008 Eigenvalues --- 0.16046 0.16089 0.16165 0.16912 0.17302 Eigenvalues --- 0.17839 0.18920 0.20093 0.22002 0.22266 Eigenvalues --- 0.22753 0.22979 0.23441 0.23869 0.24222 Eigenvalues --- 0.24303 0.24659 0.24844 0.24949 0.25023 Eigenvalues --- 0.25088 0.25549 0.25870 0.26543 0.27389 Eigenvalues --- 0.27818 0.28791 0.29180 0.30301 0.30812 Eigenvalues --- 0.32112 0.33050 0.33939 0.34454 0.34482 Eigenvalues --- 0.34526 0.34566 0.34805 0.35061 0.35331 Eigenvalues --- 0.35401 0.35417 0.35451 0.35481 0.35540 Eigenvalues --- 0.35544 0.35624 0.35793 0.35909 0.36028 Eigenvalues --- 0.36488 0.41325 0.41771 0.42471 0.42828 Eigenvalues --- 0.42956 0.44915 0.45177 0.45734 0.46313 Eigenvalues --- 0.46746 0.47203 0.47612 0.47649 0.47951 Eigenvalues --- 0.48843 0.49121 0.49623 0.50604 0.52146 Eigenvalues --- 0.53368 0.54169 0.56341 0.56995 0.61751 Eigenvalues --- 0.64016 0.66500 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.51795684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16454 0.83546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 -0.00000 0.00000 -0.00000 1.87369 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.340868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704294 2.570917 2 9 0 -3.564818 -1.109977 1.739314 3 9 0 -6.999554 -1.094719 -1.432807 4 8 0 -0.861948 0.278058 -1.256856 5 7 0 -2.124828 2.034347 0.723230 6 7 0 1.547882 -1.024381 0.235681 7 7 0 -1.821420 2.733843 -0.390129 8 7 0 -3.503548 3.733395 0.726719 9 7 0 8.642969 0.946369 -1.673438 10 6 0 -1.552119 -0.212997 -0.137304 11 6 0 -0.886021 -1.565481 0.263592 12 6 0 -1.425653 0.802112 1.021567 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803087 -2.517113 -0.931033 15 6 0 0.477277 -1.386083 0.874175 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505741 -0.250989 -1.770247 18 6 0 2.648434 -0.970092 1.060239 19 6 0 -5.297762 -1.109802 0.177566 20 6 0 -4.837589 -0.460824 -2.112652 21 6 0 -3.129632 2.640728 1.372356 22 6 0 2.400713 -1.306954 2.367874 23 6 0 -5.712833 -0.887137 -1.126570 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678045 3.740844 -0.344519 26 6 0 5.121884 -0.592230 1.253819 27 6 0 4.010135 -0.145511 -0.841776 28 6 0 6.330828 -0.203699 0.702312 29 6 0 5.214309 0.244666 -1.404727 30 6 0 6.383946 0.218557 -0.633785 31 6 0 7.629335 0.619733 -1.207261 32 1 0 -1.530004 -2.010457 1.028553 33 1 0 -0.367215 1.031179 1.170256 34 1 0 -1.840316 0.404091 1.947700 35 1 0 -0.145412 -2.104238 -1.697326 36 1 0 -1.793422 -2.677839 -1.364712 37 1 0 -0.405322 -3.484086 -0.612458 38 1 0 -1.056707 1.232899 -1.319144 39 1 0 -2.797722 0.074425 -2.524081 40 1 0 -5.986096 -1.444422 0.944393 41 1 0 -5.196006 -0.299725 -3.123035 42 1 0 -3.543970 2.261830 2.296360 43 1 0 3.083538 -1.339314 3.204852 44 1 0 -2.698145 4.503505 -1.110944 45 1 0 5.101923 -0.923706 2.286727 46 1 0 3.099315 -0.127553 -1.429618 47 1 0 7.236905 -0.227436 1.298222 48 1 0 5.255668 0.571079 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064539 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804406 7 N 5.922100 4.727464 6.523660 2.775370 1.349415 8 N 7.145113 4.948470 6.340055 4.780374 2.188069 9 N 9.346512 12.841553 15.776960 9.537485 11.084817 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091203 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965665 4.387435 5.650155 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133287 4.650503 21 C 5.946308 3.793657 6.066203 4.199686 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183635 6.606406 25 C 7.063503 5.353428 6.575902 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547300 7.726271 27 C 4.971126 8.060530 11.066326 4.908044 6.696178 28 C 6.074675 9.991022 13.529662 7.470372 8.746851 29 C 6.288426 9.423011 12.287116 6.078148 7.848191 30 C 6.761767 10.313801 13.471496 7.272876 8.805556 31 C 8.186359 11.703985 14.730737 8.498299 10.043487 32 H 2.768739 2.335918 6.067359 3.302529 4.099692 33 H 3.269605 3.890121 7.435275 2.588981 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526415 5.187009 36 H 4.785420 3.902693 5.441940 3.101065 5.164690 37 H 3.825403 4.598874 7.061582 3.844149 5.932442 38 H 5.198058 4.597157 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852157 40 H 6.933466 2.570280 2.607771 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417575 6.092140 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683346 44 H 7.998426 6.355019 7.067236 4.609480 3.128838 45 H 4.431603 8.686009 12.661356 7.040523 7.963701 46 H 4.900507 7.444325 10.145077 3.985721 6.049813 47 H 6.774614 10.846689 14.521965 8.507371 9.648229 48 H 7.112147 9.903583 12.408737 6.237575 8.161454 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956615 2.253000 0.000000 9 N 7.607158 10.693239 12.691184 0.000000 10 C 3.226060 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577094 2.425098 3.605136 10.424059 1.545775 13 C 4.665946 3.410361 4.382626 11.816236 1.533407 14 C 3.019358 5.376068 7.007816 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293472 4.650958 12.916636 2.574844 17 C 5.491902 3.694710 4.702144 12.207956 2.546485 18 C 1.376248 5.983501 7.751187 6.861506 4.433051 19 C 6.846423 5.213524 5.193970 14.212601 3.864356 20 C 6.826895 4.719138 5.237668 13.560920 3.841579 21 C 6.050140 2.196917 1.323096 12.277697 3.593239 22 C 2.313746 6.462278 7.934659 7.770162 4.805990 23 C 7.388677 5.366278 5.446553 14.482744 4.329510 24 C 2.452232 6.701655 8.602772 5.392137 5.542893 25 C 6.395503 1.322853 1.352428 11.736288 4.116249 26 C 3.741237 7.872407 9.663692 4.830544 6.827983 27 C 2.827723 6.519332 8.600089 4.831874 5.607094 28 C 4.875227 8.733941 10.593218 3.508965 7.927540 29 C 4.212376 7.531726 9.628880 3.510028 6.899302 30 C 5.068370 8.585688 10.581474 2.591095 7.963281 31 C 6.462915 9.718741 11.720762 1.162525 9.281020 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960803 2.729208 4.163567 9.448661 2.159093 34 H 4.056036 3.300537 3.916810 11.104322 2.193421 35 H 2.787445 5.284391 7.157585 9.302818 2.826532 36 H 4.057030 5.498808 6.957193 11.052079 2.764092 37 H 3.253382 6.381019 7.967712 10.130458 3.498705 38 H 3.781095 1.923717 4.052785 9.710373 1.932044 39 H 5.263833 3.546748 4.945094 11.505359 2.707553 40 H 7.578887 6.048419 5.746322 15.052523 4.727222 41 H 7.568759 5.297087 5.826754 13.970372 4.711690 42 H 6.400979 3.226019 2.151955 12.884534 4.001869 43 H 3.357589 7.319365 8.675439 7.741403 5.824767 44 H 7.099272 2.102362 2.149127 11.899180 4.950428 45 H 4.104648 8.275016 9.908398 5.631970 7.117394 46 H 2.446317 5.786342 7.946981 5.651977 4.828376 47 H 5.842012 9.678478 11.461768 3.490787 8.905497 48 H 4.841936 7.678443 9.835784 3.492843 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671717 4.443015 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741485 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531227 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698385 8.332604 6.601820 4.727231 27 C 5.216369 5.823901 7.054960 5.366523 4.118810 28 C 7.357299 7.827936 9.436250 7.675444 5.974248 29 C 6.578294 7.091315 8.324560 6.637836 5.503837 30 C 7.539264 8.004408 9.437791 7.695823 6.303773 31 C 8.913465 9.327043 10.736866 9.001214 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869375 8.599111 6.911011 4.857617 46 H 4.562621 5.229524 6.210445 4.602970 3.710317 47 H 8.297153 8.727910 10.419692 8.651801 6.871307 48 H 7.041766 7.527642 8.575419 6.965476 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287125 6.820666 4.493861 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912109 7.791933 1.469603 9.262374 9.160180 25 C 4.871492 4.318855 7.248285 5.537531 5.044199 26 C 9.122902 9.148625 2.509623 10.487861 10.513871 27 C 8.113222 7.573743 2.480287 9.413069 8.944092 28 C 10.318467 10.142676 3.778293 11.675636 11.520576 29 C 9.433832 8.741771 3.759709 10.716430 10.101462 30 C 10.463308 9.965838 4.270439 11.784953 11.338935 31 C 11.808577 11.183248 5.698989 13.115596 12.546375 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620956 5.466217 5.743501 34 H 2.891718 4.126245 4.777535 4.168834 5.120369 35 H 4.553603 3.838184 4.086078 5.572327 4.988970 36 H 3.356486 2.997682 5.341055 4.137361 3.839468 37 H 4.534308 4.626661 4.294591 5.495210 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780482 7.093601 4.351204 5.340943 43 H 7.572333 8.327945 2.219235 8.914221 9.580806 44 H 5.757948 4.867453 7.953628 6.318819 5.497745 45 H 9.245014 9.539573 2.743361 10.613041 10.879462 46 H 7.351395 6.614986 2.666938 8.605740 7.973209 47 H 11.249329 11.172310 4.654271 12.615558 12.549181 48 H 9.774628 8.825227 4.627522 11.001999 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816088 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943981 0.000000 26 C 8.863046 3.026007 11.097041 1.402629 9.064718 27 C 7.977580 3.773731 9.755370 1.402182 7.751308 28 C 9.901517 4.408750 12.200889 2.424060 9.890150 29 C 9.114530 4.955439 10.989122 2.424701 8.696928 30 C 10.019964 5.215676 12.157198 2.801044 9.726759 31 C 11.246965 6.620589 13.427235 4.229613 10.804061 32 H 4.930571 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646945 3.869983 34 H 2.644977 4.592445 5.110264 6.042217 4.134003 35 H 6.390870 4.862538 5.727414 4.886719 6.512242 36 H 6.128960 5.779472 4.315681 6.388861 6.559180 37 H 6.991044 4.636391 5.931115 5.351713 7.578699 38 H 3.677387 5.656741 5.119683 5.614994 3.141404 39 H 4.677425 7.270706 3.372761 7.413558 4.267018 40 H 5.003099 8.507865 2.161972 9.978242 6.284225 41 H 5.755407 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934017 5.131901 8.204509 3.148262 43 H 7.602780 1.080661 9.815388 2.947048 8.461790 44 H 3.134150 8.477144 6.176375 8.508759 1.081417 45 H 9.016638 2.729468 11.340674 2.164275 9.445072 46 H 7.369819 4.037324 8.850016 2.145964 7.037032 47 H 10.756252 5.069346 13.191306 3.407429 10.805187 48 H 9.440298 5.897362 11.142511 3.408302 8.796358 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724740 4.959240 6.826982 6.196980 7.035132 34 H 7.067273 6.504692 8.287822 7.812293 8.621888 35 H 6.224133 4.673024 7.163239 5.859145 7.011349 36 H 7.682963 6.353537 8.740561 7.592821 8.705901 37 H 6.511208 5.540301 7.606923 6.790548 7.733316 38 H 6.937307 5.272645 7.792675 6.348982 7.540684 39 H 8.799836 7.016085 9.685938 8.091637 9.375341 40 H 11.144918 10.237295 12.381624 11.568079 12.580702 41 H 11.211657 9.485830 12.145386 10.565207 11.855811 42 H 9.183114 8.526880 10.302013 9.719797 10.551029 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628680 8.166200 10.342535 8.990604 10.053498 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352646 3.259403 0.000000 34 H 9.983715 2.602147 1.779799 0.000000 35 H 8.252689 3.058808 4.254769 4.738209 0.000000 36 H 9.984344 2.498500 4.713485 4.524661 1.776397 37 H 9.041617 2.475764 4.854600 4.871502 1.774394 38 H 8.708377 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309879 4.524475 4.584990 3.530558 40 H 13.938089 4.492686 6.144220 4.648776 6.444193 41 H 13.000191 5.796710 6.597035 6.121140 5.549541 42 H 11.824322 4.890381 3.588089 2.544640 6.823655 43 H 6.630903 5.145045 4.654730 5.372545 5.919677 44 H 11.034029 6.955120 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914351 7.076204 6.693344 46 H 4.596625 5.569429 4.485403 6.007402 3.808833 47 H 2.673788 8.950452 7.708640 9.122313 8.185005 48 H 2.674431 8.045499 6.697129 8.343830 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150827 4.694772 2.413518 0.000000 40 H 4.942853 6.142398 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345865 4.639838 43 H 6.815960 5.598575 6.650147 8.331180 9.347673 44 H 7.242556 8.325090 3.665314 4.650120 7.100202 45 H 7.997235 6.729827 7.455332 9.302931 11.181108 46 H 5.517885 4.921032 4.374421 6.001141 9.482340 47 H 9.728438 8.524089 8.818571 10.742200 13.283599 48 H 7.835696 7.198997 6.444922 8.069144 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649129 9.214076 2.256006 10.091573 0.000000 46 H 8.468156 7.982813 4.790295 7.426897 4.295988 47 H 13.195833 11.109455 4.703400 11.264595 2.453586 48 H 10.510204 10.134646 6.341532 8.971593 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336788583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3157 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000601 -0.000002716 -0.000001893 2 9 0.000000395 -0.000001994 -0.000000351 3 9 -0.000000258 0.000001271 0.000000398 4 8 -0.000000281 0.000001272 0.000000559 5 7 0.000000093 -0.000000863 0.000002696 6 7 0.000000107 -0.000000237 -0.000001329 7 7 -0.000000171 0.000000328 0.000003428 8 7 0.000000034 -0.000000874 0.000004810 9 7 -0.000000370 0.000002064 -0.000000723 10 6 -0.000000003 0.000000095 0.000000219 11 6 0.000000139 -0.000000362 -0.000001399 12 6 0.000000177 -0.000001133 0.000001245 13 6 -0.000000062 0.000000378 0.000000248 14 6 -0.000000112 0.000000945 -0.000002423 15 6 0.000000183 -0.000000933 -0.000001465 16 6 0.000000108 -0.000000677 0.000000018 17 6 -0.000000384 0.000001754 0.000000529 18 6 0.000000286 -0.000001030 -0.000001474 19 6 0.000000072 -0.000000385 0.000000004 20 6 -0.000000438 0.000002061 0.000000629 21 6 0.000000213 -0.000001613 0.000003540 22 6 0.000000549 -0.000002485 -0.000001829 23 6 -0.000000183 0.000000985 0.000000357 24 6 0.000000099 -0.000000413 -0.000001358 25 6 -0.000000218 0.000000225 0.000004651 26 6 0.000000275 -0.000001195 -0.000001615 27 6 -0.000000154 0.000001016 -0.000000893 28 6 0.000000176 -0.000000549 -0.000001496 29 6 -0.000000285 0.000001664 -0.000000719 30 6 -0.000000129 0.000000881 -0.000001037 31 6 -0.000000330 0.000001506 -0.000000819 32 1 0.000000285 -0.000001173 -0.000001733 33 1 0.000000212 -0.000001287 0.000001271 34 1 0.000000398 -0.000002161 0.000000908 35 1 -0.000000282 0.000001785 -0.000002126 36 1 -0.000000198 0.000001372 -0.000002390 37 1 -0.000000008 0.000000615 -0.000003540 38 1 -0.000000326 0.000001348 0.000001635 39 1 -0.000000524 0.000002578 0.000000758 40 1 0.000000253 -0.000001231 -0.000000189 41 1 -0.000000640 0.000003131 0.000000870 42 1 0.000000399 -0.000002600 0.000003273 43 1 0.000000720 -0.000003346 -0.000001989 44 1 -0.000000386 0.000001073 0.000005465 45 1 0.000000519 -0.000002310 -0.000001966 46 1 -0.000000298 0.000001626 -0.000000691 47 1 0.000000283 -0.000001181 -0.000001674 48 1 -0.000000537 0.000002774 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 6.37D-11 DEPred=-1.34D-11 R=-4.75D+00 Trust test=-4.75D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00221 0.00283 0.00367 0.00537 Eigenvalues --- 0.00574 0.00989 0.01260 0.01462 0.01508 Eigenvalues --- 0.01804 0.01898 0.01957 0.02063 0.02073 Eigenvalues --- 0.02135 0.02142 0.02160 0.02175 0.02183 Eigenvalues --- 0.02185 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02296 0.02470 Eigenvalues --- 0.02504 0.02519 0.02927 0.03870 0.04058 Eigenvalues --- 0.04808 0.04932 0.05520 0.05614 0.05698 Eigenvalues --- 0.05829 0.05880 0.06443 0.06733 0.06968 Eigenvalues --- 0.07394 0.08053 0.08592 0.09308 0.12334 Eigenvalues --- 0.14293 0.14875 0.15702 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16008 Eigenvalues --- 0.16048 0.16093 0.16159 0.16903 0.17322 Eigenvalues --- 0.17804 0.18902 0.20049 0.21995 0.22257 Eigenvalues --- 0.22715 0.22881 0.23446 0.23783 0.24217 Eigenvalues --- 0.24303 0.24655 0.24859 0.24945 0.25024 Eigenvalues --- 0.25075 0.25553 0.25864 0.26520 0.27369 Eigenvalues --- 0.27737 0.28695 0.29185 0.30263 0.30793 Eigenvalues --- 0.32142 0.33027 0.33979 0.34455 0.34483 Eigenvalues --- 0.34522 0.34568 0.34812 0.35042 0.35252 Eigenvalues --- 0.35399 0.35414 0.35428 0.35478 0.35535 Eigenvalues --- 0.35545 0.35624 0.35795 0.35900 0.36024 Eigenvalues --- 0.36512 0.41239 0.41742 0.42456 0.42782 Eigenvalues --- 0.42956 0.44828 0.45096 0.45745 0.46299 Eigenvalues --- 0.46750 0.47229 0.47613 0.47649 0.47925 Eigenvalues --- 0.48812 0.49130 0.49632 0.50600 0.52182 Eigenvalues --- 0.53348 0.54135 0.56241 0.56966 0.61694 Eigenvalues --- 0.63995 0.66595 1.26626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.47443321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55679 0.44321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 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-0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.635208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704276 2.570924 2 9 0 -3.564822 -1.109981 1.739312 3 9 0 -6.999549 -1.094730 -1.432819 4 8 0 -0.861947 0.278065 -1.256849 5 7 0 -2.124838 2.034349 0.723234 6 7 0 1.547884 -1.024377 0.235683 7 7 0 -1.821426 2.733847 -0.390123 8 7 0 -3.503564 3.733392 0.726718 9 7 0 8.642975 0.946347 -1.673448 10 6 0 -1.552119 -0.212992 -0.137299 11 6 0 -0.886019 -1.565475 0.263596 12 6 0 -1.425660 0.802116 1.021572 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803083 -2.517107 -0.931028 15 6 0 0.477278 -1.386074 0.874180 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505737 -0.250987 -1.770248 18 6 0 2.648436 -0.970085 1.060241 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837584 -0.460827 -2.112657 21 6 0 -3.129647 2.640726 1.372356 22 6 0 2.400716 -1.306940 2.367878 23 6 0 -5.712829 -0.887144 -1.126578 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678056 3.740845 -0.344516 26 6 0 5.121890 -0.592242 1.253813 27 6 0 4.010136 -0.145504 -0.841774 28 6 0 6.330835 -0.203717 0.702304 29 6 0 5.214311 0.244668 -1.404729 30 6 0 6.383950 0.218547 -0.633790 31 6 0 7.629340 0.619717 -1.207269 32 1 0 -1.530001 -2.010452 1.028558 33 1 0 -0.367223 1.031186 1.170265 34 1 0 -1.840325 0.404094 1.947704 35 1 0 -0.145411 -2.104230 -1.697322 36 1 0 -1.793418 -2.677836 -1.364706 37 1 0 -0.405315 -3.484079 -0.612453 38 1 0 -1.056708 1.232906 -1.319137 39 1 0 -2.797717 0.074430 -2.524080 40 1 0 -5.986096 -1.444433 0.944383 41 1 0 -5.195998 -0.299727 -3.123040 42 1 0 -3.543989 2.261824 2.296357 43 1 0 3.083541 -1.339297 3.204856 44 1 0 -2.698155 4.503507 -1.110940 45 1 0 5.101930 -0.923725 2.286719 46 1 0 3.099315 -0.127536 -1.429614 47 1 0 7.236914 -0.227464 1.298210 48 1 0 5.255668 0.571086 -2.438486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804414 7 N 5.922094 4.727466 6.523663 2.775370 1.349415 8 N 7.145109 4.948471 6.340053 4.780373 2.188069 9 N 9.346512 12.841562 15.776959 9.537488 11.084837 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377393 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387434 5.650163 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127949 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123665 5.183635 6.606418 25 C 7.063498 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715659 12.425770 6.547302 7.726290 27 C 4.971126 8.060534 11.066324 4.908043 6.696187 28 C 6.074675 9.991032 13.529663 7.470375 8.746872 29 C 6.288426 9.423016 12.287113 6.078149 7.848203 30 C 6.761767 10.313809 13.471495 7.272879 8.805573 31 C 8.186359 11.703993 14.730736 8.498302 10.043506 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269598 3.890121 7.435275 2.588982 2.072531 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933128 2.526415 5.187009 36 H 4.785422 3.902687 5.441935 3.101069 5.164690 37 H 3.825407 4.598872 7.061580 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417573 6.092135 4.873800 2.130833 43 H 2.446576 6.811837 11.101195 6.171672 6.683348 44 H 7.998420 6.355021 7.067237 4.609480 3.128838 45 H 4.431603 8.686019 12.661359 7.040526 7.963721 46 H 4.900507 7.444327 10.145073 3.985718 6.049815 47 H 6.774614 10.846699 14.521967 8.507375 9.648253 48 H 7.112147 9.903587 12.408733 6.237575 8.161463 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693258 12.691211 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424075 1.545775 13 C 4.665947 3.410363 4.382624 11.816239 1.533407 14 C 3.019355 5.376069 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293474 4.650957 12.916641 2.574844 17 C 5.491901 3.694711 4.702140 12.207956 2.546485 18 C 1.376248 5.983506 7.751196 6.861505 4.433053 19 C 6.846424 5.213526 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560918 3.841579 21 C 6.050148 2.196917 1.323096 12.277722 3.593238 22 C 2.313746 6.462276 7.934663 7.770162 4.805990 23 C 7.388677 5.366280 5.446550 14.482744 4.329510 24 C 2.452232 6.701665 8.602786 5.392137 5.542897 25 C 6.395509 1.322852 1.352428 11.736311 4.116249 26 C 3.741236 7.872422 9.663716 4.830544 6.827988 27 C 2.827724 6.519338 8.600099 4.831874 5.607096 28 C 4.875227 8.733959 10.593244 3.508965 7.927546 29 C 4.212376 7.531736 9.628895 3.510028 6.899305 30 C 5.068370 8.585704 10.581496 2.591095 7.963286 31 C 6.462915 9.718758 11.720787 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448681 2.159093 34 H 4.056045 3.300537 3.916810 11.104339 2.193421 35 H 2.787443 5.284391 7.157583 9.302812 2.826532 36 H 4.057028 5.498811 6.957191 11.052073 2.764093 37 H 3.253376 6.381020 7.967711 10.130445 3.498705 38 H 3.781097 1.923717 4.052784 9.710381 1.932044 39 H 5.263831 3.546748 4.945089 11.505357 2.707553 40 H 7.578889 6.048422 5.746322 15.052527 4.727222 41 H 7.568757 5.297088 5.826750 13.970368 4.711690 42 H 6.400989 3.226019 2.151955 12.884561 4.001867 43 H 3.357589 7.319363 8.675442 7.741403 5.824767 44 H 7.099277 2.102362 2.149127 11.899203 4.950428 45 H 4.104647 8.275033 9.908424 5.631970 7.117400 46 H 2.446319 5.786341 7.946983 5.651977 4.828376 47 H 5.842011 9.678500 11.461800 3.490787 8.905504 48 H 4.841937 7.678450 9.835795 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142203 26 C 6.166254 6.698401 8.332608 6.601813 4.727230 27 C 5.216369 5.823909 7.054960 5.366521 4.118810 28 C 7.357298 7.827952 9.436254 7.675437 5.974247 29 C 6.578294 7.091325 8.324561 6.637833 5.503837 30 C 7.539263 8.004423 9.437794 7.695817 6.303773 31 C 8.913465 9.327059 10.736869 9.001208 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761543 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180702 3.539687 1.090966 2.741553 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426255 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914100 6.384885 5.612516 43 H 4.945662 5.448418 7.188406 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352984 6.869392 8.599116 6.911002 4.857617 46 H 4.562622 5.229527 6.210443 4.602972 3.710318 47 H 8.297152 8.727929 10.419697 8.651793 6.871306 48 H 7.041766 7.527651 8.575419 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820676 4.493859 4.968097 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871492 4.318853 7.248291 5.537532 5.044198 26 C 9.122908 9.148626 2.509623 10.487865 10.513872 27 C 8.113223 7.573741 2.480287 9.413069 8.944088 28 C 10.318473 10.142677 3.778293 11.675641 11.520576 29 C 9.433834 8.741769 3.759709 10.716431 10.101459 30 C 10.463312 9.965837 4.270439 11.784956 11.338933 31 C 11.808582 11.183248 5.698989 13.115599 12.546374 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743501 34 H 2.891719 4.126244 4.777544 4.168835 5.120369 35 H 4.553598 3.838180 4.086076 5.572321 4.988964 36 H 3.356481 2.997682 5.341054 4.137355 3.839467 37 H 4.534306 4.626661 4.294586 5.495207 5.570967 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780477 7.093613 4.351199 5.340938 43 H 7.572336 8.327944 2.219235 8.914225 9.580807 44 H 5.757949 4.867452 7.953633 6.318820 5.497745 45 H 9.245021 9.539575 2.743361 10.613047 10.879463 46 H 7.351395 6.614982 2.666938 8.605739 7.973204 47 H 11.249336 11.172311 4.654271 12.615564 12.549181 48 H 9.774629 8.825224 4.627522 11.001998 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816103 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943992 0.000000 26 C 8.863069 3.026007 11.097043 1.402629 9.064737 27 C 7.977591 3.773730 9.755368 1.402182 7.751315 28 C 9.901542 4.408750 12.200890 2.424060 9.890172 29 C 9.114545 4.955438 10.989120 2.424701 8.696940 30 C 10.019985 5.215676 12.157198 2.801044 9.726778 31 C 11.246989 6.620589 13.427235 4.229613 10.804082 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646959 3.869983 34 H 2.644976 4.592451 5.110264 6.042229 4.134002 35 H 6.390868 4.862538 5.727408 4.886716 6.512241 36 H 6.128957 5.779472 4.315677 6.388857 6.559180 37 H 6.991043 4.636390 5.931113 5.351704 7.578699 38 H 3.677386 5.656738 5.119683 5.614997 3.141403 39 H 4.677421 7.270704 3.372761 7.413556 4.267015 40 H 5.003097 8.507870 2.161972 9.978245 6.284226 41 H 5.755402 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934025 5.131896 8.204526 3.148262 43 H 7.602785 1.080661 9.815390 2.947048 8.461789 44 H 3.134150 8.477143 6.176376 8.508769 1.081417 45 H 9.016664 2.729469 11.340677 2.164275 9.445093 46 H 7.369821 4.037323 8.850012 2.145964 7.037032 47 H 10.756281 5.069346 13.191308 3.407429 10.805214 48 H 9.440309 5.897362 11.142508 3.408302 8.796366 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724758 4.959252 6.827001 6.196993 7.035150 34 H 7.067291 6.504701 8.287840 7.812304 8.621904 35 H 6.224127 4.673023 7.163233 5.859142 7.011344 36 H 7.682957 6.353536 8.740554 7.592819 8.705896 37 H 6.511195 5.540296 7.606909 6.790541 7.733305 38 H 6.937313 5.272647 7.792682 6.348986 7.540691 39 H 8.799835 7.016081 9.685937 8.091633 9.375339 40 H 11.144923 10.237296 12.381630 11.568081 12.580706 41 H 11.211656 9.485825 12.145384 10.565202 11.855808 42 H 9.183139 8.526893 10.302040 9.719813 10.551053 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628698 8.166206 10.342556 8.990614 10.053516 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352664 3.259401 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252684 3.058808 4.254772 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524660 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309881 4.524474 4.584989 3.530555 40 H 13.938093 4.492687 6.144220 4.648776 6.444187 41 H 13.000187 5.796713 6.597035 6.121140 5.549535 42 H 11.824347 4.890379 3.588091 2.544640 6.823653 43 H 6.630903 5.145045 4.654730 5.372550 5.919679 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837138 5.914371 7.076223 6.693337 46 H 4.596624 5.569430 4.485408 6.007407 3.808836 47 H 2.673788 8.950450 7.708662 9.122333 8.184997 48 H 2.674431 8.045499 6.697140 8.343840 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942845 6.142395 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345861 4.639835 43 H 6.815960 5.598576 6.650143 8.331178 9.347679 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997227 6.729811 7.455339 9.302931 11.181115 46 H 5.517887 4.921032 4.374418 6.001136 9.482339 47 H 9.728429 8.524073 8.818580 10.742200 13.283606 48 H 7.835696 7.198992 6.444924 8.069140 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597209 0.000000 44 H 5.775709 4.165362 9.283989 0.000000 45 H 11.649129 9.214105 2.256008 10.091594 0.000000 46 H 8.468150 7.982817 4.790294 7.426895 4.295988 47 H 13.195832 11.109487 4.703400 11.264621 2.453586 48 H 10.510198 10.134658 6.341531 8.971601 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334068188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2850 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 718. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000610 -0.000002784 -0.000001890 2 9 0.000000442 -0.000002007 -0.000000292 3 9 -0.000000187 0.000001282 0.000000427 4 8 -0.000000272 0.000001255 0.000000531 5 7 0.000000076 -0.000001031 0.000002905 6 7 0.000000182 -0.000000194 -0.000001396 7 7 -0.000000068 0.000000359 0.000003129 8 7 0.000000181 -0.000001074 0.000004764 9 7 -0.000000268 0.000002106 -0.000000761 10 6 0.000000040 0.000000037 0.000000181 11 6 0.000000072 -0.000000300 -0.000001392 12 6 0.000000189 -0.000001230 0.000001248 13 6 -0.000000020 0.000000418 0.000000271 14 6 -0.000000088 0.000000937 -0.000002434 15 6 0.000000205 -0.000000970 -0.000001409 16 6 -0.000000023 -0.000000681 -0.000000007 17 6 -0.000000420 0.000001738 0.000000476 18 6 0.000000193 -0.000001089 -0.000001492 19 6 0.000000111 -0.000000377 0.000000007 20 6 -0.000000465 0.000002054 0.000000664 21 6 0.000000047 -0.000001347 0.000003557 22 6 0.000000543 -0.000002452 -0.000001797 23 6 -0.000000242 0.000000992 0.000000321 24 6 0.000000112 -0.000000412 -0.000001359 25 6 -0.000000396 0.000000397 0.000004823 26 6 0.000000354 -0.000001182 -0.000001591 27 6 -0.000000127 0.000001036 -0.000000982 28 6 0.000000210 -0.000000470 -0.000001650 29 6 -0.000000113 0.000001645 -0.000000638 30 6 0.000000015 0.000000936 -0.000001097 31 6 -0.000000758 0.000001358 -0.000000634 32 1 0.000000273 -0.000001172 -0.000001722 33 1 0.000000236 -0.000001268 0.000001264 34 1 0.000000394 -0.000002170 0.000000918 35 1 -0.000000281 0.000001790 -0.000002116 36 1 -0.000000203 0.000001381 -0.000002383 37 1 -0.000000015 0.000000625 -0.000003526 38 1 -0.000000322 0.000001400 0.000001638 39 1 -0.000000505 0.000002573 0.000000757 40 1 0.000000252 -0.000001226 -0.000000202 41 1 -0.000000640 0.000003134 0.000000865 42 1 0.000000449 -0.000002602 0.000003222 43 1 0.000000720 -0.000003329 -0.000001983 44 1 -0.000000355 0.000001021 0.000005468 45 1 0.000000497 -0.000002278 -0.000001951 46 1 -0.000000304 0.000001587 -0.000000690 47 1 0.000000227 -0.000001149 -0.000001667 48 1 -0.000000559 0.000002732 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000051 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -5.00D-12 DEPred=-2.64D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00084 0.00220 0.00273 0.00362 0.00540 Eigenvalues --- 0.00585 0.00991 0.01252 0.01464 0.01512 Eigenvalues --- 0.01804 0.01904 0.01959 0.02064 0.02074 Eigenvalues --- 0.02135 0.02143 0.02169 0.02175 0.02182 Eigenvalues --- 0.02186 0.02205 0.02211 0.02222 0.02239 Eigenvalues --- 0.02250 0.02269 0.02278 0.02295 0.02476 Eigenvalues --- 0.02516 0.02521 0.02926 0.03893 0.04149 Eigenvalues --- 0.04834 0.04951 0.05526 0.05618 0.05696 Eigenvalues --- 0.05832 0.05890 0.06494 0.06758 0.06963 Eigenvalues --- 0.07414 0.08137 0.08574 0.09326 0.12463 Eigenvalues --- 0.14701 0.14988 0.15723 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16055 0.16102 0.16186 0.16969 0.17324 Eigenvalues --- 0.17828 0.18914 0.19988 0.22001 0.22253 Eigenvalues --- 0.22751 0.22944 0.23462 0.23873 0.24218 Eigenvalues --- 0.24263 0.24667 0.24860 0.24946 0.25015 Eigenvalues --- 0.25158 0.25547 0.25867 0.26561 0.27413 Eigenvalues --- 0.27770 0.28749 0.29161 0.30220 0.30658 Eigenvalues --- 0.32127 0.33039 0.33699 0.34455 0.34487 Eigenvalues --- 0.34511 0.34531 0.34791 0.35018 0.35285 Eigenvalues --- 0.35401 0.35411 0.35453 0.35471 0.35534 Eigenvalues --- 0.35544 0.35619 0.35792 0.35896 0.36034 Eigenvalues --- 0.36391 0.41426 0.41797 0.42476 0.42879 Eigenvalues --- 0.42958 0.44985 0.45074 0.45765 0.46152 Eigenvalues --- 0.46729 0.47200 0.47593 0.47650 0.47959 Eigenvalues --- 0.48841 0.48952 0.49635 0.50418 0.52170 Eigenvalues --- 0.53371 0.54131 0.56400 0.56987 0.61559 Eigenvalues --- 0.64193 0.66560 1.26963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.05671920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52843 0.47157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 0.00000 -0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 -0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 -0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 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3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.130704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704308 2.570914 2 9 0 -3.564816 -1.109970 1.739319 3 9 0 -6.999559 -1.094714 -1.432795 4 8 0 -0.861949 0.278049 -1.256863 5 7 0 -2.124819 2.034347 0.723222 6 7 0 1.547880 -1.024384 0.235680 7 7 0 -1.821413 2.733838 -0.390141 8 7 0 -3.503532 3.733401 0.726711 9 7 0 8.642962 0.946392 -1.673427 10 6 0 -1.552118 -0.213001 -0.137308 11 6 0 -0.886023 -1.565486 0.263590 12 6 0 -1.425647 0.802111 1.021560 13 6 0 -3.028448 -0.454671 -0.474032 14 6 0 -0.803090 -2.517119 -0.931034 15 6 0 0.477275 -1.386090 0.874174 16 6 0 -3.962272 -0.887620 0.467566 17 6 0 -3.505745 -0.250994 -1.770246 18 6 0 2.648432 -0.970097 1.060239 19 6 0 -5.297763 -1.109795 0.177574 20 6 0 -4.837594 -0.460827 -2.112647 21 6 0 -3.129618 2.640734 1.372350 22 6 0 2.400712 -1.306967 2.367872 23 6 0 -5.712837 -0.887134 -1.126561 24 6 0 3.943313 -0.567492 0.493734 25 6 0 -2.678034 3.740843 -0.344531 26 6 0 5.121883 -0.592240 1.253818 27 6 0 4.010130 -0.145497 -0.841769 28 6 0 6.330826 -0.203703 0.702313 29 6 0 5.214304 0.244686 -1.404719 30 6 0 6.383941 0.218569 -0.633779 31 6 0 7.629329 0.619751 -1.207252 32 1 0 -1.530007 -2.010460 1.028552 33 1 0 -0.367208 1.031175 1.170246 34 1 0 -1.840309 0.404093 1.947695 35 1 0 -0.145414 -2.104247 -1.697327 36 1 0 -1.793426 -2.677843 -1.364713 37 1 0 -0.405328 -3.484093 -0.612457 38 1 0 -1.056707 1.232890 -1.319153 39 1 0 -2.797726 0.074415 -2.524083 40 1 0 -5.986096 -1.444411 0.944404 41 1 0 -5.196013 -0.299730 -3.123029 42 1 0 -3.543953 2.261841 2.296357 43 1 0 3.083537 -1.339330 3.204850 44 1 0 -2.698135 4.503501 -1.110958 45 1 0 5.101923 -0.923727 2.286722 46 1 0 3.099310 -0.127532 -1.429610 47 1 0 7.236904 -0.227447 1.298221 48 1 0 5.255661 0.571110 -2.438475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601779 4.267222 6.291716 0.000000 5 N 5.064546 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329907 8.709045 3.119502 4.804399 7 N 5.922108 4.727463 6.523659 2.775369 1.349415 8 N 7.145119 4.948472 6.340060 4.780375 2.188069 9 N 9.346511 12.841546 15.776961 9.537481 11.084796 10 C 3.853963 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092119 6.361971 2.389765 3.834667 12 C 3.662127 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091207 6.377400 2.814710 5.019897 15 C 1.747558 4.142851 7.830074 3.017316 4.300356 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251812 9.965665 4.387437 5.650150 19 C 6.530187 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946314 3.793659 6.066207 4.199687 1.341154 22 C 1.711045 6.001784 10.141757 5.127957 5.860861 23 C 7.489513 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630056 11.123665 5.183635 6.606395 25 C 7.063511 5.353428 6.575903 4.015153 2.087647 26 C 4.700494 8.715646 12.425769 6.547302 7.726266 27 C 4.971126 8.060523 11.066327 4.908040 6.696158 28 C 6.074675 9.991017 13.529662 7.470373 8.746842 29 C 6.288426 9.423004 12.287116 6.078143 7.848168 30 C 6.761767 10.313795 13.471496 7.272874 8.805538 31 C 8.186358 11.703978 14.730738 8.498296 10.043467 32 H 2.768738 2.335919 6.067357 3.302529 4.099694 33 H 3.269614 3.890121 7.435275 2.588982 2.072531 34 H 3.396708 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948881 6.933141 2.526413 5.187008 36 H 4.785418 3.902699 5.441945 3.101061 5.164690 37 H 3.825398 4.598877 7.061584 3.844148 5.932442 38 H 5.198065 4.597157 6.383428 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852158 40 H 6.933463 2.570280 2.607771 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850990 3.417577 6.092146 4.873802 2.130833 43 H 2.446576 6.811827 11.101190 6.171682 6.683349 44 H 7.998434 6.355019 7.067237 4.609480 3.128838 45 H 4.431603 8.686006 12.661356 7.040528 7.963702 46 H 4.900507 7.444317 10.145078 3.985713 6.049788 47 H 6.774614 10.846684 14.521965 8.507373 9.648222 48 H 7.112147 9.903575 12.408738 6.237567 8.161426 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956608 2.253000 0.000000 9 N 7.607158 10.693219 12.691155 0.000000 10 C 3.226058 2.969899 4.486495 10.375140 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577087 2.425098 3.605136 10.424042 1.545775 13 C 4.665945 3.410361 4.382629 11.816233 1.533408 14 C 3.019361 5.376067 7.007817 10.088358 2.549511 15 C 1.297960 4.884287 6.486737 8.866182 2.552972 16 C 5.516724 4.293471 4.650960 12.916631 2.574844 17 C 5.491902 3.694710 4.702148 12.207956 2.546485 18 C 1.376248 5.983498 7.751180 6.861505 4.433050 19 C 6.846422 5.213523 5.193974 14.212598 3.864356 20 C 6.826896 4.719137 5.237673 13.560921 3.841579 21 C 6.050132 2.196917 1.323096 12.277671 3.593241 22 C 2.313746 6.462282 7.934660 7.770162 4.805992 23 C 7.388677 5.366277 5.446558 14.482743 4.329510 24 C 2.452232 6.701647 8.602759 5.392137 5.542891 25 C 6.395496 1.322853 1.352428 11.736263 4.116249 26 C 3.741236 7.872404 9.663684 4.830544 6.827982 27 C 2.827723 6.519312 8.600064 4.831874 5.607088 28 C 4.875227 8.733934 10.593204 3.508965 7.927538 29 C 4.212376 7.531703 9.628852 3.510028 6.899295 30 C 5.068370 8.585672 10.581451 2.591095 7.963276 31 C 6.462915 9.718722 11.720735 1.162525 9.281015 32 H 3.327819 4.960440 6.080941 10.933113 2.142563 33 H 2.960793 2.729209 4.163566 9.448642 2.159093 34 H 4.056028 3.300537 3.916810 11.104305 2.193421 35 H 2.787447 5.284389 7.157587 9.302823 2.826533 36 H 4.057032 5.498805 6.957195 11.052085 2.764091 37 H 3.253387 6.381018 7.967714 10.130470 3.498705 38 H 3.781093 1.923716 4.052785 9.710364 1.932044 39 H 5.263834 3.546748 4.945098 11.505360 2.707553 40 H 7.578886 6.048418 5.746325 15.052519 4.727223 41 H 7.568761 5.297087 5.826760 13.970376 4.711690 42 H 6.400970 3.226019 2.151955 12.884506 4.001871 43 H 3.357589 7.319371 8.675440 7.741403 5.824769 44 H 7.099266 2.102362 2.149127 11.899154 4.950428 45 H 4.104647 8.275020 9.908397 5.631970 7.117396 46 H 2.446318 5.786315 7.946952 5.651977 4.828367 47 H 5.842011 9.678475 11.461758 3.490786 8.905496 48 H 4.841936 7.678413 9.835748 3.492842 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819918 4.485908 17 C 3.567537 3.637309 1.396233 3.625457 4.913842 18 C 3.671718 4.443009 5.903103 4.274512 2.218466 19 C 4.436046 4.400111 2.450218 4.838559 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166444 21 C 4.894421 2.531227 3.605676 6.109154 5.428919 22 C 3.911198 4.571847 6.186971 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565980 7.039514 5.325350 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698380 8.332604 6.601821 4.727230 27 C 5.216369 5.823884 7.054957 5.366531 4.118810 28 C 7.357299 7.827927 9.436249 7.675447 5.974248 29 C 6.578295 7.091297 8.324556 6.637844 5.503837 30 C 7.539264 8.004394 9.437788 7.695828 6.303773 31 C 8.913465 9.327028 10.736863 9.001220 7.714118 32 H 1.094479 2.814515 2.631266 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830886 4.230412 3.119038 35 H 2.164245 4.180700 3.539695 1.090966 2.741552 36 H 2.170734 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744708 39 H 3.756994 3.870882 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083814 2.871087 3.914107 6.384891 5.612511 43 H 4.945662 5.448418 7.188405 5.796430 3.496690 44 H 6.481183 4.457258 5.009815 7.274109 6.979344 45 H 6.352985 6.869376 8.599112 6.911008 4.857617 46 H 4.562622 5.229503 6.210440 4.602981 3.710317 47 H 8.297153 8.727904 10.419691 8.651802 6.871306 48 H 7.041767 7.527620 8.575414 6.965487 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811948 0.000000 19 C 1.384556 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736474 4.287129 6.820658 4.493864 4.968106 22 C 6.653915 7.288713 1.372863 8.006423 8.554769 23 C 2.367640 2.385427 8.642904 1.386590 1.385696 24 C 7.912106 7.791934 1.469603 9.262372 9.160181 25 C 4.871492 4.318857 7.248280 5.537532 5.044201 26 C 9.122900 9.148626 2.509623 10.487859 10.513873 27 C 8.113218 7.573743 2.480287 9.413066 8.944092 28 C 10.318464 10.142677 3.778293 11.675634 11.520578 29 C 9.433827 8.741770 3.759709 10.716427 10.101463 30 C 10.463304 9.965838 4.270439 11.784950 11.338936 31 C 11.808573 11.183248 5.698989 13.115593 12.546376 32 H 2.737039 3.851302 4.306125 3.966276 4.817532 33 H 4.135216 4.487857 3.620949 5.466216 5.743501 34 H 2.891718 4.126245 4.777528 4.168834 5.120369 35 H 4.553607 3.838188 4.086078 5.572332 4.988975 36 H 3.356492 2.997681 5.341057 4.137367 3.839469 37 H 4.534310 4.626661 4.294594 5.495213 5.570968 38 H 4.016371 2.898824 4.923689 5.070988 4.218224 39 H 3.351364 1.084183 6.602955 3.866716 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665866 4.780487 7.093592 4.351209 5.340949 43 H 7.572331 8.327946 2.219235 8.914218 9.580807 44 H 5.757948 4.867454 7.953624 6.318819 5.497747 45 H 9.245013 9.539576 2.743361 10.613039 10.879463 46 H 7.351390 6.614984 2.666938 8.605737 7.973209 47 H 11.249326 11.172311 4.654271 12.615556 12.549182 48 H 9.774622 8.825226 4.627522 11.001996 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036213 8.844038 0.000000 24 C 7.816075 2.537485 9.796364 0.000000 25 C 2.088504 7.657100 5.589255 7.943970 0.000000 26 C 8.863037 3.026007 11.097041 1.402629 9.064713 27 C 7.977557 3.773730 9.755369 1.402182 7.751285 28 C 9.901503 4.408750 12.200888 2.424060 9.890140 29 C 9.114504 4.955438 10.989122 2.424701 8.696902 30 C 10.019942 5.215676 12.157198 2.801043 9.726740 31 C 11.246940 6.620589 13.427234 4.229612 10.804038 32 H 4.930574 4.211798 4.837607 5.685544 6.023355 33 H 3.203504 3.816097 6.126254 4.646933 3.869983 34 H 2.644977 4.592443 5.110264 6.042206 4.134003 35 H 6.390871 4.862536 5.727420 4.886722 6.512242 36 H 6.128964 5.779471 4.315686 6.388863 6.559179 37 H 6.991046 4.636389 5.931117 5.351719 7.578699 38 H 3.677387 5.656746 5.119682 5.614992 3.141404 39 H 4.677429 7.270709 3.372761 7.413560 4.267020 40 H 5.003101 8.507862 2.161972 9.978239 6.284225 41 H 5.755411 9.427341 2.144303 9.832596 5.512395 42 H 1.081213 6.934014 5.131907 8.204494 3.148262 43 H 7.602780 1.080661 9.815386 2.947048 8.461794 44 H 3.134150 8.477148 6.176376 8.508750 1.081417 45 H 9.016636 2.729469 11.340674 2.164275 9.445075 46 H 7.369791 4.037323 8.850015 2.145964 7.037003 47 H 10.756241 5.069346 13.191306 3.407429 10.805181 48 H 9.440266 5.897362 11.142510 3.408302 8.796324 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724734 4.959219 6.826972 6.196958 7.035115 34 H 7.067266 6.504675 8.287812 7.812275 8.621874 35 H 6.224133 4.673032 7.163241 5.859153 7.011354 36 H 7.682964 6.353543 8.740562 7.592828 8.705905 37 H 6.511210 5.540314 7.606928 6.790562 7.733326 38 H 6.937308 5.272636 7.792674 6.348972 7.540678 39 H 8.799839 7.016085 9.685941 8.091637 9.375342 40 H 11.144915 10.237292 12.381621 11.568076 12.580699 41 H 11.211660 9.485832 12.145389 10.565210 11.855814 42 H 9.183103 8.526857 10.301997 9.719771 10.551007 43 H 2.918822 4.319599 4.254083 5.319530 5.296676 44 H 9.628676 8.166178 10.342526 8.990577 10.053479 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352627 3.259405 0.000000 34 H 9.983699 2.602149 1.779799 0.000000 35 H 8.252695 3.058808 4.254766 4.738208 0.000000 36 H 9.984349 2.498501 4.713484 4.524663 1.776397 37 H 9.041628 2.475764 4.854599 4.871503 1.774394 38 H 8.708369 4.031755 2.590986 3.460236 3.479936 39 H 10.524016 4.309876 4.524475 4.584990 3.530560 40 H 13.938085 4.492685 6.144220 4.648776 6.444198 41 H 13.000194 5.796708 6.597035 6.121140 5.549546 42 H 11.824296 4.890385 3.588088 2.544641 6.823657 43 H 6.630903 5.145044 4.654734 5.372543 5.919675 44 H 11.034006 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914352 7.076202 6.693341 46 H 4.596624 5.569430 4.485376 6.007383 3.808845 47 H 2.673788 8.950452 7.708633 9.122305 8.185004 48 H 2.674430 8.045500 6.697102 8.343810 6.072762 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813901 0.000000 39 H 3.150823 4.694770 2.413518 0.000000 40 H 4.942860 6.142401 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392829 7.164351 4.507444 5.345870 4.639843 43 H 6.815959 5.598573 6.650153 8.331183 9.347669 44 H 7.242554 8.325090 3.665314 4.650122 7.100201 45 H 7.997233 6.729824 7.455338 9.302935 11.181105 46 H 5.517894 4.921049 4.374405 6.001140 9.482337 47 H 9.728438 8.524092 8.818572 10.742203 13.283596 48 H 7.835705 7.199014 6.444906 8.069143 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217772 0.000000 43 H 10.472525 7.597198 0.000000 44 H 5.775712 4.165362 9.283997 0.000000 45 H 11.649132 9.214072 2.256007 10.091577 0.000000 46 H 8.468158 7.982786 4.790295 7.426868 4.295988 47 H 13.195836 11.109442 4.703400 11.264590 2.453586 48 H 10.510207 10.134614 6.341531 8.971558 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338714552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3235 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2416 764. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000613 -0.000002741 -0.000001898 2 9 0.000000384 -0.000001993 -0.000000395 3 9 -0.000000334 0.000001254 0.000000372 4 8 -0.000000248 0.000001342 0.000000596 5 7 0.000000101 -0.000000712 0.000002543 6 7 -0.000000007 -0.000000240 -0.000001310 7 7 -0.000000269 0.000000280 0.000003614 8 7 -0.000000156 -0.000000796 0.000004833 9 7 -0.000000437 0.000002027 -0.000000697 10 6 -0.000000096 0.000000097 0.000000211 11 6 0.000000143 -0.000000352 -0.000001370 12 6 0.000000178 -0.000001100 0.000001258 13 6 -0.000000156 0.000000341 0.000000226 14 6 -0.000000120 0.000000942 -0.000002421 15 6 0.000000236 -0.000000906 -0.000001517 16 6 0.000000266 -0.000000625 -0.000000048 17 6 -0.000000308 0.000001752 0.000000650 18 6 0.000000322 -0.000001087 -0.000001493 19 6 0.000000066 -0.000000410 0.000000055 20 6 -0.000000384 0.000002086 0.000000577 21 6 0.000000352 -0.000001824 0.000003600 22 6 0.000000515 -0.000002435 -0.000001791 23 6 -0.000000192 0.000000979 0.000000370 24 6 0.000000121 -0.000000414 -0.000001335 25 6 0.000000007 0.000000156 0.000004527 26 6 0.000000279 -0.000001184 -0.000001609 27 6 -0.000000195 0.000001013 -0.000000894 28 6 0.000000126 -0.000000589 -0.000001371 29 6 -0.000000388 0.000001653 -0.000000793 30 6 -0.000000192 0.000000841 -0.000000984 31 6 -0.000000051 0.000001609 -0.000000945 32 1 0.000000303 -0.000001163 -0.000001738 33 1 0.000000187 -0.000001303 0.000001271 34 1 0.000000408 -0.000002153 0.000000895 35 1 -0.000000288 0.000001776 -0.000002125 36 1 -0.000000183 0.000001369 -0.000002387 37 1 -0.000000007 0.000000612 -0.000003548 38 1 -0.000000310 0.000001314 0.000001617 39 1 -0.000000561 0.000002578 0.000000770 40 1 0.000000241 -0.000001244 -0.000000178 41 1 -0.000000655 0.000003134 0.000000861 42 1 0.000000375 -0.000002580 0.000003274 43 1 0.000000726 -0.000003338 -0.000001979 44 1 -0.000000411 0.000001114 0.000005463 45 1 0.000000518 -0.000002286 -0.000001970 46 1 -0.000000293 0.000001609 -0.000000701 47 1 0.000000299 -0.000001163 -0.000001666 48 1 -0.000000524 0.000002759 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001491 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 0.000000035 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -8.00D-11 DEPred=-4.13D-12 R= 1.94D+01 Trust test= 1.94D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00184 0.00277 0.00369 0.00544 Eigenvalues --- 0.00582 0.00991 0.01263 0.01453 0.01512 Eigenvalues --- 0.01802 0.01902 0.01968 0.02063 0.02073 Eigenvalues --- 0.02136 0.02143 0.02164 0.02175 0.02183 Eigenvalues --- 0.02185 0.02206 0.02211 0.02220 0.02239 Eigenvalues --- 0.02249 0.02269 0.02278 0.02296 0.02471 Eigenvalues --- 0.02516 0.02528 0.02927 0.03878 0.04233 Eigenvalues --- 0.04856 0.04942 0.05525 0.05617 0.05699 Eigenvalues --- 0.05855 0.05883 0.06502 0.06753 0.06970 Eigenvalues --- 0.07429 0.08103 0.08594 0.09332 0.12504 Eigenvalues --- 0.14757 0.15250 0.15715 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16057 0.16093 0.16172 0.16957 0.17414 Eigenvalues --- 0.17796 0.18921 0.20190 0.21990 0.22279 Eigenvalues --- 0.22753 0.22986 0.23454 0.23850 0.24201 Eigenvalues --- 0.24314 0.24665 0.24867 0.24952 0.25023 Eigenvalues --- 0.25164 0.25572 0.25870 0.26572 0.27415 Eigenvalues --- 0.27853 0.28757 0.29219 0.30425 0.30812 Eigenvalues --- 0.32130 0.33057 0.33824 0.34452 0.34487 Eigenvalues --- 0.34525 0.34554 0.34803 0.35033 0.35254 Eigenvalues --- 0.35404 0.35413 0.35457 0.35475 0.35544 Eigenvalues --- 0.35554 0.35629 0.35797 0.35900 0.36049 Eigenvalues --- 0.36407 0.41464 0.41902 0.42503 0.42828 Eigenvalues --- 0.42961 0.44855 0.45170 0.45776 0.46331 Eigenvalues --- 0.46740 0.47167 0.47609 0.47651 0.47963 Eigenvalues --- 0.48792 0.49079 0.49656 0.50561 0.52104 Eigenvalues --- 0.53417 0.54121 0.56483 0.56961 0.61558 Eigenvalues --- 0.64191 0.66458 1.27069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.54792562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93863279D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 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0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -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 0.000038 0.000004 NO Predicted change in Energy=-7.077905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704252 2.570929 2 9 0 -3.564826 -1.109993 1.739305 3 9 0 -6.999540 -1.094740 -1.432842 4 8 0 -0.861944 0.278082 -1.256836 5 7 0 -2.124853 2.034350 0.723250 6 7 0 1.547887 -1.024372 0.235683 7 7 0 -1.821438 2.733857 -0.390100 8 7 0 -3.503592 3.733382 0.726733 9 7 0 8.642986 0.946305 -1.673467 10 6 0 -1.552120 -0.212984 -0.137293 11 6 0 -0.886016 -1.565467 0.263599 12 6 0 -1.425670 0.802118 1.021585 13 6 0 -3.028445 -0.454665 -0.474034 14 6 0 -0.803077 -2.517094 -0.931029 15 6 0 0.477281 -1.386063 0.874182 16 6 0 -3.962272 -0.887634 0.467550 17 6 0 -3.505731 -0.250978 -1.770249 18 6 0 2.648440 -0.970075 1.060241 19 6 0 -5.297759 -1.109821 0.177543 20 6 0 -4.837575 -0.460822 -2.112665 21 6 0 -3.129672 2.640715 1.372368 22 6 0 2.400717 -1.306919 2.367881 23 6 0 -5.712823 -0.887150 -1.126593 24 6 0 3.943323 -0.567490 0.493729 25 6 0 -2.678074 3.740848 -0.344494 26 6 0 5.121891 -0.592222 1.253816 27 6 0 4.010146 -0.145532 -0.841786 28 6 0 6.330838 -0.203707 0.702302 29 6 0 5.214322 0.244628 -1.404745 30 6 0 6.383958 0.218526 -0.633801 31 6 0 7.629350 0.619685 -1.207285 32 1 0 -1.529997 -2.010448 1.028559 33 1 0 -0.367235 1.031192 1.170283 34 1 0 -1.840337 0.404090 1.947713 35 1 0 -0.145408 -2.104212 -1.697323 36 1 0 -1.793412 -2.677828 -1.364705 37 1 0 -0.405303 -3.484065 -0.612457 38 1 0 -1.056710 1.232922 -1.319120 39 1 0 -2.797710 0.074447 -2.524077 40 1 0 -5.986095 -1.444453 0.944364 41 1 0 -5.195986 -0.299717 -3.123049 42 1 0 -3.544018 2.261805 2.296362 43 1 0 3.083541 -1.339270 3.204860 44 1 0 -2.698173 4.503515 -1.110913 45 1 0 5.101928 -0.923680 2.286729 46 1 0 3.099326 -0.127579 -1.429630 47 1 0 7.236914 -0.227440 1.298213 48 1 0 5.255683 0.571024 -2.438509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433146 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601759 4.267222 6.291717 0.000000 5 N 5.064522 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329920 8.709044 3.119502 4.804427 7 N 5.922079 4.727468 6.523665 2.775371 1.349415 8 N 7.145097 4.948468 6.340046 4.780371 2.188069 9 N 9.346512 12.841575 15.776957 9.537494 11.084874 10 C 3.853951 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389765 3.834667 12 C 3.662105 2.957581 6.378895 2.404912 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915736 4.091194 6.377386 2.814717 5.019897 15 C 1.747558 4.142859 7.830075 3.017307 4.300360 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613636 3.610052 2.744651 3.653367 18 C 2.535651 6.251830 9.965667 4.387430 5.650173 19 C 6.530196 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650501 21 C 5.946295 3.793654 6.066193 4.199682 1.341154 22 C 1.711045 6.001799 10.141763 5.127940 5.860859 23 C 7.489519 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630077 11.123665 5.183634 6.606437 25 C 7.063484 5.353430 6.575901 4.015152 2.087647 26 C 4.700494 8.715667 12.425770 6.547297 7.726298 27 C 4.971126 8.060547 11.066324 4.908052 6.696225 28 C 6.074675 9.991041 13.529662 7.470372 8.746888 29 C 6.288426 9.423029 12.287112 6.078158 7.848245 30 C 6.761767 10.313821 13.471494 7.272882 8.805604 31 C 8.186359 11.704006 14.730735 8.498307 10.043541 32 H 2.768742 2.335917 6.067365 3.302529 4.099690 33 H 3.269582 3.890122 7.435275 2.588981 2.072531 34 H 3.396694 2.304288 6.347599 3.352949 2.058642 35 H 4.379234 4.948868 6.933117 2.526416 5.187009 36 H 4.785426 3.902677 5.441928 3.101076 5.164690 37 H 3.825417 4.598868 7.061577 3.844151 5.932442 38 H 5.198040 4.597158 6.383430 0.976490 2.440183 39 H 6.457642 4.490856 4.495906 2.322618 3.852153 40 H 6.933475 2.570280 2.607772 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850978 3.417568 6.092125 4.873797 2.130833 43 H 2.446576 6.811843 11.101198 6.171663 6.683342 44 H 7.998405 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686025 12.661359 7.040516 7.963716 46 H 4.900507 7.444341 10.145073 3.985735 6.049865 47 H 6.774614 10.846707 14.521966 8.507370 9.648262 48 H 7.112147 9.903602 12.408731 6.237590 8.161516 6 7 8 9 10 6 N 0.000000 7 N 5.086083 0.000000 8 N 6.956637 2.253000 0.000000 9 N 7.607157 10.693294 12.691261 0.000000 10 C 3.226067 2.969902 4.486490 10.375161 0.000000 11 C 2.493481 4.448204 5.928237 10.043062 1.560005 12 C 3.577115 2.425098 3.605136 10.424103 1.545775 13 C 4.665949 3.410364 4.382619 11.816245 1.533407 14 C 3.019350 5.376072 7.007811 10.088333 2.549511 15 C 1.297959 4.884286 6.486741 8.866182 2.552972 16 C 5.516731 4.293476 4.650952 12.916649 2.574843 17 C 5.491900 3.694712 4.702133 12.207956 2.546485 18 C 1.376248 5.983511 7.751208 6.861506 4.433055 19 C 6.846426 5.213529 5.193964 14.212609 3.864356 20 C 6.826892 4.719140 5.237656 13.560915 3.841579 21 C 6.050163 2.196917 1.323096 12.277768 3.593235 22 C 2.313746 6.462269 7.934662 7.770163 4.805987 23 C 7.388677 5.366283 5.446544 14.482744 4.329510 24 C 2.452232 6.701680 8.602810 5.392137 5.542902 25 C 6.395521 1.322852 1.352428 11.736356 4.116248 26 C 3.741237 7.872425 9.663728 4.830544 6.827989 27 C 2.827723 6.519376 8.600144 4.831874 5.607108 28 C 4.875227 8.733969 10.593266 3.508965 7.927549 29 C 4.212375 7.531778 9.628947 3.510028 6.899318 30 C 5.068370 8.585732 10.581536 2.591095 7.963295 31 C 6.462915 9.718791 11.720833 1.162525 9.281035 32 H 3.327817 4.960440 6.080935 10.933111 2.142563 33 H 2.960830 2.729206 4.163568 9.448714 2.159093 34 H 4.056059 3.300536 3.916810 11.104368 2.193421 35 H 2.787439 5.284394 7.157580 9.302800 2.826531 36 H 4.057024 5.498815 6.957187 11.052062 2.764094 37 H 3.253365 6.381021 7.967708 10.130422 3.498706 38 H 3.781100 1.923718 4.052783 9.710397 1.932044 39 H 5.263829 3.546748 4.945082 11.505355 2.707554 40 H 7.578891 6.048424 5.746317 15.052534 4.727222 41 H 7.568754 5.297089 5.826741 13.970361 4.711690 42 H 6.401004 3.226019 2.151955 12.884609 4.001864 43 H 3.357589 7.319352 8.675439 7.741405 5.824763 44 H 7.099288 2.102362 2.149127 11.899248 4.950428 45 H 4.104648 8.275022 9.908421 5.631970 7.117397 46 H 2.446317 5.786393 7.947040 5.651977 4.828393 47 H 5.842011 9.678503 11.461814 3.490787 8.905505 48 H 4.841936 7.678506 9.835861 3.492842 7.228862 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156644 3.097833 1.395018 3.819905 4.485913 17 C 3.567538 3.637307 1.396233 3.625454 4.913840 18 C 3.671717 4.443032 5.903106 4.274505 2.218466 19 C 4.436045 4.400112 2.450218 4.838545 5.823461 20 C 4.741486 4.802045 2.440923 4.679924 6.166443 21 C 4.894417 2.531226 3.605665 6.109147 5.428926 22 C 3.911198 4.571848 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176926 6.524523 24 C 4.936743 5.566017 7.039520 5.325336 3.581655 25 C 5.633669 3.474309 4.212110 6.559076 6.142203 26 C 6.166254 6.698409 8.332609 6.601813 4.727231 27 C 5.216367 5.823941 7.054967 5.366506 4.118810 28 C 7.357298 7.827965 9.436256 7.675433 5.974248 29 C 6.578293 7.091358 8.324568 6.637817 5.503836 30 C 7.539263 8.004447 9.437798 7.695807 6.303773 31 C 8.913464 9.327086 10.736875 9.001196 7.714118 32 H 1.094479 2.814510 2.631272 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146783 2.577597 34 H 2.761543 1.089995 2.830886 4.230411 3.119049 35 H 2.164246 4.180704 3.539681 1.090966 2.741554 36 H 2.170735 4.235521 2.694634 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718578 38 H 3.219490 2.408448 2.729443 3.778567 3.744701 39 H 3.756997 3.870880 2.129759 3.637644 4.940325 40 H 5.146736 5.084341 3.426255 5.615276 6.464021 41 H 5.625597 5.710282 3.426299 5.386963 7.024526 42 H 5.083808 2.871087 3.914092 6.384879 5.612520 43 H 4.945662 5.448415 7.188405 5.796434 3.496690 44 H 6.481183 4.457258 5.009814 7.274112 6.979343 45 H 6.352986 6.869390 8.599114 6.911008 4.857618 46 H 4.562619 5.229568 6.210453 4.602949 3.710317 47 H 8.297153 8.727937 10.419697 8.651792 6.871306 48 H 7.041764 7.527691 8.575428 6.965454 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811945 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736464 4.287114 6.820689 4.493854 4.968090 22 C 6.653923 7.288708 1.372863 8.006432 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912118 7.791931 1.469603 9.262380 9.160177 25 C 4.871492 4.318851 7.248299 5.537532 5.044195 26 C 9.122911 9.148622 2.509623 10.487868 10.513868 27 C 8.113231 7.573742 2.480287 9.413074 8.944087 28 C 10.318478 10.142674 3.778293 11.675644 11.520573 29 C 9.433843 8.741770 3.759709 10.716436 10.101457 30 C 10.463319 9.965837 4.270439 11.784960 11.338931 31 C 11.808590 11.183247 5.698989 13.115604 12.546371 32 H 2.737043 3.851310 4.306125 3.966281 4.817541 33 H 4.135217 4.487856 3.620977 5.466217 5.743500 34 H 2.891719 4.126244 4.777557 4.168835 5.120369 35 H 4.553591 3.838173 4.086075 5.572312 4.988955 36 H 3.356472 2.997683 5.341052 4.137345 3.839464 37 H 4.534303 4.626661 4.294579 5.495204 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602947 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841888 2.165503 8.915398 3.400079 1.084108 42 H 3.665850 4.780468 7.093629 4.351191 5.340928 43 H 7.572340 8.327941 2.219235 8.914229 9.580805 44 H 5.757949 4.867450 7.953639 6.318821 5.497743 45 H 9.245023 9.539571 2.743362 10.613049 10.879459 46 H 7.351404 6.614985 2.666938 8.605744 7.973204 47 H 11.249339 11.172307 4.654271 12.615567 12.549177 48 H 9.774638 8.825227 4.627522 11.002004 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036199 8.844043 0.000000 24 C 7.816127 2.537486 9.796366 0.000000 25 C 2.088504 7.657092 5.589253 7.944010 0.000000 26 C 8.863082 3.026008 11.097043 1.402629 9.064743 27 C 7.977634 3.773731 9.755369 1.402182 7.751357 28 C 9.901564 4.408750 12.200890 2.424060 9.890187 29 C 9.114593 4.955439 10.989121 2.424701 8.696988 30 C 10.020023 5.215677 12.157198 2.801044 9.726812 31 C 11.247031 6.620590 13.427235 4.229613 10.804123 32 H 4.930566 4.211799 4.837615 5.685543 6.023352 33 H 3.203507 3.816093 6.126254 4.646980 3.869982 34 H 2.644976 4.592454 5.110264 6.042247 4.134002 35 H 6.390865 4.862542 5.727398 4.886711 6.512240 36 H 6.128952 5.779474 4.315670 6.388852 6.559181 37 H 6.991040 4.636392 5.931111 5.351692 7.578698 38 H 3.677385 5.656728 5.119684 5.615001 3.141403 39 H 4.677414 7.270699 3.372761 7.413552 4.267011 40 H 5.003093 8.507875 2.161973 9.978250 6.284227 41 H 5.755395 9.427337 2.144303 9.832587 5.512387 42 H 1.081213 6.934030 5.131886 8.204551 3.148262 43 H 7.602784 1.080661 9.815392 2.947049 8.461781 44 H 3.134150 8.477136 6.176376 8.508786 1.081417 45 H 9.016663 2.729469 11.340677 2.164275 9.445084 46 H 7.369875 4.037324 8.850014 2.145964 7.037088 47 H 10.756297 5.069346 13.191308 3.407429 10.805221 48 H 9.440369 5.897363 11.142509 3.408302 8.796430 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137530 8.072390 7.516127 8.388233 33 H 5.724768 4.959291 6.827017 6.197034 7.035180 34 H 7.067302 6.504731 8.287856 7.812337 8.621930 35 H 6.224128 4.673007 7.163231 5.859126 7.011334 36 H 7.682957 6.353523 8.740551 7.592805 8.705887 37 H 6.511191 5.540269 7.606900 6.790512 7.733285 38 H 6.937310 5.272666 7.792683 6.349007 7.540703 39 H 8.799830 7.016081 9.685932 8.091632 9.375336 40 H 11.144928 10.237302 12.381635 11.568087 12.580712 41 H 11.211650 9.485821 12.145378 10.565197 11.855802 42 H 9.183156 8.526936 10.302065 9.719861 10.551092 43 H 2.918822 4.319600 4.254084 5.319531 5.296678 44 H 9.628702 8.166248 10.342569 8.990664 10.053550 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352697 3.259398 0.000000 34 H 9.983760 2.602143 1.779798 0.000000 35 H 8.252673 3.058808 4.254777 4.738211 0.000000 36 H 9.984328 2.498499 4.713489 4.524658 1.776397 37 H 9.041583 2.475766 4.854602 4.871503 1.774394 38 H 8.708398 4.031755 2.590984 3.460236 3.479939 39 H 10.524010 4.309885 4.524474 4.584989 3.530550 40 H 13.938099 4.492689 6.144221 4.648777 6.444177 41 H 13.000181 5.796717 6.597034 6.121140 5.549526 42 H 11.824392 4.890373 3.588093 2.544640 6.823648 43 H 6.630905 5.145046 4.654724 5.372551 5.919683 44 H 11.034091 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914366 7.076225 6.693345 46 H 4.596624 5.569427 4.485459 6.007444 3.808811 47 H 2.673788 8.950450 7.708671 9.122345 8.184998 48 H 2.674431 8.045496 6.697189 8.343878 6.072728 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979796 4.813904 0.000000 39 H 3.150837 4.694775 2.413517 0.000000 40 H 4.942834 6.142390 6.049011 4.950044 0.000000 41 H 4.508292 6.276447 4.768307 2.500099 4.298667 42 H 6.392809 7.164341 4.507440 5.345853 4.639826 43 H 6.815962 5.598579 6.650131 8.331172 9.347685 44 H 7.242560 8.325091 3.665314 4.650115 7.100205 45 H 7.997233 6.729818 7.455328 9.302924 11.181119 46 H 5.517868 4.920995 4.374450 6.001138 9.482346 47 H 9.728429 8.524069 8.818576 10.742193 13.283611 48 H 7.835677 7.198956 6.444955 8.069141 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217750 0.000000 43 H 10.472520 7.597213 0.000000 44 H 5.775707 4.165362 9.283978 0.000000 45 H 11.649124 9.214108 2.256006 10.091581 0.000000 46 H 8.468146 7.982868 4.790296 7.426951 4.295989 47 H 13.195825 11.109507 4.703400 11.264626 2.453585 48 H 10.510193 10.134717 6.341532 8.971668 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3330960767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2229 2205. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000523 -0.000002723 -0.000002021 2 9 0.000000390 -0.000001982 -0.000000417 3 9 -0.000000241 0.000001265 0.000000430 4 8 -0.000000325 0.000001253 0.000000493 5 7 0.000000096 -0.000000929 0.000002764 6 7 0.000000293 -0.000000214 -0.000001397 7 7 -0.000000088 0.000000280 0.000003294 8 7 0.000000101 -0.000000843 0.000004769 9 7 -0.000000337 0.000002106 -0.000000727 10 6 0.000000076 0.000000002 0.000000210 11 6 0.000000045 -0.000000283 -0.000001349 12 6 0.000000128 -0.000001076 0.000001249 13 6 -0.000000102 0.000000433 0.000000079 14 6 -0.000000083 0.000000874 -0.000002470 15 6 0.000000191 -0.000001032 -0.000001255 16 6 -0.000000007 -0.000000740 0.000000198 17 6 -0.000000336 0.000001738 0.000000585 18 6 0.000000060 -0.000001013 -0.000001536 19 6 0.000000235 -0.000000373 0.000000140 20 6 -0.000000525 0.000002040 0.000000658 21 6 0.000000210 -0.000001616 0.000003580 22 6 0.000000668 -0.000002516 -0.000001771 23 6 -0.000000191 0.000001044 0.000000159 24 6 0.000000181 -0.000000402 -0.000001325 25 6 -0.000000372 0.000000289 0.000004765 26 6 0.000000303 -0.000001211 -0.000001598 27 6 -0.000000177 0.000001036 -0.000000981 28 6 0.000000158 -0.000000590 -0.000001365 29 6 -0.000000314 0.000001652 -0.000000735 30 6 -0.000000142 0.000000908 -0.000001082 31 6 -0.000000357 0.000001464 -0.000000821 32 1 0.000000295 -0.000001166 -0.000001749 33 1 0.000000207 -0.000001264 0.000001277 34 1 0.000000394 -0.000002194 0.000000932 35 1 -0.000000276 0.000001806 -0.000002117 36 1 -0.000000195 0.000001393 -0.000002375 37 1 -0.000000029 0.000000642 -0.000003520 38 1 -0.000000298 0.000001389 0.000001625 39 1 -0.000000499 0.000002565 0.000000766 40 1 0.000000218 -0.000001235 -0.000000207 41 1 -0.000000647 0.000003132 0.000000869 42 1 0.000000402 -0.000002567 0.000003251 43 1 0.000000732 -0.000003329 -0.000001994 44 1 -0.000000360 0.000001034 0.000005463 45 1 0.000000503 -0.000002283 -0.000001984 46 1 -0.000000271 0.000001614 -0.000000673 47 1 0.000000295 -0.000001150 -0.000001676 48 1 -0.000000534 0.000002772 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001492 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 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 6.68D-11 DEPred=-7.08D-12 R=-9.44D+00 Trust test=-9.44D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00086 0.00253 0.00275 0.00364 0.00535 Eigenvalues --- 0.00576 0.00990 0.01255 0.01473 0.01511 Eigenvalues --- 0.01806 0.01905 0.01962 0.02064 0.02074 Eigenvalues --- 0.02136 0.02142 0.02165 0.02175 0.02184 Eigenvalues --- 0.02185 0.02205 0.02212 0.02220 0.02239 Eigenvalues --- 0.02250 0.02269 0.02278 0.02298 0.02472 Eigenvalues --- 0.02520 0.02525 0.02928 0.03886 0.04139 Eigenvalues --- 0.04827 0.04939 0.05523 0.05616 0.05698 Eigenvalues --- 0.05845 0.05888 0.06484 0.06745 0.06974 Eigenvalues --- 0.07444 0.08100 0.08599 0.09322 0.12420 Eigenvalues --- 0.14668 0.14941 0.15750 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16056 0.16076 0.16164 0.16985 0.17359 Eigenvalues --- 0.17788 0.18908 0.20043 0.21996 0.22265 Eigenvalues --- 0.22739 0.22921 0.23481 0.23832 0.24182 Eigenvalues --- 0.24307 0.24672 0.24845 0.24945 0.25023 Eigenvalues --- 0.25144 0.25558 0.25869 0.26556 0.27420 Eigenvalues --- 0.27773 0.28781 0.29194 0.30352 0.30745 Eigenvalues --- 0.32134 0.33039 0.33807 0.34452 0.34486 Eigenvalues --- 0.34522 0.34562 0.34805 0.35042 0.35286 Eigenvalues --- 0.35402 0.35418 0.35446 0.35478 0.35543 Eigenvalues --- 0.35546 0.35629 0.35795 0.35897 0.36038 Eigenvalues --- 0.36362 0.41285 0.41783 0.42473 0.42783 Eigenvalues --- 0.42973 0.44907 0.45146 0.45803 0.46339 Eigenvalues --- 0.46752 0.47181 0.47620 0.47651 0.47910 Eigenvalues --- 0.48781 0.49029 0.49676 0.50562 0.52231 Eigenvalues --- 0.53384 0.54093 0.56439 0.56968 0.61496 Eigenvalues --- 0.64219 0.66470 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.30669273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.60830525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00404 D104 -3.13079 -0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000038 0.000004 NO Predicted change in Energy=-9.787759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704309 2.570914 2 9 0 -3.564816 -1.109972 1.739318 3 9 0 -6.999560 -1.094715 -1.432795 4 8 0 -0.861950 0.278048 -1.256863 5 7 0 -2.124819 2.034347 0.723221 6 7 0 1.547879 -1.024384 0.235681 7 7 0 -1.821413 2.733837 -0.390142 8 7 0 -3.503530 3.733403 0.726711 9 7 0 8.642962 0.946393 -1.673427 10 6 0 -1.552119 -0.213001 -0.137307 11 6 0 -0.886023 -1.565486 0.263590 12 6 0 -1.425647 0.802111 1.021560 13 6 0 -3.028449 -0.454672 -0.474032 14 6 0 -0.803090 -2.517119 -0.931033 15 6 0 0.477275 -1.386090 0.874174 16 6 0 -3.962272 -0.887621 0.467566 17 6 0 -3.505745 -0.250994 -1.770245 18 6 0 2.648432 -0.970097 1.060239 19 6 0 -5.297763 -1.109796 0.177574 20 6 0 -4.837594 -0.460827 -2.112647 21 6 0 -3.129616 2.640736 1.372351 22 6 0 2.400712 -1.306968 2.367872 23 6 0 -5.712837 -0.887135 -1.126561 24 6 0 3.943312 -0.567492 0.493734 25 6 0 -2.678032 3.740843 -0.344532 26 6 0 5.121882 -0.592240 1.253818 27 6 0 4.010130 -0.145497 -0.841770 28 6 0 6.330826 -0.203702 0.702313 29 6 0 5.214303 0.244686 -1.404719 30 6 0 6.383941 0.218569 -0.633779 31 6 0 7.629329 0.619752 -1.207252 32 1 0 -1.530007 -2.010460 1.028552 33 1 0 -0.367209 1.031174 1.170247 34 1 0 -1.840310 0.404094 1.947695 35 1 0 -0.145414 -2.104247 -1.697326 36 1 0 -1.793426 -2.677843 -1.364713 37 1 0 -0.405328 -3.484093 -0.612457 38 1 0 -1.056707 1.232890 -1.319153 39 1 0 -2.797727 0.074416 -2.524083 40 1 0 -5.986096 -1.444413 0.944403 41 1 0 -5.196013 -0.299730 -3.123029 42 1 0 -3.543952 2.261844 2.296357 43 1 0 3.083538 -1.339331 3.204850 44 1 0 -2.698132 4.503501 -1.110959 45 1 0 5.101923 -0.923727 2.286722 46 1 0 3.099309 -0.127532 -1.429610 47 1 0 7.236904 -0.227446 1.298221 48 1 0 5.255660 0.571111 -2.438475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601779 4.267223 6.291716 0.000000 5 N 5.064546 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329907 8.709045 3.119502 4.804399 7 N 5.922108 4.727465 6.523660 2.775369 1.349415 8 N 7.145119 4.948475 6.340064 4.780375 2.188069 9 N 9.346511 12.841546 15.776961 9.537482 11.084795 10 C 3.853963 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092119 6.361971 2.389765 3.834667 12 C 3.662128 2.957580 6.378895 2.404913 1.447845 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091207 6.377400 2.814710 5.019898 15 C 1.747557 4.142851 7.830074 3.017316 4.300357 16 C 5.223595 1.350839 3.588785 3.734225 3.461140 17 C 6.249766 3.613637 3.610052 2.744649 3.653370 18 C 2.535651 6.251813 9.965665 4.387437 5.650150 19 C 6.530187 2.332842 2.342995 4.864171 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946314 3.793662 6.066210 4.199687 1.341154 22 C 1.711045 6.001784 10.141757 5.127957 5.860861 23 C 7.489513 3.588442 1.338851 4.990565 4.983034 24 C 3.976363 7.630056 11.123665 5.183635 6.606395 25 C 7.063511 5.353431 6.575906 4.015153 2.087647 26 C 4.700494 8.715646 12.425769 6.547302 7.726265 27 C 4.971126 8.060523 11.066327 4.908040 6.696157 28 C 6.074675 9.991017 13.529662 7.470373 8.746841 29 C 6.288426 9.423004 12.287116 6.078143 7.848168 30 C 6.761767 10.313795 13.471497 7.272874 8.805538 31 C 8.186358 11.703978 14.730738 8.498296 10.043466 32 H 2.768738 2.335919 6.067357 3.302528 4.099694 33 H 3.269614 3.890121 7.435275 2.588982 2.072530 34 H 3.396710 2.304286 6.347597 3.352949 2.058642 35 H 4.379221 4.948881 6.933141 2.526413 5.187008 36 H 4.785417 3.902699 5.441945 3.101060 5.164690 37 H 3.825398 4.598876 7.061584 3.844148 5.932442 38 H 5.198065 4.597158 6.383428 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852157 40 H 6.933463 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.753999 5.447365 42 H 5.850991 3.417582 6.092150 4.873803 2.130833 43 H 2.446577 6.811827 11.101191 6.171683 6.683349 44 H 7.998434 6.355021 7.067240 4.609480 3.128838 45 H 4.431603 8.686006 12.661355 7.040528 7.963701 46 H 4.900507 7.444318 10.145078 3.985713 6.049787 47 H 6.774614 10.846684 14.521966 8.507374 9.648222 48 H 7.112147 9.903575 12.408738 6.237567 8.161425 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956607 2.253000 0.000000 9 N 7.607158 10.693218 12.691152 0.000000 10 C 3.226058 2.969899 4.486495 10.375140 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577087 2.425098 3.605136 10.424043 1.545775 13 C 4.665945 3.410361 4.382631 11.816233 1.533408 14 C 3.019361 5.376066 7.007818 10.088358 2.549510 15 C 1.297960 4.884286 6.486737 8.866183 2.552972 16 C 5.516724 4.293472 4.650964 12.916632 2.574844 17 C 5.491902 3.694709 4.702150 12.207956 2.546485 18 C 1.376248 5.983497 7.751180 6.861505 4.433050 19 C 6.846422 5.213524 5.193978 14.212598 3.864356 20 C 6.826896 4.719137 5.237676 13.560921 3.841579 21 C 6.050131 2.196917 1.323096 12.277669 3.593241 22 C 2.313746 6.462282 7.934659 7.770162 4.805992 23 C 7.388677 5.366278 5.446561 14.482744 4.329510 24 C 2.452232 6.701646 8.602757 5.392137 5.542891 25 C 6.395495 1.322853 1.352428 11.736261 4.116250 26 C 3.741236 7.872403 9.663682 4.830544 6.827982 27 C 2.827723 6.519311 8.600063 4.831874 5.607088 28 C 4.875227 8.733933 10.593202 3.508965 7.927538 29 C 4.212376 7.531702 9.628850 3.510028 6.899295 30 C 5.068371 8.585671 10.581449 2.591095 7.963277 31 C 6.462915 9.718721 11.720733 1.162525 9.281015 32 H 3.327819 4.960440 6.080943 10.933114 2.142563 33 H 2.960793 2.729209 4.163565 9.448642 2.159093 34 H 4.056029 3.300537 3.916810 11.104306 2.193421 35 H 2.787447 5.284388 7.157587 9.302824 2.826533 36 H 4.057032 5.498805 6.957197 11.052085 2.764091 37 H 3.253387 6.381017 7.967715 10.130470 3.498705 38 H 3.781093 1.923715 4.052785 9.710364 1.932044 39 H 5.263834 3.546747 4.945099 11.505360 2.707553 40 H 7.578886 6.048419 5.746330 15.052520 4.727223 41 H 7.568761 5.297087 5.826762 13.970376 4.711690 42 H 6.400971 3.226019 2.151955 12.884505 4.001872 43 H 3.357589 7.319371 8.675440 7.741403 5.824770 44 H 7.099265 2.102362 2.149127 11.899151 4.950428 45 H 4.104647 8.275020 9.908396 5.631970 7.117396 46 H 2.446318 5.786314 7.946951 5.651977 4.828368 47 H 5.842011 9.678474 11.461756 3.490787 8.905496 48 H 4.841937 7.678412 9.835746 3.492842 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097833 1.395019 3.819918 4.485908 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443010 5.903103 4.274511 2.218466 19 C 4.436046 4.400112 2.450218 4.838559 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166445 21 C 4.894422 2.531227 3.605678 6.109155 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565981 7.039514 5.325350 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166254 6.698380 8.332604 6.601821 4.727230 27 C 5.216369 5.823885 7.054957 5.366531 4.118811 28 C 7.357299 7.827928 9.436249 7.675446 5.974248 29 C 6.578295 7.091297 8.324557 6.637844 5.503837 30 C 7.539264 8.004395 9.437788 7.695828 6.303773 31 C 8.913466 9.327028 10.736863 9.001220 7.714118 32 H 1.094479 2.814515 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119039 35 H 2.164246 4.180700 3.539695 1.090966 2.741552 36 H 2.170734 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778561 3.744708 39 H 3.756994 3.870881 2.129759 3.637641 4.940330 40 H 5.146738 5.084341 3.426256 5.615293 6.464016 41 H 5.625597 5.710283 3.426299 5.386969 7.024529 42 H 5.083815 2.871087 3.914110 6.384893 5.612512 43 H 4.945662 5.448419 7.188405 5.796429 3.496690 44 H 6.481183 4.457258 5.009816 7.274109 6.979344 45 H 6.352985 6.869376 8.599112 6.911008 4.857617 46 H 4.562622 5.229503 6.210440 4.602981 3.710317 47 H 8.297153 8.727904 10.419692 8.651802 6.871306 48 H 7.041767 7.527621 8.575414 6.965487 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811948 0.000000 19 C 1.384556 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736477 4.287130 6.820657 4.493868 4.968107 22 C 6.653915 7.288713 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912106 7.791934 1.469603 9.262372 9.160181 25 C 4.871494 4.318858 7.248279 5.537535 5.044202 26 C 9.122900 9.148626 2.509623 10.487859 10.513873 27 C 8.113218 7.573743 2.480287 9.413066 8.944092 28 C 10.318464 10.142677 3.778293 11.675634 11.520578 29 C 9.433827 8.741771 3.759709 10.716427 10.101463 30 C 10.463304 9.965838 4.270439 11.784950 11.338936 31 C 11.808573 11.183248 5.698989 13.115594 12.546377 32 H 2.737039 3.851302 4.306125 3.966276 4.817533 33 H 4.135217 4.487857 3.620950 5.466216 5.743501 34 H 2.891718 4.126244 4.777529 4.168834 5.120368 35 H 4.553607 3.838188 4.086078 5.572332 4.988975 36 H 3.356491 2.997681 5.341056 4.137367 3.839470 37 H 4.534310 4.626661 4.294594 5.495212 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218224 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400080 1.084108 42 H 3.665870 4.780488 7.093592 4.351213 5.340952 43 H 7.572331 8.327946 2.219235 8.914218 9.580807 44 H 5.757950 4.867455 7.953623 6.318822 5.497748 45 H 9.245013 9.539576 2.743361 10.613039 10.879463 46 H 7.351390 6.614984 2.666938 8.605737 7.973209 47 H 11.249327 11.172311 4.654271 12.615556 12.549183 48 H 9.774622 8.825226 4.627522 11.001996 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036216 8.844038 0.000000 24 C 7.816074 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589257 7.943969 0.000000 26 C 8.863036 3.026007 11.097041 1.402629 9.064711 27 C 7.977556 3.773730 9.755369 1.402182 7.751284 28 C 9.901502 4.408749 12.200889 2.424060 9.890138 29 C 9.114503 4.955438 10.989122 2.424701 8.696900 30 C 10.019941 5.215676 12.157198 2.801043 9.726738 31 C 11.246939 6.620589 13.427235 4.229613 10.804036 32 H 4.930576 4.211798 4.837607 5.685544 6.023356 33 H 3.203503 3.816097 6.126254 4.646934 3.869983 34 H 2.644977 4.592445 5.110263 6.042207 4.134003 35 H 6.390872 4.862536 5.727420 4.886721 6.512241 36 H 6.128965 5.779471 4.315685 6.388863 6.559179 37 H 6.991047 4.636389 5.931117 5.351719 7.578699 38 H 3.677387 5.656747 5.119682 5.614991 3.141403 39 H 4.677429 7.270709 3.372761 7.413560 4.267020 40 H 5.003106 8.507862 2.161972 9.978239 6.284229 41 H 5.755413 9.427341 2.144303 9.832596 5.512396 42 H 1.081213 6.934015 5.131910 8.204493 3.148262 43 H 7.602780 1.080661 9.815387 2.947048 8.461794 44 H 3.134150 8.477147 6.176378 8.508748 1.081417 45 H 9.016635 2.729468 11.340674 2.164275 9.445073 46 H 7.369790 4.037324 8.850015 2.145964 7.037002 47 H 10.756240 5.069345 13.191306 3.407429 10.805179 48 H 9.440265 5.897362 11.142510 3.408302 8.796322 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724734 4.959220 6.826972 6.196958 7.035116 34 H 7.067267 6.504676 8.287813 7.812276 8.621875 35 H 6.224133 4.673032 7.163241 5.859153 7.011354 36 H 7.682964 6.353543 8.740562 7.592828 8.705905 37 H 6.511210 5.540314 7.606928 6.790562 7.733326 38 H 6.937308 5.272635 7.792674 6.348971 7.540678 39 H 8.799839 7.016085 9.685941 8.091637 9.375342 40 H 11.144915 10.237292 12.381621 11.568076 12.580699 41 H 11.211660 9.485832 12.145389 10.565210 11.855814 42 H 9.183102 8.526857 10.301996 9.719770 10.551006 43 H 2.918821 4.319599 4.254083 5.319530 5.296676 44 H 9.628674 8.166176 10.342524 8.990575 10.053477 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352628 3.259405 0.000000 34 H 9.983700 2.602149 1.779798 0.000000 35 H 8.252695 3.058808 4.254766 4.738209 0.000000 36 H 9.984350 2.498501 4.713483 4.524663 1.776397 37 H 9.041628 2.475764 4.854598 4.871503 1.774394 38 H 8.708369 4.031755 2.590986 3.460236 3.479935 39 H 10.524017 4.309876 4.524475 4.584989 3.530561 40 H 13.938085 4.492685 6.144220 4.648776 6.444198 41 H 13.000194 5.796708 6.597035 6.121140 5.549546 42 H 11.824295 4.890387 3.588087 2.544641 6.823658 43 H 6.630903 5.145044 4.654734 5.372545 5.919675 44 H 11.034004 6.955121 4.763839 5.186170 7.107920 45 H 4.580171 6.837140 5.914352 7.076203 6.693341 46 H 4.596624 5.569430 4.485377 6.007383 3.808845 47 H 2.673788 8.950452 7.708633 9.122306 8.185004 48 H 2.674431 8.045500 6.697103 8.343810 6.072762 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979781 4.813901 0.000000 39 H 3.150823 4.694771 2.413517 0.000000 40 H 4.942859 6.142401 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768306 2.500100 4.298667 42 H 6.392831 7.164353 4.507444 5.345871 4.639848 43 H 6.815958 5.598573 6.650154 8.331183 9.347669 44 H 7.242554 8.325090 3.665313 4.650122 7.100205 45 H 7.997233 6.729824 7.455337 9.302935 11.181105 46 H 5.517894 4.921050 4.374405 6.001140 9.482337 47 H 9.728438 8.524092 8.818572 10.742203 13.283596 48 H 7.835705 7.199015 6.444906 8.069144 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217774 0.000000 43 H 10.472525 7.597199 0.000000 44 H 5.775713 4.165362 9.283996 0.000000 45 H 11.649132 9.214071 2.256006 10.091576 0.000000 46 H 8.468158 7.982786 4.790295 7.426865 4.295988 47 H 13.195836 11.109441 4.703399 11.264588 2.453586 48 H 10.510207 10.134613 6.341531 8.971555 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337794811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2054 78. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000002755 -0.000001825 2 9 0.000000436 -0.000002017 -0.000000262 3 9 -0.000000276 0.000001265 0.000000377 4 8 -0.000000205 0.000001311 0.000000613 5 7 -0.000000075 -0.000000828 0.000002867 6 7 0.000000077 -0.000000221 -0.000001371 7 7 -0.000000045 0.000000337 0.000003342 8 7 -0.000000006 -0.000001146 0.000004884 9 7 -0.000000483 0.000001992 -0.000000679 10 6 -0.000000131 0.000000092 0.000000176 11 6 0.000000093 -0.000000354 -0.000001440 12 6 0.000000243 -0.000001241 0.000001210 13 6 -0.000000112 0.000000344 0.000000329 14 6 -0.000000132 0.000000962 -0.000002417 15 6 0.000000186 -0.000000882 -0.000001498 16 6 0.000000153 -0.000000588 -0.000000285 17 6 -0.000000296 0.000001757 0.000000652 18 6 0.000000344 -0.000001126 -0.000001449 19 6 0.000000058 -0.000000403 -0.000000007 20 6 -0.000000402 0.000002080 0.000000583 21 6 0.000000184 -0.000001518 0.000003519 22 6 0.000000460 -0.000002396 -0.000001799 23 6 -0.000000227 0.000000932 0.000000497 24 6 0.000000127 -0.000000409 -0.000001346 25 6 -0.000000205 0.000000370 0.000004638 26 6 0.000000231 -0.000001170 -0.000001634 27 6 -0.000000216 0.000000982 -0.000000824 28 6 0.000000127 -0.000000591 -0.000001307 29 6 -0.000000458 0.000001648 -0.000000848 30 6 -0.000000259 0.000000800 -0.000000914 31 6 0.000000140 0.000001689 -0.000001034 32 1 0.000000304 -0.000001174 -0.000001713 33 1 0.000000235 -0.000001291 0.000001268 34 1 0.000000403 -0.000002132 0.000000887 35 1 -0.000000290 0.000001774 -0.000002118 36 1 -0.000000180 0.000001365 -0.000002389 37 1 0.000000000 0.000000602 -0.000003544 38 1 -0.000000329 0.000001358 0.000001629 39 1 -0.000000562 0.000002592 0.000000757 40 1 0.000000264 -0.000001238 -0.000000199 41 1 -0.000000657 0.000003141 0.000000842 42 1 0.000000439 -0.000002582 0.000003177 43 1 0.000000697 -0.000003335 -0.000002004 44 1 -0.000000380 0.000001082 0.000005459 45 1 0.000000526 -0.000002276 -0.000001968 46 1 -0.000000295 0.000001599 -0.000000714 47 1 0.000000313 -0.000001151 -0.000001677 48 1 -0.000000499 0.000002751 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000055 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= -2.46D-11 DEPred=-9.79D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00146 0.00273 0.00369 0.00555 Eigenvalues --- 0.00578 0.00995 0.01264 0.01466 0.01514 Eigenvalues --- 0.01805 0.01907 0.01972 0.02064 0.02073 Eigenvalues --- 0.02136 0.02143 0.02169 0.02175 0.02185 Eigenvalues --- 0.02186 0.02207 0.02211 0.02221 0.02239 Eigenvalues --- 0.02250 0.02270 0.02278 0.02299 0.02476 Eigenvalues --- 0.02517 0.02531 0.02926 0.03897 0.04095 Eigenvalues --- 0.04874 0.04955 0.05528 0.05619 0.05701 Eigenvalues --- 0.05862 0.05893 0.06494 0.06728 0.06974 Eigenvalues --- 0.07474 0.08163 0.08606 0.09340 0.12519 Eigenvalues --- 0.14783 0.15282 0.15741 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16055 0.16080 0.16170 0.16937 0.17409 Eigenvalues --- 0.17830 0.18917 0.20079 0.21995 0.22308 Eigenvalues --- 0.22748 0.23116 0.23453 0.23909 0.24192 Eigenvalues --- 0.24351 0.24680 0.24844 0.24953 0.25024 Eigenvalues --- 0.25156 0.25598 0.25870 0.26626 0.27405 Eigenvalues --- 0.27941 0.28823 0.29267 0.30498 0.31007 Eigenvalues --- 0.32249 0.33026 0.33858 0.34453 0.34500 Eigenvalues --- 0.34530 0.34569 0.34807 0.35052 0.35353 Eigenvalues --- 0.35404 0.35423 0.35469 0.35480 0.35545 Eigenvalues --- 0.35568 0.35630 0.35802 0.35901 0.36051 Eigenvalues --- 0.36411 0.41287 0.41803 0.42482 0.42908 Eigenvalues --- 0.42994 0.45067 0.45239 0.45826 0.46440 Eigenvalues --- 0.46759 0.47180 0.47607 0.47650 0.47917 Eigenvalues --- 0.48778 0.49166 0.49718 0.50601 0.52307 Eigenvalues --- 0.53427 0.54255 0.56510 0.57037 0.61532 Eigenvalues --- 0.64232 0.66504 1.26874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.18781510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34112 0.65888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 -0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A49 2.11080 0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12178 0.00000 -0.00000 0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A54 1.92724 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 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.869118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570921 2 9 0 -3.564821 -1.109985 1.739310 3 9 0 -6.999550 -1.094727 -1.432819 4 8 0 -0.861947 0.278067 -1.256849 5 7 0 -2.124837 2.034348 0.723238 6 7 0 1.547884 -1.024378 0.235681 7 7 0 -1.821426 2.733848 -0.390118 8 7 0 -3.503563 3.733391 0.726726 9 7 0 8.642976 0.946345 -1.673448 10 6 0 -1.552120 -0.212992 -0.137300 11 6 0 -0.886019 -1.565476 0.263593 12 6 0 -1.425659 0.802114 1.021573 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803083 -2.517105 -0.931033 15 6 0 0.477278 -1.386076 0.874177 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505738 -0.250984 -1.770247 18 6 0 2.648436 -0.970086 1.060240 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837585 -0.460822 -2.112656 21 6 0 -3.129646 2.640723 1.372362 22 6 0 2.400715 -1.306942 2.367876 23 6 0 -5.712830 -0.887142 -1.126578 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678055 3.740846 -0.344509 26 6 0 5.121886 -0.592223 1.253819 27 6 0 4.010140 -0.145523 -0.841781 28 6 0 6.330831 -0.203698 0.702310 29 6 0 5.214315 0.244647 -1.404735 30 6 0 6.383951 0.218545 -0.633791 31 6 0 7.629341 0.619715 -1.207269 32 1 0 -1.530001 -2.010455 1.028554 33 1 0 -0.367223 1.031183 1.170266 34 1 0 -1.840324 0.404090 1.947704 35 1 0 -0.145410 -2.104227 -1.697326 36 1 0 -1.793418 -2.677834 -1.364711 37 1 0 -0.405315 -3.484078 -0.612460 38 1 0 -1.056709 1.232908 -1.319135 39 1 0 -2.797718 0.074435 -2.524079 40 1 0 -5.986096 -1.444435 0.944382 41 1 0 -5.196000 -0.299720 -3.123039 42 1 0 -3.543987 2.261821 2.296362 43 1 0 3.083539 -1.339299 3.204854 44 1 0 -2.698155 4.503509 -1.110931 45 1 0 5.101923 -0.923688 2.286730 46 1 0 3.099321 -0.127570 -1.429625 47 1 0 7.236907 -0.227430 1.298221 48 1 0 5.255676 0.571050 -2.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329914 8.709045 3.119503 4.804414 7 N 5.922092 4.727466 6.523662 2.775370 1.349415 8 N 7.145106 4.948471 6.340053 4.780373 2.188069 9 N 9.346512 12.841562 15.776960 9.537490 11.084839 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650162 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793658 6.066200 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127948 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123665 5.183636 6.606417 25 C 7.063495 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715656 12.425769 6.547299 7.726279 27 C 4.971126 8.060537 11.066327 4.908049 6.696198 28 C 6.074675 9.991029 13.529662 7.470372 8.746863 29 C 6.288426 9.423019 12.287115 6.078154 7.848214 30 C 6.761767 10.313809 13.471496 7.272880 8.805574 31 C 8.186359 11.703993 14.730738 8.498303 10.043507 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435275 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933129 2.526415 5.187009 36 H 4.785422 3.902687 5.441936 3.101068 5.164690 37 H 3.825409 4.598871 7.061580 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322616 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417574 6.092136 4.873800 2.130833 43 H 2.446576 6.811835 11.101194 6.171672 6.683344 44 H 7.998417 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686013 12.661356 7.040520 7.963702 46 H 4.900507 7.444332 10.145077 3.985730 6.049838 47 H 6.774614 10.846695 14.521966 8.507371 9.648238 48 H 7.112147 9.903591 12.408737 6.237583 8.161482 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607158 10.693260 12.691212 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424076 1.545775 13 C 4.665948 3.410362 4.382624 11.816240 1.533407 14 C 3.019355 5.376069 7.007814 10.088345 2.549511 15 C 1.297960 4.884287 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916642 2.574844 17 C 5.491902 3.694710 4.702140 12.207957 2.546485 18 C 1.376248 5.983505 7.751195 6.861506 4.433053 19 C 6.846425 5.213526 5.193969 14.212605 3.864356 20 C 6.826895 4.719138 5.237664 13.560919 3.841579 21 C 6.050149 2.196917 1.323096 12.277724 3.593238 22 C 2.313746 6.462274 7.934660 7.770162 4.805989 23 C 7.388677 5.366280 5.446551 14.482745 4.329510 24 C 2.452232 6.701664 8.602785 5.392137 5.542897 25 C 6.395510 1.322853 1.352428 11.736314 4.116249 26 C 3.741237 7.872411 9.663702 4.830544 6.827985 27 C 2.827723 6.519352 8.600112 4.831874 5.607101 28 C 4.875227 8.733950 10.593233 3.508965 7.927543 29 C 4.212376 7.531748 9.628908 3.510028 6.899309 30 C 5.068370 8.585705 10.581497 2.591095 7.963287 31 C 6.462915 9.718760 11.720789 1.162525 9.281027 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448682 2.159093 34 H 4.056044 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284392 7.157584 9.302811 2.826532 36 H 4.057027 5.498810 6.957191 11.052073 2.764092 37 H 3.253376 6.381020 7.967711 10.130445 3.498705 38 H 3.781097 1.923717 4.052784 9.710383 1.932044 39 H 5.263832 3.546747 4.945090 11.505359 2.707553 40 H 7.578889 6.048422 5.746322 15.052528 4.727222 41 H 7.568758 5.297088 5.826750 13.970370 4.711690 42 H 6.400989 3.226019 2.151955 12.884562 4.001868 43 H 3.357589 7.319360 8.675438 7.741404 5.824766 44 H 7.099278 2.102362 2.149127 11.899206 4.950428 45 H 4.104648 8.275014 9.908401 5.631970 7.117394 46 H 2.446317 5.786367 7.947009 5.651977 4.828385 47 H 5.842012 9.678484 11.461781 3.490787 8.905499 48 H 4.841936 7.678472 9.835818 3.492843 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142203 26 C 6.166255 6.698392 8.332606 6.601819 4.727231 27 C 5.216368 5.823918 7.054964 5.366516 4.118810 28 C 7.357299 7.827945 9.436252 7.675441 5.974248 29 C 6.578294 7.091333 8.324565 6.637828 5.503837 30 C 7.539263 8.004423 9.437794 7.695817 6.303773 31 C 8.913465 9.327060 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426255 5.615284 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352986 6.869378 8.599111 6.911012 4.857618 46 H 4.562620 5.229545 6.210450 4.602959 3.710317 47 H 8.297154 8.727918 10.419694 8.651799 6.871307 48 H 7.041765 7.527664 8.575424 6.965466 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820674 4.493860 4.968097 22 C 6.653919 7.288710 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791933 1.469603 9.262376 9.160179 25 C 4.871493 4.318854 7.248290 5.537533 5.044198 26 C 9.122905 9.148624 2.509623 10.487863 10.513871 27 C 8.113226 7.573744 2.480287 9.413072 8.944091 28 C 10.318471 10.142676 3.778293 11.675639 11.520575 29 C 9.433837 8.741772 3.759709 10.716433 10.101462 30 C 10.463312 9.965838 4.270439 11.784956 11.338934 31 C 11.808583 11.183249 5.698989 13.115600 12.546375 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620964 5.466217 5.743500 34 H 2.891719 4.126244 4.777543 4.168835 5.120369 35 H 4.553599 3.838181 4.086077 5.572322 4.988966 36 H 3.356481 2.997682 5.341054 4.137355 3.839467 37 H 4.534306 4.626661 4.294587 5.495207 5.570967 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780477 7.093611 4.351200 5.340938 43 H 7.572335 8.327943 2.219235 8.914223 9.580806 44 H 5.757949 4.867452 7.953632 6.318821 5.497745 45 H 9.245016 9.539572 2.743362 10.613043 10.879461 46 H 7.351400 6.614988 2.666938 8.605743 7.973209 47 H 11.249332 11.172309 4.654271 12.615561 12.549180 48 H 9.774633 8.825229 4.627522 11.002002 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816102 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943991 0.000000 26 C 8.863057 3.026007 11.097042 1.402629 9.064724 27 C 7.977603 3.773731 9.755371 1.402182 7.751329 28 C 9.901532 4.408750 12.200889 2.424060 9.890161 29 C 9.114556 4.955439 10.989123 2.424701 8.696954 30 C 10.019986 5.215677 12.157199 2.801044 9.726779 31 C 11.246990 6.620590 13.427236 4.229613 10.804084 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816094 6.126254 4.646958 3.869982 34 H 2.644976 4.592448 5.110264 6.042228 4.134002 35 H 6.390869 4.862539 5.727409 4.886716 6.512242 36 H 6.128958 5.779473 4.315678 6.388858 6.559180 37 H 6.991043 4.636392 5.931114 5.351705 7.578699 38 H 3.677386 5.656736 5.119683 5.614997 3.141403 39 H 4.677421 7.270704 3.372761 7.413557 4.267015 40 H 5.003098 8.507869 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934022 5.131896 8.204524 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461786 44 H 3.134150 8.477140 6.176376 8.508769 1.081417 45 H 9.016642 2.729468 11.340674 2.164275 9.445071 46 H 7.369845 4.037324 8.850017 2.145964 7.037059 47 H 10.756264 5.069346 13.191306 3.407429 10.805196 48 H 9.440329 5.897363 11.142512 3.408302 8.796390 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137531 8.072391 7.516129 8.388234 33 H 5.724748 4.959262 6.826993 6.197002 7.035150 34 H 7.067282 6.504708 8.287834 7.812311 8.621904 35 H 6.224132 4.673016 7.163237 5.859136 7.011343 36 H 7.682962 6.353530 8.740558 7.592814 8.705896 37 H 6.511204 5.540287 7.606916 6.790533 7.733305 38 H 6.937307 5.272656 7.792677 6.348994 7.540692 39 H 8.799834 7.016085 9.685936 8.091637 9.375340 40 H 11.144921 10.237299 12.381628 11.568083 12.580706 41 H 11.211655 9.485828 12.145384 10.565205 11.855809 42 H 9.183127 8.526904 10.302030 9.719823 10.551053 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628685 8.166221 10.342545 8.990629 10.053518 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259401 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524660 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492687 6.144220 4.648777 6.444187 41 H 13.000189 5.796713 6.597035 6.121140 5.549537 42 H 11.824348 4.890379 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654728 5.372546 5.919679 44 H 11.034053 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914353 7.076208 6.693346 46 H 4.596625 5.569428 4.485429 6.007421 3.808822 47 H 2.673788 8.950451 7.708649 9.122322 8.185003 48 H 2.674431 8.045497 6.697155 8.343851 6.072740 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942846 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276448 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639836 43 H 6.815961 5.598577 6.650141 8.331177 9.347677 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997236 6.729827 7.455328 9.302928 11.181111 46 H 5.517876 4.921015 4.374436 6.001142 9.482344 47 H 9.728436 8.524085 8.818572 10.742198 13.283603 48 H 7.835687 7.198979 6.444938 8.069145 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472522 7.597205 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649127 9.214083 2.256005 10.091571 0.000000 46 H 8.468154 7.982839 4.790296 7.426923 4.295989 47 H 13.195830 11.109470 4.703399 11.264602 2.453585 48 H 10.510203 10.134676 6.341532 8.971627 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333964259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3028 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000567 -0.000002754 -0.000001885 2 9 0.000000414 -0.000001992 -0.000000367 3 9 -0.000000227 0.000001275 0.000000417 4 8 -0.000000271 0.000001291 0.000000561 5 7 0.000000175 -0.000000900 0.000002593 6 7 0.000000090 -0.000000209 -0.000001288 7 7 -0.000000229 0.000000370 0.000003404 8 7 0.000000029 -0.000000827 0.000004754 9 7 -0.000000366 0.000002069 -0.000000722 10 6 0.000000051 0.000000102 0.000000184 11 6 0.000000150 -0.000000352 -0.000001369 12 6 0.000000174 -0.000001146 0.000001267 13 6 -0.000000034 0.000000393 0.000000240 14 6 -0.000000099 0.000000945 -0.000002434 15 6 0.000000245 -0.000000915 -0.000001490 16 6 0.000000098 -0.000000697 0.000000122 17 6 -0.000000436 0.000001751 0.000000461 18 6 0.000000233 -0.000001068 -0.000001561 19 6 0.000000056 -0.000000388 0.000000009 20 6 -0.000000440 0.000002055 0.000000653 21 6 0.000000166 -0.000001584 0.000003619 22 6 0.000000574 -0.000002453 -0.000001820 23 6 -0.000000214 0.000001001 0.000000272 24 6 0.000000122 -0.000000418 -0.000001344 25 6 -0.000000170 0.000000165 0.000004683 26 6 0.000000255 -0.000001190 -0.000001627 27 6 -0.000000162 0.000001005 -0.000000876 28 6 0.000000172 -0.000000558 -0.000001447 29 6 -0.000000314 0.000001665 -0.000000742 30 6 -0.000000148 0.000000880 -0.000001028 31 6 -0.000000301 0.000001513 -0.000000834 32 1 0.000000264 -0.000001176 -0.000001722 33 1 0.000000209 -0.000001292 0.000001267 34 1 0.000000388 -0.000002175 0.000000919 35 1 -0.000000286 0.000001785 -0.000002119 36 1 -0.000000207 0.000001373 -0.000002393 37 1 -0.000000013 0.000000621 -0.000003536 38 1 -0.000000317 0.000001342 0.000001644 39 1 -0.000000521 0.000002570 0.000000770 40 1 0.000000244 -0.000001232 -0.000000185 41 1 -0.000000634 0.000003129 0.000000885 42 1 0.000000387 -0.000002613 0.000003304 43 1 0.000000724 -0.000003344 -0.000001974 44 1 -0.000000389 0.000001063 0.000005473 45 1 0.000000521 -0.000002296 -0.000001971 46 1 -0.000000290 0.000001614 -0.000000692 47 1 0.000000289 -0.000001165 -0.000001678 48 1 -0.000000526 0.000002766 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000021 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= 3.50D-11 DEPred=-1.87D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00222 0.00281 0.00368 0.00538 Eigenvalues --- 0.00560 0.00989 0.01254 0.01462 0.01507 Eigenvalues --- 0.01809 0.01906 0.01960 0.02064 0.02074 Eigenvalues --- 0.02135 0.02142 0.02159 0.02176 0.02184 Eigenvalues --- 0.02186 0.02204 0.02212 0.02220 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02300 0.02472 Eigenvalues --- 0.02517 0.02522 0.02925 0.03875 0.04080 Eigenvalues --- 0.04794 0.04937 0.05519 0.05614 0.05698 Eigenvalues --- 0.05842 0.05891 0.06420 0.06716 0.06977 Eigenvalues --- 0.07482 0.08032 0.08603 0.09302 0.12253 Eigenvalues --- 0.14169 0.14812 0.15738 0.15963 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16057 0.16077 0.16159 0.16900 0.17318 Eigenvalues --- 0.17779 0.18892 0.20011 0.21998 0.22268 Eigenvalues --- 0.22710 0.22872 0.23461 0.23783 0.24205 Eigenvalues --- 0.24316 0.24681 0.24867 0.24941 0.25022 Eigenvalues --- 0.25082 0.25565 0.25862 0.26547 0.27372 Eigenvalues --- 0.27767 0.28734 0.29229 0.30305 0.30901 Eigenvalues --- 0.32190 0.33028 0.33950 0.34454 0.34485 Eigenvalues --- 0.34517 0.34561 0.34814 0.35039 0.35248 Eigenvalues --- 0.35401 0.35422 0.35436 0.35478 0.35544 Eigenvalues --- 0.35550 0.35627 0.35789 0.35902 0.36031 Eigenvalues --- 0.36459 0.41166 0.41758 0.42457 0.42785 Eigenvalues --- 0.42963 0.44828 0.45121 0.45822 0.46341 Eigenvalues --- 0.46757 0.47227 0.47608 0.47652 0.47902 Eigenvalues --- 0.48784 0.49147 0.49694 0.50481 0.52125 Eigenvalues --- 0.53335 0.54170 0.56319 0.57022 0.61555 Eigenvalues --- 0.64263 0.66649 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.89608343D-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: 0.68704 0.31296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 -0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 -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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.120618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704276 2.570923 2 9 0 -3.564821 -1.109984 1.739311 3 9 0 -6.999549 -1.094729 -1.432820 4 8 0 -0.861947 0.278067 -1.256848 5 7 0 -2.124838 2.034349 0.723237 6 7 0 1.547884 -1.024377 0.235682 7 7 0 -1.821426 2.733848 -0.390119 8 7 0 -3.503565 3.733391 0.726722 9 7 0 8.642976 0.946344 -1.673449 10 6 0 -1.552120 -0.212992 -0.137299 11 6 0 -0.886019 -1.565475 0.263595 12 6 0 -1.425660 0.802115 1.021574 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803083 -2.517106 -0.931030 15 6 0 0.477278 -1.386074 0.874179 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505738 -0.250985 -1.770248 18 6 0 2.648436 -0.970085 1.060240 19 6 0 -5.297761 -1.109810 0.177557 20 6 0 -4.837584 -0.460824 -2.112657 21 6 0 -3.129648 2.640724 1.372359 22 6 0 2.400715 -1.306940 2.367877 23 6 0 -5.712829 -0.887143 -1.126579 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678056 3.740846 -0.344512 26 6 0 5.121888 -0.592232 1.253816 27 6 0 4.010139 -0.145515 -0.841778 28 6 0 6.330833 -0.203707 0.702307 29 6 0 5.214313 0.244656 -1.404733 30 6 0 6.383951 0.218545 -0.633791 31 6 0 7.629341 0.619714 -1.207270 32 1 0 -1.530001 -2.010453 1.028556 33 1 0 -0.367224 1.031185 1.170267 34 1 0 -1.840325 0.404092 1.947704 35 1 0 -0.145410 -2.104228 -1.697324 36 1 0 -1.793418 -2.677834 -1.364709 37 1 0 -0.405315 -3.484078 -0.612456 38 1 0 -1.056708 1.232908 -1.319135 39 1 0 -2.797717 0.074433 -2.524079 40 1 0 -5.986096 -1.444435 0.944382 41 1 0 -5.195998 -0.299723 -3.123040 42 1 0 -3.543990 2.261821 2.296359 43 1 0 3.083540 -1.339296 3.204855 44 1 0 -2.698155 4.503508 -1.110934 45 1 0 5.101927 -0.923705 2.286725 46 1 0 3.099318 -0.127554 -1.429620 47 1 0 7.236910 -0.227447 1.298216 48 1 0 5.255672 0.571066 -2.438493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804415 7 N 5.922092 4.727467 6.523663 2.775370 1.349415 8 N 7.145108 4.948471 6.340052 4.780373 2.188069 9 N 9.346512 12.841562 15.776959 9.537489 11.084840 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377392 2.814714 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946304 3.793657 6.066199 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127948 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123665 5.183635 6.606418 25 C 7.063496 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715657 12.425769 6.547300 7.726285 27 C 4.971126 8.060536 11.066325 4.908046 6.696194 28 C 6.074675 9.991030 13.529662 7.470373 8.746868 29 C 6.288426 9.423018 12.287114 6.078151 7.848210 30 C 6.761767 10.313809 13.471495 7.272879 8.805575 31 C 8.186359 11.703994 14.730737 8.498303 10.043508 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269597 3.890121 7.435275 2.588982 2.072531 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933128 2.526415 5.187009 36 H 4.785422 3.902686 5.441935 3.101069 5.164690 37 H 3.825409 4.598871 7.061580 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417573 6.092134 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171671 6.683346 44 H 7.998418 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686016 12.661357 7.040522 7.963712 46 H 4.900507 7.444330 10.145075 3.985724 6.049829 47 H 6.774614 10.846697 14.521966 8.507372 9.648246 48 H 7.112147 9.903589 12.408735 6.237579 8.161475 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607158 10.693260 12.691214 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410363 4.382623 11.816240 1.533407 14 C 3.019355 5.376070 7.007814 10.088344 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916642 2.574844 17 C 5.491901 3.694711 4.702139 12.207956 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846424 5.213527 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237663 13.560918 3.841579 21 C 6.050149 2.196917 1.323096 12.277725 3.593238 22 C 2.313746 6.462275 7.934662 7.770162 4.805990 23 C 7.388677 5.366281 5.446550 14.482744 4.329510 24 C 2.452232 6.701665 8.602787 5.392137 5.542897 25 C 6.395510 1.322852 1.352428 11.736314 4.116249 26 C 3.741236 7.872417 9.663710 4.830544 6.827987 27 C 2.827723 6.519346 8.600107 4.831875 5.607099 28 C 4.875227 8.733954 10.593240 3.508965 7.927545 29 C 4.212376 7.531743 9.628903 3.510028 6.899307 30 C 5.068370 8.585705 10.581498 2.591095 7.963287 31 C 6.462915 9.718760 11.720790 1.162525 9.281027 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960814 2.729208 4.163567 9.448683 2.159093 34 H 4.056045 3.300537 3.916810 11.104341 2.193421 35 H 2.787442 5.284392 7.157583 9.302811 2.826532 36 H 4.057027 5.498810 6.957190 11.052072 2.764092 37 H 3.253375 6.381020 7.967711 10.130444 3.498705 38 H 3.781097 1.923717 4.052784 9.710382 1.932044 39 H 5.263831 3.546747 4.945088 11.505358 2.707553 40 H 7.578889 6.048422 5.746322 15.052528 4.727222 41 H 7.568758 5.297088 5.826749 13.970369 4.711690 42 H 6.400990 3.226019 2.151955 12.884564 4.001867 43 H 3.357589 7.319361 8.675440 7.741404 5.824766 44 H 7.099278 2.102362 2.149127 11.899206 4.950428 45 H 4.104647 8.275023 9.908413 5.631970 7.117397 46 H 2.446318 5.786356 7.946998 5.651977 4.828381 47 H 5.842011 9.678492 11.461791 3.490787 8.905502 48 H 4.841936 7.678463 9.835809 3.492843 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698397 8.332607 6.601816 4.727230 27 C 5.216368 5.823915 7.054962 5.366518 4.118810 28 C 7.357298 7.827950 9.436253 7.675439 5.974248 29 C 6.578294 7.091331 8.324563 6.637829 5.503837 30 C 7.539263 8.004424 9.437794 7.695816 6.303773 31 C 8.913465 9.327061 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352985 6.869385 8.599113 6.911007 4.857617 46 H 4.562621 5.229538 6.210447 4.602964 3.710317 47 H 8.297153 8.727924 10.419695 8.651796 6.871306 48 H 7.041766 7.527659 8.575422 6.965469 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820676 4.493859 4.968096 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871493 4.318853 7.248290 5.537533 5.044198 26 C 9.122906 9.148625 2.509623 10.487864 10.513871 27 C 8.113225 7.573742 2.480287 9.413071 8.944090 28 C 10.318472 10.142676 3.778293 11.675640 11.520575 29 C 9.433836 8.741770 3.759709 10.716432 10.101460 30 C 10.463312 9.965838 4.270439 11.784956 11.338934 31 C 11.808583 11.183248 5.698989 13.115600 12.546374 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743501 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553598 3.838180 4.086076 5.572321 4.988965 36 H 3.356481 2.997682 5.341054 4.137354 3.839467 37 H 4.534305 4.626661 4.294586 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665857 4.780476 7.093613 4.351199 5.340937 43 H 7.572336 8.327944 2.219235 8.914224 9.580806 44 H 5.757949 4.867452 7.953632 6.318821 5.497745 45 H 9.245019 9.539573 2.743361 10.613045 10.879462 46 H 7.351398 6.614985 2.666938 8.605741 7.973206 47 H 11.249334 11.172310 4.654271 12.615563 12.549180 48 H 9.774631 8.825227 4.627522 11.002000 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816104 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589254 7.943992 0.000000 26 C 8.863064 3.026007 11.097042 1.402629 9.064731 27 C 7.977599 3.773730 9.755369 1.402182 7.751324 28 C 9.901538 4.408750 12.200890 2.424060 9.890167 29 C 9.114553 4.955438 10.989121 2.424701 8.696948 30 C 10.019987 5.215677 12.157198 2.801044 9.726780 31 C 11.246991 6.620590 13.427235 4.229613 10.804085 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816095 6.126254 4.646960 3.869983 34 H 2.644976 4.592450 5.110263 6.042230 4.134002 35 H 6.390868 4.862539 5.727408 4.886715 6.512241 36 H 6.128957 5.779472 4.315677 6.388857 6.559180 37 H 6.991043 4.636391 5.931113 5.351704 7.578699 38 H 3.677386 5.656736 5.119683 5.614996 3.141403 39 H 4.677420 7.270704 3.372761 7.413556 4.267015 40 H 5.003097 8.507869 2.161972 9.978245 6.284227 41 H 5.755401 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934024 5.131895 8.204527 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461787 44 H 3.134150 8.477141 6.176377 8.508770 1.081417 45 H 9.016653 2.729468 11.340676 2.164275 9.445082 46 H 7.369835 4.037324 8.850014 2.145964 7.037047 47 H 10.756274 5.069346 13.191307 3.407429 10.805205 48 H 9.440322 5.897362 11.142510 3.408302 8.796381 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072390 7.516129 8.388234 33 H 5.724754 4.959259 6.826998 6.197000 7.035152 34 H 7.067287 6.504706 8.287838 7.812309 8.621906 35 H 6.224129 4.673018 7.163235 5.859138 7.011343 36 H 7.682959 6.353532 8.740555 7.592816 8.705895 37 H 6.511199 5.540291 7.606912 6.790536 7.733304 38 H 6.937309 5.272651 7.792679 6.348991 7.540692 39 H 8.799834 7.016083 9.685936 8.091635 9.375339 40 H 11.144922 10.237297 12.381629 11.568082 12.580706 41 H 11.211655 9.485826 12.145383 10.565203 11.855808 42 H 9.183134 8.526900 10.302037 9.719821 10.551055 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628691 8.166215 10.342551 8.990623 10.053518 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352667 3.259401 0.000000 34 H 9.983734 2.602145 1.779799 0.000000 35 H 8.252683 3.058808 4.254773 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524660 1.776397 37 H 9.041604 2.475765 4.854601 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460236 3.479938 39 H 10.524014 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492687 6.144220 4.648776 6.444187 41 H 13.000188 5.796713 6.597035 6.121139 5.549536 42 H 11.824350 4.890379 3.588091 2.544640 6.823653 43 H 6.630904 5.145045 4.654729 5.372548 5.919679 44 H 11.034053 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914362 7.076216 6.693342 46 H 4.596625 5.569429 4.485421 6.007416 3.808827 47 H 2.673788 8.950451 7.708656 9.122329 8.185000 48 H 2.674431 8.045498 6.697150 8.343847 6.072744 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413518 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639834 43 H 6.815960 5.598577 6.650141 8.331177 9.347678 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997232 6.729819 7.455333 9.302929 11.181113 46 H 5.517881 4.921022 4.374428 6.001139 9.482342 47 H 9.728432 8.524079 8.818575 10.742198 13.283604 48 H 7.835690 7.198984 6.444932 8.069142 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775709 4.165362 9.283987 0.000000 45 H 11.649128 9.214095 2.256006 10.091581 0.000000 46 H 8.468152 7.982830 4.790295 7.426911 4.295988 47 H 13.195831 11.109481 4.703400 11.264611 2.453586 48 H 10.510200 10.134670 6.341532 8.971616 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334075066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1632 1434. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000507 -0.000002758 -0.000001865 2 9 0.000000407 -0.000001996 -0.000000358 3 9 -0.000000168 0.000001281 0.000000436 4 8 -0.000000315 0.000001281 0.000000551 5 7 0.000000328 -0.000000866 0.000002410 6 7 0.000000111 -0.000000263 -0.000001199 7 7 -0.000000326 0.000000409 0.000003481 8 7 -0.000000031 -0.000000702 0.000004710 9 7 -0.000000371 0.000002066 -0.000000721 10 6 0.000000142 0.000000110 0.000000189 11 6 0.000000161 -0.000000350 -0.000001344 12 6 0.000000150 -0.000001114 0.000001295 13 6 0.000000038 0.000000423 0.000000201 14 6 -0.000000083 0.000000932 -0.000002430 15 6 0.000000299 -0.000000921 -0.000001560 16 6 0.000000049 -0.000000742 0.000000249 17 6 -0.000000529 0.000001760 0.000000345 18 6 0.000000216 -0.000001009 -0.000001645 19 6 0.000000016 -0.000000390 -0.000000030 20 6 -0.000000448 0.000002044 0.000000708 21 6 0.000000127 -0.000001643 0.000003693 22 6 0.000000629 -0.000002455 -0.000001858 23 6 -0.000000220 0.000001020 0.000000202 24 6 0.000000107 -0.000000413 -0.000001332 25 6 -0.000000055 0.000000033 0.000004671 26 6 0.000000175 -0.000001188 -0.000001644 27 6 -0.000000172 0.000000975 -0.000000829 28 6 0.000000161 -0.000000580 -0.000001320 29 6 -0.000000427 0.000001628 -0.000000799 30 6 -0.000000188 0.000000871 -0.000001035 31 6 -0.000000160 0.000001556 -0.000000896 32 1 0.000000251 -0.000001171 -0.000001727 33 1 0.000000188 -0.000001294 0.000001264 34 1 0.000000378 -0.000002193 0.000000941 35 1 -0.000000285 0.000001792 -0.000002119 36 1 -0.000000221 0.000001374 -0.000002393 37 1 -0.000000018 0.000000629 -0.000003536 38 1 -0.000000319 0.000001342 0.000001640 39 1 -0.000000500 0.000002576 0.000000784 40 1 0.000000253 -0.000001237 -0.000000176 41 1 -0.000000622 0.000003130 0.000000905 42 1 0.000000358 -0.000002628 0.000003352 43 1 0.000000734 -0.000003339 -0.000001954 44 1 -0.000000400 0.000001072 0.000005482 45 1 0.000000526 -0.000002267 -0.000001967 46 1 -0.000000258 0.000001598 -0.000000692 47 1 0.000000313 -0.000001136 -0.000001667 48 1 -0.000000506 0.000002753 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000045 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 3.37D-11 DEPred=-1.12D-12 R=-3.00D+01 Trust test=-3.00D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00171 0.00283 0.00363 0.00550 Eigenvalues --- 0.00579 0.00992 0.01267 0.01471 0.01511 Eigenvalues --- 0.01806 0.01904 0.01972 0.02064 0.02074 Eigenvalues --- 0.02135 0.02143 0.02169 0.02175 0.02184 Eigenvalues --- 0.02186 0.02207 0.02211 0.02221 0.02239 Eigenvalues --- 0.02251 0.02269 0.02278 0.02299 0.02475 Eigenvalues --- 0.02519 0.02521 0.02925 0.03894 0.04043 Eigenvalues --- 0.04841 0.04949 0.05526 0.05619 0.05697 Eigenvalues --- 0.05837 0.05898 0.06462 0.06722 0.06987 Eigenvalues --- 0.07493 0.08119 0.08593 0.09324 0.12464 Eigenvalues --- 0.14599 0.14990 0.15721 0.15962 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16056 0.16072 0.16171 0.16931 0.17325 Eigenvalues --- 0.17825 0.18909 0.20108 0.22000 0.22263 Eigenvalues --- 0.22753 0.22926 0.23462 0.23896 0.24185 Eigenvalues --- 0.24316 0.24674 0.24859 0.24947 0.25014 Eigenvalues --- 0.25118 0.25569 0.25872 0.26587 0.27415 Eigenvalues --- 0.27844 0.28782 0.29263 0.30349 0.30974 Eigenvalues --- 0.32140 0.33062 0.33817 0.34455 0.34490 Eigenvalues --- 0.34520 0.34546 0.34809 0.35067 0.35323 Eigenvalues --- 0.35402 0.35423 0.35458 0.35486 0.35538 Eigenvalues --- 0.35549 0.35627 0.35767 0.35906 0.36046 Eigenvalues --- 0.36332 0.41297 0.41826 0.42479 0.42890 Eigenvalues --- 0.42969 0.44822 0.45118 0.45825 0.46306 Eigenvalues --- 0.46746 0.47232 0.47625 0.47652 0.47939 Eigenvalues --- 0.48800 0.49066 0.49709 0.50315 0.52256 Eigenvalues --- 0.53361 0.54170 0.56423 0.57056 0.61588 Eigenvalues --- 0.64325 0.66425 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.30683300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36103 0.63897 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 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 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D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 -0.00000 0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 -0.00000 0.00000 -0.00000 0.01130 D103 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.075381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704299 2.570916 2 9 0 -3.564818 -1.109979 1.739314 3 9 0 -6.999555 -1.094718 -1.432806 4 8 0 -0.861948 0.278057 -1.256857 5 7 0 -2.124826 2.034347 0.723230 6 7 0 1.547881 -1.024382 0.235680 7 7 0 -1.821417 2.733841 -0.390130 8 7 0 -3.503542 3.733398 0.726720 9 7 0 8.642967 0.946374 -1.673436 10 6 0 -1.552119 -0.212998 -0.137304 11 6 0 -0.886022 -1.565482 0.263591 12 6 0 -1.425652 0.802111 1.021567 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803088 -2.517113 -0.931035 15 6 0 0.477276 -1.386085 0.874174 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505742 -0.250988 -1.770246 18 6 0 2.648433 -0.970093 1.060238 19 6 0 -5.297762 -1.109802 0.177566 20 6 0 -4.837590 -0.460823 -2.112651 21 6 0 -3.129628 2.640730 1.372357 22 6 0 2.400713 -1.306958 2.367873 23 6 0 -5.712834 -0.887136 -1.126569 24 6 0 3.943314 -0.567492 0.493733 25 6 0 -2.678040 3.740845 -0.344519 26 6 0 5.121882 -0.592224 1.253821 27 6 0 4.010135 -0.145517 -0.841777 28 6 0 6.330826 -0.203691 0.702314 29 6 0 5.214309 0.244661 -1.404729 30 6 0 6.383944 0.218559 -0.633784 31 6 0 7.629334 0.619737 -1.207260 32 1 0 -1.530005 -2.010459 1.028552 33 1 0 -0.367214 1.031176 1.170257 34 1 0 -1.840316 0.404090 1.947699 35 1 0 -0.145413 -2.104238 -1.697327 36 1 0 -1.793423 -2.677838 -1.364714 37 1 0 -0.405324 -3.484087 -0.612460 38 1 0 -1.056707 1.232898 -1.319144 39 1 0 -2.797723 0.074426 -2.524081 40 1 0 -5.986096 -1.444423 0.944393 41 1 0 -5.196008 -0.299722 -3.123033 42 1 0 -3.543966 2.261833 2.296361 43 1 0 3.083538 -1.339320 3.204851 44 1 0 -2.698139 4.503505 -1.110944 45 1 0 5.101920 -0.923694 2.286730 46 1 0 3.099317 -0.127563 -1.429622 47 1 0 7.236902 -0.227423 1.298226 48 1 0 5.255669 0.571070 -2.438490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601774 4.267223 6.291716 0.000000 5 N 5.064540 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329909 8.709045 3.119502 4.804405 7 N 5.922101 4.727466 6.523661 2.775369 1.349415 8 N 7.145114 4.948475 6.340060 4.780374 2.188069 9 N 9.346512 12.841552 15.776960 9.537484 11.084812 10 C 3.853960 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662122 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915726 4.091203 6.377397 2.814712 5.019897 15 C 1.747558 4.142852 7.830074 3.017314 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251816 9.965665 4.387435 5.650154 19 C 6.530189 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108405 2.353318 4.133286 4.650503 21 C 5.946310 3.793662 6.066206 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127953 5.860860 23 C 7.489515 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630060 11.123665 5.183634 6.606403 25 C 7.063504 5.353432 6.575905 4.015152 2.087647 26 C 4.700494 8.715648 12.425768 6.547298 7.726265 27 C 4.971126 8.060530 11.066327 4.908045 6.696178 28 C 6.074675 9.991020 13.529661 7.470370 8.746845 29 C 6.288426 9.423011 12.287116 6.078148 7.848190 30 C 6.761767 10.313800 13.471496 7.272876 8.805552 31 C 8.186359 11.703984 14.730737 8.498298 10.043483 32 H 2.768739 2.335917 6.067359 3.302529 4.099693 33 H 3.269606 3.890121 7.435274 2.588982 2.072530 34 H 3.396706 2.304286 6.347597 3.352949 2.058642 35 H 4.379224 4.948877 6.933136 2.526414 5.187009 36 H 4.785419 3.902693 5.441941 3.101064 5.164690 37 H 3.825402 4.598873 7.061582 3.844149 5.932442 38 H 5.198059 4.597158 6.383429 0.976490 2.440182 39 H 6.457647 4.490856 4.495906 2.322616 3.852156 40 H 6.933465 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417580 6.092144 4.873802 2.130833 43 H 2.446576 6.811830 11.101192 6.171678 6.683347 44 H 7.998426 6.355023 7.067240 4.609480 3.128838 45 H 4.431603 8.686007 12.661355 7.040521 7.963693 46 H 4.900507 7.444325 10.145078 3.985724 6.049817 47 H 6.774614 10.846687 14.521964 8.507369 9.648221 48 H 7.112147 9.903583 12.408738 6.237576 8.161455 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956613 2.253000 0.000000 9 N 7.607158 10.693234 12.691176 0.000000 10 C 3.226060 2.969900 4.486494 10.375145 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577093 2.425098 3.605136 10.424056 1.545775 13 C 4.665946 3.410362 4.382628 11.816236 1.533408 14 C 3.019359 5.376067 7.007817 10.088353 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516725 4.293473 4.650962 12.916636 2.574844 17 C 5.491902 3.694710 4.702146 12.207956 2.546485 18 C 1.376248 5.983499 7.751185 6.861506 4.433051 19 C 6.846423 5.213526 5.193976 14.212600 3.864356 20 C 6.826895 4.719138 5.237671 13.560920 3.841579 21 C 6.050138 2.196917 1.323096 12.277691 3.593240 22 C 2.313746 6.462277 7.934659 7.770162 4.805990 23 C 7.388677 5.366279 5.446558 14.482744 4.329510 24 C 2.452232 6.701652 8.602768 5.392137 5.542893 25 C 6.395500 1.322852 1.352428 11.736281 4.116249 26 C 3.741237 7.872400 9.663684 4.830544 6.827981 27 C 2.827723 6.519332 8.600088 4.831875 5.607094 28 C 4.875227 8.733934 10.593209 3.508965 7.927538 29 C 4.212376 7.531725 9.628878 3.510029 6.899302 30 C 5.068370 8.585684 10.581467 2.591095 7.963280 31 C 6.462915 9.718736 11.720755 1.162525 9.281020 32 H 3.327819 4.960440 6.080941 10.933113 2.142563 33 H 2.960801 2.729209 4.163566 9.448659 2.159093 34 H 4.056035 3.300537 3.916810 11.104320 2.193421 35 H 2.787445 5.284389 7.157586 9.302818 2.826532 36 H 4.057030 5.498807 6.957194 11.052080 2.764091 37 H 3.253383 6.381018 7.967713 10.130460 3.498705 38 H 3.781094 1.923715 4.052785 9.710371 1.932044 39 H 5.263833 3.546746 4.945094 11.505359 2.707553 40 H 7.578887 6.048421 5.746328 15.052523 4.727223 41 H 7.568760 5.297087 5.826757 13.970373 4.711690 42 H 6.400978 3.226019 2.151955 12.884528 4.001871 43 H 3.357589 7.319366 8.675438 7.741404 5.824768 44 H 7.099269 2.102362 2.149127 11.899171 4.950428 45 H 4.104648 8.275007 9.908386 5.631970 7.117392 46 H 2.446317 5.786346 7.946985 5.651978 4.828378 47 H 5.842012 9.678470 11.461757 3.490787 8.905495 48 H 4.841936 7.678444 9.835784 3.492843 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671717 4.443014 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894421 2.531227 3.605675 6.109153 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565988 7.039515 5.325347 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166255 6.698382 8.332603 6.601823 4.727231 27 C 5.216368 5.823902 7.054960 5.366522 4.118810 28 C 7.357299 7.827932 9.436249 7.675446 5.974248 29 C 6.578294 7.091315 8.324560 6.637835 5.503836 30 C 7.539264 8.004406 9.437790 7.695823 6.303773 31 C 8.913465 9.327041 10.736866 9.001215 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180701 3.539692 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615289 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024529 42 H 5.083814 2.871087 3.914106 6.384890 5.612514 43 H 4.945661 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009816 7.274110 6.979343 45 H 6.352986 6.869370 8.599109 6.911014 4.857618 46 H 4.562620 5.229528 6.210447 4.602966 3.710317 47 H 8.297154 8.727905 10.419690 8.651804 6.871307 48 H 7.041765 7.527644 8.575420 6.965474 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736475 4.287126 6.820664 4.493865 4.968103 22 C 6.653916 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912109 7.791933 1.469603 9.262373 9.160180 25 C 4.871495 4.318856 7.248282 5.537535 5.044201 26 C 9.122900 9.148624 2.509623 10.487859 10.513871 27 C 8.113222 7.573744 2.480287 9.413069 8.944092 28 C 10.318466 10.142675 3.778293 11.675635 11.520576 29 C 9.433832 8.741772 3.759709 10.716430 10.101463 30 C 10.463307 9.965838 4.270439 11.784952 11.338935 31 C 11.808577 11.183248 5.698989 13.115596 12.546375 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620955 5.466216 5.743501 34 H 2.891717 4.126244 4.777535 4.168833 5.120368 35 H 4.553603 3.838186 4.086077 5.572328 4.988972 36 H 3.356486 2.997682 5.341056 4.137361 3.839469 37 H 4.534307 4.626661 4.294592 5.495209 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665866 4.780483 7.093599 4.351208 5.340946 43 H 7.572332 8.327945 2.219235 8.914220 9.580806 44 H 5.757951 4.867454 7.953625 6.318822 5.497747 45 H 9.245012 9.539573 2.743362 10.613039 10.879461 46 H 7.351396 6.614988 2.666937 8.605741 7.973210 47 H 11.249327 11.172309 4.654271 12.615557 12.549180 48 H 9.774628 8.825228 4.627522 11.001999 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036212 8.844039 0.000000 24 C 7.816085 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589257 7.943976 0.000000 26 C 8.863039 3.026007 11.097040 1.402629 9.064709 27 C 7.977580 3.773731 9.755370 1.402182 7.751307 28 C 9.901509 4.408749 12.200888 2.424060 9.890141 29 C 9.114529 4.955439 10.989122 2.424701 8.696926 30 C 10.019958 5.215677 12.157198 2.801044 9.726753 31 C 11.246959 6.620590 13.427235 4.229613 10.804054 32 H 4.930573 4.211798 4.837609 5.685544 6.023355 33 H 3.203504 3.816095 6.126253 4.646943 3.869982 34 H 2.644977 4.592446 5.110263 6.042216 4.134003 35 H 6.390871 4.862537 5.727415 4.886719 6.512241 36 H 6.128962 5.779472 4.315682 6.388861 6.559180 37 H 6.991046 4.636391 5.931115 5.351714 7.578699 38 H 3.677387 5.656741 5.119683 5.614992 3.141403 39 H 4.677425 7.270707 3.372761 7.413558 4.267017 40 H 5.003103 8.507865 2.161972 9.978241 6.284229 41 H 5.755408 9.427340 2.144303 9.832594 5.512394 42 H 1.081213 6.934017 5.131904 8.204506 3.148262 43 H 7.602780 1.080661 9.815387 2.947048 8.461789 44 H 3.134150 8.477143 6.176378 8.508755 1.081417 45 H 9.016628 2.729468 11.340673 2.164275 9.445061 46 H 7.369822 4.037324 8.850017 2.145964 7.037036 47 H 10.756242 5.069345 13.191305 3.407429 10.805176 48 H 9.440299 5.897363 11.142512 3.408302 8.796358 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388235 33 H 5.724735 4.959242 6.826977 6.196980 7.035130 34 H 7.067271 6.504693 8.287819 7.812294 8.621887 35 H 6.224135 4.673022 7.163241 5.859143 7.011349 36 H 7.682965 6.353535 8.740562 7.592820 8.705901 37 H 6.511212 5.540300 7.606927 6.790547 7.733318 38 H 6.937303 5.272646 7.792671 6.348983 7.540682 39 H 8.799836 7.016086 9.685937 8.091637 9.375341 40 H 11.144917 10.237295 12.381623 11.568079 12.580702 41 H 11.211657 9.485830 12.145386 10.565208 11.855811 42 H 9.183107 8.526881 10.302005 9.719796 10.551025 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628671 8.166199 10.342525 8.990601 10.053491 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352643 3.259402 0.000000 34 H 9.983714 2.602147 1.779799 0.000000 35 H 8.252690 3.058808 4.254769 4.738209 0.000000 36 H 9.984345 2.498501 4.713484 4.524661 1.776397 37 H 9.041619 2.475764 4.854599 4.871503 1.774394 38 H 8.708374 4.031755 2.590986 3.460236 3.479937 39 H 10.524015 4.309878 4.524475 4.584989 3.530560 40 H 13.938088 4.492686 6.144220 4.648775 6.444193 41 H 13.000191 5.796710 6.597035 6.121139 5.549543 42 H 11.824317 4.890384 3.588088 2.544641 6.823656 43 H 6.630904 5.145045 4.654731 5.372546 5.919677 44 H 11.034022 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914344 7.076200 6.693347 46 H 4.596625 5.569428 4.485408 6.007406 3.808829 47 H 2.673788 8.950452 7.708634 9.122309 8.185007 48 H 2.674431 8.045498 6.697131 8.343832 6.072749 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694773 2.413517 0.000000 40 H 4.942853 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392826 7.164350 4.507443 5.345866 4.639844 43 H 6.815959 5.598575 6.650148 8.331180 9.347672 44 H 7.242555 8.325090 3.665313 4.650120 7.100206 45 H 7.997239 6.729833 7.455327 9.302930 11.181106 46 H 5.517882 4.921027 4.374425 6.001143 9.482341 47 H 9.728440 8.524095 8.818566 10.742199 13.283598 48 H 7.835694 7.198995 6.444923 8.069145 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217768 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775711 4.165363 9.283991 0.000000 45 H 11.649129 9.214067 2.256004 10.091561 0.000000 46 H 8.468157 7.982817 4.790296 7.426900 4.295988 47 H 13.195833 11.109446 4.703399 11.264583 2.453586 48 H 10.510206 10.134647 6.341532 8.971593 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336387632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2962 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 717. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000654 -0.000002710 -0.000001879 2 9 0.000000390 -0.000002000 -0.000000348 3 9 -0.000000330 0.000001255 0.000000370 4 8 -0.000000236 0.000001277 0.000000596 5 7 -0.000000047 -0.000000826 0.000002869 6 7 0.000000064 -0.000000211 -0.000001380 7 7 -0.000000071 0.000000301 0.000003382 8 7 0.000000053 -0.000001059 0.000004883 9 7 -0.000000404 0.000002040 -0.000000710 10 6 -0.000000131 0.000000045 0.000000201 11 6 0.000000093 -0.000000349 -0.000001428 12 6 0.000000215 -0.000001199 0.000001218 13 6 -0.000000166 0.000000355 0.000000258 14 6 -0.000000133 0.000000954 -0.000002419 15 6 0.000000185 -0.000000945 -0.000001463 16 6 0.000000188 -0.000000605 -0.000000176 17 6 -0.000000261 0.000001745 0.000000705 18 6 0.000000277 -0.000001092 -0.000001423 19 6 0.000000107 -0.000000394 0.000000035 20 6 -0.000000416 0.000002080 0.000000573 21 6 0.000000217 -0.000001575 0.000003496 22 6 0.000000509 -0.000002467 -0.000001769 23 6 -0.000000182 0.000000962 0.000000465 24 6 0.000000133 -0.000000410 -0.000001339 25 6 -0.000000278 0.000000359 0.000004628 26 6 0.000000353 -0.000001172 -0.000001608 27 6 -0.000000164 0.000001030 -0.000000941 28 6 0.000000150 -0.000000541 -0.000001524 29 6 -0.000000236 0.000001664 -0.000000724 30 6 -0.000000127 0.000000861 -0.000000999 31 6 -0.000000314 0.000001524 -0.000000829 32 1 0.000000320 -0.000001169 -0.000001737 33 1 0.000000232 -0.000001273 0.000001279 34 1 0.000000407 -0.000002136 0.000000885 35 1 -0.000000284 0.000001777 -0.000002125 36 1 -0.000000175 0.000001371 -0.000002381 37 1 -0.000000002 0.000000608 -0.000003544 38 1 -0.000000327 0.000001367 0.000001621 39 1 -0.000000548 0.000002580 0.000000752 40 1 0.000000253 -0.000001236 -0.000000194 41 1 -0.000000659 0.000003137 0.000000835 42 1 0.000000445 -0.000002563 0.000003174 43 1 0.000000708 -0.000003340 -0.000002002 44 1 -0.000000381 0.000001077 0.000005460 45 1 0.000000512 -0.000002295 -0.000001959 46 1 -0.000000314 0.000001614 -0.000000707 47 1 0.000000263 -0.000001171 -0.000001674 48 1 -0.000000541 0.000002755 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001491 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 0.000000028 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -1.00D-11 DEPred=-2.08D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00187 0.00277 0.00368 0.00543 Eigenvalues --- 0.00567 0.00990 0.01261 0.01461 0.01510 Eigenvalues --- 0.01806 0.01905 0.01964 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02161 0.02175 0.02185 Eigenvalues --- 0.02185 0.02206 0.02211 0.02220 0.02239 Eigenvalues --- 0.02250 0.02269 0.02278 0.02300 0.02472 Eigenvalues --- 0.02519 0.02522 0.02924 0.03882 0.04088 Eigenvalues --- 0.04835 0.04944 0.05523 0.05616 0.05699 Eigenvalues --- 0.05851 0.05890 0.06449 0.06721 0.06974 Eigenvalues --- 0.07488 0.08068 0.08593 0.09322 0.12381 Eigenvalues --- 0.14462 0.14835 0.15747 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16058 0.16079 0.16162 0.16909 0.17347 Eigenvalues --- 0.17785 0.18894 0.20153 0.21990 0.22281 Eigenvalues --- 0.22744 0.22910 0.23469 0.23829 0.24194 Eigenvalues --- 0.24324 0.24673 0.24888 0.24954 0.25020 Eigenvalues --- 0.25111 0.25581 0.25870 0.26583 0.27414 Eigenvalues --- 0.27829 0.28787 0.29259 0.30347 0.30954 Eigenvalues --- 0.32217 0.33039 0.33866 0.34453 0.34492 Eigenvalues --- 0.34522 0.34554 0.34812 0.35044 0.35265 Eigenvalues --- 0.35401 0.35421 0.35449 0.35484 0.35542 Eigenvalues --- 0.35554 0.35626 0.35794 0.35892 0.36034 Eigenvalues --- 0.36391 0.41212 0.41764 0.42478 0.42786 Eigenvalues --- 0.42969 0.44889 0.45148 0.45827 0.46317 Eigenvalues --- 0.46754 0.47220 0.47629 0.47658 0.47933 Eigenvalues --- 0.48769 0.49129 0.49697 0.50432 0.52314 Eigenvalues --- 0.53389 0.54166 0.56418 0.57037 0.61563 Eigenvalues --- 0.64304 0.66489 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.13923371D-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= 7.91139847D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00001 -0.00001 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-0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.945982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704257 2.570929 2 9 0 -3.564824 -1.109986 1.739309 3 9 0 -6.999543 -1.094739 -1.432832 4 8 0 -0.861945 0.278075 -1.256842 5 7 0 -2.124847 2.034350 0.723241 6 7 0 1.547886 -1.024374 0.235684 7 7 0 -1.821433 2.733853 -0.390112 8 7 0 -3.503583 3.733386 0.726721 9 7 0 8.642982 0.946322 -1.673459 10 6 0 -1.552120 -0.212987 -0.137295 11 6 0 -0.886017 -1.565469 0.263600 12 6 0 -1.425666 0.802119 1.021579 13 6 0 -3.028446 -0.454667 -0.474033 14 6 0 -0.803079 -2.517100 -0.931025 15 6 0 0.477280 -1.386065 0.874183 16 6 0 -3.962272 -0.887631 0.467554 17 6 0 -3.505734 -0.250984 -1.770249 18 6 0 2.648439 -0.970078 1.060242 19 6 0 -5.297759 -1.109816 0.177550 20 6 0 -4.837578 -0.460827 -2.112662 21 6 0 -3.129664 2.640720 1.372359 22 6 0 2.400717 -1.306924 2.367881 23 6 0 -5.712825 -0.887150 -1.126586 24 6 0 3.943321 -0.567490 0.493731 25 6 0 -2.678068 3.740846 -0.344508 26 6 0 5.121894 -0.592245 1.253811 27 6 0 4.010140 -0.145507 -0.841777 28 6 0 6.330840 -0.203726 0.702299 29 6 0 5.214315 0.244658 -1.404734 30 6 0 6.383955 0.218534 -0.633797 31 6 0 7.629347 0.619697 -1.207278 32 1 0 -1.529998 -2.010448 1.028561 33 1 0 -0.367231 1.031192 1.170275 34 1 0 -1.840332 0.404094 1.947708 35 1 0 -0.145408 -2.104221 -1.697320 36 1 0 -1.793414 -2.677832 -1.364703 37 1 0 -0.405307 -3.484071 -0.612451 38 1 0 -1.056709 1.232915 -1.319128 39 1 0 -2.797712 0.074437 -2.524078 40 1 0 -5.986095 -1.444445 0.944373 41 1 0 -5.195991 -0.299725 -3.123046 42 1 0 -3.544009 2.261814 2.296356 43 1 0 3.083542 -1.339275 3.204859 44 1 0 -2.698167 4.503510 -1.110929 45 1 0 5.101934 -0.923725 2.286717 46 1 0 3.099317 -0.127537 -1.429616 47 1 0 7.236919 -0.227475 1.298204 48 1 0 5.255673 0.571073 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064527 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329918 8.709044 3.119502 4.804423 7 N 5.922085 4.727467 6.523665 2.775371 1.349415 8 N 7.145102 4.948468 6.340047 4.780371 2.188069 9 N 9.346512 12.841570 15.776958 9.537492 11.084860 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389765 3.834667 12 C 3.662110 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906056 14 C 3.915733 4.091196 6.377389 2.814715 5.019898 15 C 1.747558 4.142858 7.830075 3.017309 4.300360 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613636 3.610052 2.744650 3.653367 18 C 2.535651 6.251827 9.965667 4.387432 5.650170 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650501 21 C 5.946300 3.793654 6.066194 4.199683 1.341154 22 C 1.711045 6.001797 10.141762 5.127944 5.860861 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630073 11.123665 5.183635 6.606430 25 C 7.063489 5.353429 6.575901 4.015152 2.087647 26 C 4.700494 8.715666 12.425771 6.547302 7.726303 27 C 4.971126 8.060540 11.066323 4.908046 6.696203 28 C 6.074675 9.991039 13.529663 7.470376 8.746889 29 C 6.288426 9.423023 12.287112 6.078152 7.848222 30 C 6.761767 10.313816 13.471495 7.272881 8.805593 31 C 8.186359 11.704001 14.730736 8.498306 10.043528 32 H 2.768741 2.335917 6.067363 3.302529 4.099691 33 H 3.269589 3.890122 7.435275 2.588981 2.072530 34 H 3.396698 2.304288 6.347599 3.352949 2.058642 35 H 4.379231 4.948871 6.933122 2.526416 5.187010 36 H 4.785425 3.902681 5.441930 3.101073 5.164690 37 H 3.825414 4.598869 7.061578 3.844151 5.932442 38 H 5.198044 4.597158 6.383430 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852154 40 H 6.933473 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417568 6.092126 4.873797 2.130833 43 H 2.446576 6.811841 11.101197 6.171667 6.683345 44 H 7.998411 6.355021 7.067237 4.609480 3.128838 45 H 4.431603 8.686026 12.661360 7.040525 7.963732 46 H 4.900507 7.444331 10.145071 3.985721 6.049830 47 H 6.774614 10.846707 14.521968 8.507376 9.648270 48 H 7.112147 9.903593 12.408731 6.237580 8.161484 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956633 2.253001 0.000000 9 N 7.607158 10.693280 12.691242 0.000000 10 C 3.226066 2.969902 4.486490 10.375158 0.000000 11 C 2.493482 4.448204 5.928237 10.043063 1.560005 12 C 3.577111 2.425098 3.605136 10.424092 1.545775 13 C 4.665949 3.410364 4.382619 11.816243 1.533407 14 C 3.019351 5.376071 7.007811 10.088338 2.549511 15 C 1.297959 4.884286 6.486740 8.866183 2.552972 16 C 5.516730 4.293475 4.650953 12.916646 2.574844 17 C 5.491901 3.694712 4.702134 12.207956 2.546485 18 C 1.376248 5.983510 7.751205 6.861505 4.433055 19 C 6.846426 5.213528 5.193964 14.212607 3.864356 20 C 6.826893 4.719140 5.237658 13.560917 3.841579 21 C 6.050158 2.196917 1.323096 12.277751 3.593236 22 C 2.313746 6.462272 7.934664 7.770162 4.805989 23 C 7.388677 5.366282 5.446544 14.482744 4.329510 24 C 2.452232 6.701675 8.602802 5.392137 5.542900 25 C 6.395517 1.322853 1.352428 11.736339 4.116248 26 C 3.741236 7.872433 9.663734 4.830544 6.827992 27 C 2.827724 6.519353 8.600118 4.831874 5.607101 28 C 4.875227 8.733973 10.593267 3.508965 7.927550 29 C 4.212376 7.531753 9.628919 3.510028 6.899311 30 C 5.068370 8.585721 10.581522 2.591095 7.963292 31 C 6.462915 9.718778 11.720816 1.162525 9.281032 32 H 3.327818 4.960440 6.080935 10.933111 2.142563 33 H 2.960825 2.729207 4.163568 9.448701 2.159093 34 H 4.056054 3.300537 3.916810 11.104357 2.193421 35 H 2.787440 5.284393 7.157581 9.302805 2.826531 36 H 4.057025 5.498814 6.957187 11.052067 2.764093 37 H 3.253369 6.381021 7.967709 10.130432 3.498706 38 H 3.781099 1.923718 4.052783 9.710391 1.932044 39 H 5.263830 3.546748 4.945084 11.505356 2.707554 40 H 7.578890 6.048424 5.746318 15.052531 4.727222 41 H 7.568756 5.297090 5.826743 13.970365 4.711690 42 H 6.400999 3.226019 2.151955 12.884591 4.001865 43 H 3.357589 7.319356 8.675441 7.741403 5.824765 44 H 7.099284 2.102362 2.149127 11.899231 4.950428 45 H 4.104646 8.275041 9.908440 5.631970 7.117402 46 H 2.446319 5.786355 7.947000 5.651977 4.828381 47 H 5.842011 9.678514 11.461824 3.490787 8.905508 48 H 4.841937 7.678471 9.835821 3.492842 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819907 4.485912 17 C 3.567538 3.637308 1.396233 3.625454 4.913840 18 C 3.671717 4.443029 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838547 5.823460 20 C 4.741486 4.802045 2.440923 4.679926 6.166443 21 C 4.894418 2.531226 3.605666 6.109147 5.428925 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068610 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566011 7.039519 5.325338 3.581655 25 C 5.633669 3.474309 4.212110 6.559076 6.142203 26 C 6.166253 6.698412 8.332611 6.601809 4.727230 27 C 5.216369 5.823923 7.054963 5.366516 4.118811 28 C 7.357297 7.827966 9.436257 7.675431 5.974247 29 C 6.578294 7.091341 8.324564 6.637827 5.503837 30 C 7.539263 8.004438 9.437797 7.695811 6.303773 31 C 8.913465 9.327076 10.736873 9.001201 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830886 4.230411 3.119047 35 H 2.164246 4.180704 3.539684 1.090966 2.741553 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778566 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940326 40 H 5.146736 5.084341 3.426255 5.615280 6.464020 41 H 5.625597 5.710282 3.426299 5.386964 7.024527 42 H 5.083809 2.871087 3.914093 6.384881 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009814 7.274111 6.979344 45 H 6.352984 6.869401 8.599118 6.910998 4.857616 46 H 4.562622 5.229540 6.210445 4.602967 3.710318 47 H 8.297152 8.727942 10.419700 8.651787 6.871306 48 H 7.041766 7.527667 8.575422 6.965468 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736465 4.287116 6.820685 4.493854 4.968091 22 C 6.653922 7.288710 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791932 1.469603 9.262379 9.160178 25 C 4.871492 4.318851 7.248297 5.537532 5.044196 26 C 9.122912 9.148625 2.509623 10.487868 10.513871 27 C 8.113227 7.573740 2.480287 9.413071 8.944087 28 C 10.318478 10.142677 3.778293 11.675644 11.520575 29 C 9.433838 8.741769 3.759709 10.716433 10.101457 30 C 10.463316 9.965837 4.270439 11.784959 11.338932 31 C 11.808587 11.183248 5.698989 13.115603 12.546373 32 H 2.737043 3.851309 4.306125 3.966280 4.817540 33 H 4.135217 4.487856 3.620974 5.466217 5.743500 34 H 2.891719 4.126244 4.777553 4.168835 5.120369 35 H 4.553594 3.838176 4.086075 5.572316 4.988959 36 H 3.356476 2.997682 5.341052 4.137349 3.839465 37 H 4.534304 4.626661 4.294581 5.495205 5.570966 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665851 4.780470 7.093624 4.351191 5.340929 43 H 7.572339 8.327943 2.219235 8.914228 9.580806 44 H 5.757949 4.867451 7.953637 6.318820 5.497744 45 H 9.245025 9.539575 2.743361 10.613050 10.879463 46 H 7.351397 6.614981 2.666938 8.605740 7.973202 47 H 11.249341 11.172311 4.654271 12.615568 12.549181 48 H 9.774632 8.825224 4.627522 11.002000 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036200 8.844042 0.000000 24 C 7.816119 2.537485 9.796366 0.000000 25 C 2.088504 7.657095 5.589253 7.944005 0.000000 26 C 8.863087 3.026008 11.097044 1.402629 9.064751 27 C 7.977610 3.773730 9.755368 1.402182 7.751332 28 C 9.901564 4.408750 12.200891 2.424060 9.890191 29 C 9.114568 4.955438 10.989120 2.424701 8.696961 30 C 10.020010 5.215676 12.157198 2.801043 9.726800 31 C 11.247016 6.620589 13.427235 4.229613 10.804108 32 H 4.930567 4.211799 4.837613 5.685543 6.023352 33 H 3.203507 3.816095 6.126254 4.646973 3.869982 34 H 2.644976 4.592453 5.110264 6.042241 4.134002 35 H 6.390866 4.862540 5.727402 4.886712 6.512241 36 H 6.128953 5.779473 4.315672 6.388854 6.559180 37 H 6.991041 4.636391 5.931111 5.351697 7.578698 38 H 3.677385 5.656732 5.119684 5.615000 3.141403 39 H 4.677416 7.270701 3.372761 7.413554 4.267013 40 H 5.003093 8.507873 2.161972 9.978249 6.284226 41 H 5.755396 9.427338 2.144303 9.832589 5.512388 42 H 1.081213 6.934030 5.131887 8.204543 3.148262 43 H 7.602785 1.080661 9.815392 2.947048 8.461784 44 H 3.134150 8.477140 6.176376 8.508781 1.081417 45 H 9.016680 2.729469 11.340679 2.164275 9.445105 46 H 7.369838 4.037323 8.850011 2.145964 7.037047 47 H 10.756305 5.069346 13.191310 3.407429 10.805233 48 H 9.440334 5.897362 11.142507 3.408302 8.796390 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072389 7.516129 8.388233 33 H 5.724772 4.959269 6.827018 6.197012 7.035169 34 H 7.067303 6.504715 8.287855 7.812320 8.621920 35 H 6.224123 4.673017 7.163228 5.859136 7.011338 36 H 7.682953 6.353531 8.740549 7.592814 8.705890 37 H 6.511186 5.540286 7.606899 6.790529 7.733293 38 H 6.937316 5.272653 7.792687 6.348994 7.540698 39 H 8.799834 7.016079 9.685935 8.091631 9.375337 40 H 11.144928 10.237299 12.381634 11.568084 12.580710 41 H 11.211654 9.485821 12.145382 10.565199 11.855804 42 H 9.183159 8.526912 10.302065 9.719837 10.551078 43 H 2.918822 4.319599 4.254084 5.319529 5.296676 44 H 9.628710 8.166222 10.342574 8.990636 10.053538 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352684 3.259400 0.000000 34 H 9.983749 2.602144 1.779798 0.000000 35 H 8.252677 3.058808 4.254776 4.738211 0.000000 36 H 9.984333 2.498499 4.713488 4.524659 1.776397 37 H 9.041593 2.475765 4.854602 4.871503 1.774394 38 H 8.708393 4.031755 2.590984 3.460236 3.479939 39 H 10.524012 4.309883 4.524474 4.584989 3.530552 40 H 13.938097 4.492688 6.144220 4.648777 6.444181 41 H 13.000184 5.796716 6.597034 6.121140 5.549530 42 H 11.824376 4.890375 3.588092 2.544640 6.823649 43 H 6.630903 5.145046 4.654727 5.372551 5.919681 44 H 11.034076 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837138 5.914381 7.076234 6.693334 46 H 4.596625 5.569430 4.485425 6.007419 3.808830 47 H 2.673788 8.950449 7.708677 9.122348 8.184992 48 H 2.674430 8.045499 6.697160 8.343856 6.072744 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813904 0.000000 39 H 3.150834 4.694774 2.413517 0.000000 40 H 4.942838 6.142391 6.049011 4.950044 0.000000 41 H 4.508292 6.276447 4.768307 2.500100 4.298667 42 H 6.392811 7.164342 4.507440 5.345854 4.639827 43 H 6.815961 5.598578 6.650136 8.331174 9.347683 44 H 7.242559 8.325091 3.665314 4.650116 7.100204 45 H 7.997223 6.729804 7.455340 9.302929 11.181119 46 H 5.517884 4.921024 4.374425 6.001133 9.482341 47 H 9.728424 8.524063 8.818585 10.742198 13.283611 48 H 7.835690 7.198981 6.444934 8.069138 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217752 0.000000 43 H 10.472521 7.597213 0.000000 44 H 5.775708 4.165362 9.283983 0.000000 45 H 11.649127 9.214124 2.256009 10.091603 0.000000 46 H 8.468146 7.982834 4.790294 7.426910 4.295988 47 H 13.195830 11.109513 4.703401 11.264639 2.453586 48 H 10.510194 10.134683 6.341530 8.971625 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332293316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000527 -0.000002787 -0.000001919 2 9 0.000000423 -0.000001998 -0.000000314 3 9 -0.000000190 0.000001284 0.000000434 4 8 -0.000000315 0.000001282 0.000000524 5 7 0.000000175 -0.000000909 0.000002637 6 7 0.000000148 -0.000000218 -0.000001283 7 7 -0.000000255 0.000000371 0.000003308 8 7 0.000000029 -0.000000818 0.000004770 9 7 -0.000000308 0.000002100 -0.000000743 10 6 0.000000103 0.000000057 0.000000205 11 6 0.000000084 -0.000000270 -0.000001348 12 6 0.000000166 -0.000001147 0.000001282 13 6 -0.000000001 0.000000425 0.000000170 14 6 -0.000000070 0.000000921 -0.000002443 15 6 0.000000305 -0.000000963 -0.000001466 16 6 0.000000023 -0.000000722 0.000000143 17 6 -0.000000448 0.000001746 0.000000447 18 6 0.000000147 -0.000001038 -0.000001615 19 6 0.000000071 -0.000000384 0.000000030 20 6 -0.000000469 0.000002047 0.000000679 21 6 0.000000166 -0.000001600 0.000003656 22 6 0.000000605 -0.000002477 -0.000001805 23 6 -0.000000217 0.000001021 0.000000202 24 6 0.000000141 -0.000000413 -0.000001337 25 6 -0.000000133 0.000000179 0.000004677 26 6 0.000000283 -0.000001197 -0.000001611 27 6 -0.000000169 0.000001017 -0.000000937 28 6 0.000000168 -0.000000528 -0.000001487 29 6 -0.000000244 0.000001636 -0.000000700 30 6 -0.000000051 0.000000926 -0.000001091 31 6 -0.000000510 0.000001433 -0.000000749 32 1 0.000000263 -0.000001171 -0.000001725 33 1 0.000000187 -0.000001282 0.000001264 34 1 0.000000390 -0.000002193 0.000000940 35 1 -0.000000285 0.000001792 -0.000002112 36 1 -0.000000212 0.000001381 -0.000002387 37 1 -0.000000021 0.000000631 -0.000003530 38 1 -0.000000304 0.000001354 0.000001637 39 1 -0.000000509 0.000002566 0.000000772 40 1 0.000000241 -0.000001231 -0.000000187 41 1 -0.000000632 0.000003129 0.000000893 42 1 0.000000384 -0.000002607 0.000003314 43 1 0.000000744 -0.000003325 -0.000001960 44 1 -0.000000385 0.000001061 0.000005464 45 1 0.000000503 -0.000002276 -0.000001963 46 1 -0.000000277 0.000001591 -0.000000677 47 1 0.000000270 -0.000001142 -0.000001663 48 1 -0.000000543 0.000002749 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001490 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 0.000000039 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= 2.18D-11 DEPred=-3.95D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00197 0.00282 0.00363 0.00540 Eigenvalues --- 0.00565 0.00990 0.01249 0.01475 0.01511 Eigenvalues --- 0.01808 0.01909 0.01969 0.02065 0.02074 Eigenvalues --- 0.02135 0.02143 0.02168 0.02175 0.02185 Eigenvalues --- 0.02186 0.02206 0.02211 0.02221 0.02239 Eigenvalues --- 0.02251 0.02269 0.02278 0.02301 0.02475 Eigenvalues --- 0.02520 0.02526 0.02925 0.03888 0.04056 Eigenvalues --- 0.04825 0.04950 0.05524 0.05617 0.05697 Eigenvalues --- 0.05838 0.05894 0.06465 0.06720 0.06982 Eigenvalues --- 0.07491 0.08109 0.08588 0.09326 0.12378 Eigenvalues --- 0.14568 0.14836 0.15732 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16057 0.16074 0.16165 0.16931 0.17340 Eigenvalues --- 0.17805 0.18902 0.20058 0.21995 0.22264 Eigenvalues --- 0.22743 0.22913 0.23455 0.23852 0.24180 Eigenvalues --- 0.24289 0.24678 0.24870 0.24944 0.25016 Eigenvalues --- 0.25118 0.25581 0.25870 0.26595 0.27413 Eigenvalues --- 0.27823 0.28766 0.29266 0.30315 0.30975 Eigenvalues --- 0.32175 0.33045 0.33743 0.34453 0.34493 Eigenvalues --- 0.34521 0.34547 0.34808 0.35055 0.35295 Eigenvalues --- 0.35400 0.35418 0.35450 0.35474 0.35538 Eigenvalues --- 0.35553 0.35623 0.35785 0.35907 0.36041 Eigenvalues --- 0.36343 0.41276 0.41790 0.42475 0.42839 Eigenvalues --- 0.42968 0.44850 0.45106 0.45829 0.46255 Eigenvalues --- 0.46741 0.47168 0.47598 0.47654 0.47907 Eigenvalues --- 0.48775 0.49079 0.49696 0.50328 0.52206 Eigenvalues --- 0.53368 0.54127 0.56395 0.57052 0.61561 Eigenvalues --- 0.64311 0.66427 1.26796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.78549317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79082352D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 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D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.493326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748872 -1.704310 2.570907 2 9 0 -3.564816 -1.109986 1.739311 3 9 0 -6.999559 -1.094707 -1.432803 4 8 0 -0.861950 0.278060 -1.256858 5 7 0 -2.124823 2.034343 0.723238 6 7 0 1.547881 -1.024385 0.235675 7 7 0 -1.821417 2.733841 -0.390120 8 7 0 -3.503536 3.733397 0.726740 9 7 0 8.642968 0.946373 -1.673433 10 6 0 -1.552119 -0.212998 -0.137307 11 6 0 -0.886022 -1.565485 0.263581 12 6 0 -1.425650 0.802105 1.021568 13 6 0 -3.028449 -0.454668 -0.474034 14 6 0 -0.803089 -2.517110 -0.931049 15 6 0 0.477276 -1.386091 0.874166 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505745 -0.250980 -1.770246 18 6 0 2.648432 -0.970096 1.060235 19 6 0 -5.297763 -1.109800 0.177566 20 6 0 -4.837594 -0.460812 -2.112649 21 6 0 -3.129621 2.640726 1.372372 22 6 0 2.400710 -1.306966 2.367868 23 6 0 -5.712837 -0.887128 -1.126567 24 6 0 3.943313 -0.567492 0.493732 25 6 0 -2.678037 3.740846 -0.344502 26 6 0 5.121871 -0.592172 1.253837 27 6 0 4.010145 -0.145567 -0.841794 28 6 0 6.330816 -0.203640 0.702331 29 6 0 5.214319 0.244610 -1.404744 30 6 0 6.383945 0.218559 -0.633783 31 6 0 7.629334 0.619736 -1.207258 32 1 0 -1.530006 -2.010466 1.028540 33 1 0 -0.367211 1.031169 1.170257 34 1 0 -1.840312 0.404081 1.947700 35 1 0 -0.145413 -2.104231 -1.697340 36 1 0 -1.793424 -2.677833 -1.364729 37 1 0 -0.405324 -3.484086 -0.612479 38 1 0 -1.056708 1.232902 -1.319141 39 1 0 -2.797727 0.074437 -2.524080 40 1 0 -5.986096 -1.444423 0.944393 41 1 0 -5.196012 -0.299706 -3.123030 42 1 0 -3.543957 2.261825 2.296375 43 1 0 3.083534 -1.339333 3.204846 44 1 0 -2.698138 4.503510 -1.110924 45 1 0 5.101902 -0.923598 2.286760 46 1 0 3.099334 -0.127653 -1.429651 47 1 0 7.236884 -0.227331 1.298256 48 1 0 5.255687 0.570979 -2.438517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433134 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601775 4.267223 6.291715 0.000000 5 N 5.064536 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329908 8.709046 3.119504 4.804403 7 N 5.922099 4.727465 6.523658 2.775369 1.349415 8 N 7.145109 4.948476 6.340062 4.780375 2.188069 9 N 9.346513 12.841551 15.776963 9.537487 11.084811 10 C 3.853958 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906058 14 C 3.915728 4.091205 6.377400 2.814710 5.019897 15 C 1.747558 4.142851 7.830074 3.017315 4.300356 16 C 5.223593 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744649 3.653369 18 C 2.535651 6.251813 9.965665 4.387436 5.650149 19 C 6.530185 2.332842 2.342995 4.864171 4.500104 20 C 7.395308 4.108404 2.353318 4.133286 4.650503 21 C 5.946304 3.793663 6.066208 4.199687 1.341154 22 C 1.711045 6.001782 10.141756 5.127953 5.860853 23 C 7.489512 3.588443 1.338851 4.990565 4.983033 24 C 3.976364 7.630058 11.123666 5.183636 6.606398 25 C 7.063501 5.353432 6.575905 4.015153 2.087647 26 C 4.700494 8.715639 12.425765 6.547291 7.726234 27 C 4.971127 8.060536 11.066333 4.908060 6.696205 28 C 6.074675 9.991012 13.529659 7.470364 8.746818 29 C 6.288427 9.423016 12.287122 6.078161 7.848214 30 C 6.761768 10.313799 13.471498 7.272878 8.805550 31 C 8.186360 11.703983 14.730740 8.498301 10.043481 32 H 2.768738 2.335918 6.067358 3.302528 4.099694 33 H 3.269604 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379225 4.948880 6.933140 2.526413 5.187008 36 H 4.785420 3.902697 5.441945 3.101062 5.164691 37 H 3.825404 4.598876 7.061586 3.844148 5.932442 38 H 5.198058 4.597158 6.383428 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933462 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.753999 5.447363 42 H 5.850981 3.417582 6.092148 4.873802 2.130833 43 H 2.446576 6.811824 11.101189 6.171678 6.683341 44 H 7.998424 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.685991 12.661350 7.040508 7.963640 46 H 4.900508 7.444339 10.145089 3.985753 6.049873 47 H 6.774614 10.846674 14.521960 8.507358 9.648179 48 H 7.112148 9.903594 12.408747 6.237596 8.161498 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956612 2.253000 0.000000 9 N 7.607157 10.693236 12.691174 0.000000 10 C 3.226060 2.969899 4.486495 10.375145 0.000000 11 C 2.493482 4.448202 5.928241 10.043063 1.560005 12 C 3.577091 2.425098 3.605136 10.424055 1.545775 13 C 4.665947 3.410360 4.382630 11.816237 1.533407 14 C 3.019359 5.376066 7.007818 10.088352 2.549511 15 C 1.297959 4.884286 6.486737 8.866182 2.552972 16 C 5.516725 4.293472 4.650964 12.916636 2.574844 17 C 5.491904 3.694708 4.702148 12.207959 2.546485 18 C 1.376248 5.983497 7.751179 6.861506 4.433050 19 C 6.846423 5.213523 5.193977 14.212601 3.864356 20 C 6.826897 4.719135 5.237674 13.560923 3.841579 21 C 6.050136 2.196917 1.323096 12.277688 3.593241 22 C 2.313745 6.462274 7.934651 7.770164 4.805988 23 C 7.388678 5.366277 5.446560 14.482746 4.329510 24 C 2.452232 6.701650 8.602761 5.392138 5.542892 25 C 6.395500 1.322852 1.352428 11.736282 4.116250 26 C 3.741239 7.872370 9.663645 4.830544 6.827972 27 C 2.827720 6.519365 8.600120 4.831874 5.607105 28 C 4.875229 8.733908 10.593174 3.508965 7.927530 29 C 4.212374 7.531754 9.628907 3.510028 6.899311 30 C 5.068370 8.585684 10.581464 2.591095 7.963281 31 C 6.462915 9.718737 11.720752 1.162525 9.281020 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960798 2.729209 4.163565 9.448656 2.159093 34 H 4.056032 3.300537 3.916810 11.104317 2.193421 35 H 2.787446 5.284388 7.157587 9.302817 2.826532 36 H 4.057031 5.498806 6.957197 11.052079 2.764091 37 H 3.253383 6.381017 7.967715 10.130458 3.498705 38 H 3.781095 1.923715 4.052785 9.710373 1.932044 39 H 5.263835 3.546745 4.945097 11.505363 2.707553 40 H 7.578887 6.048419 5.746329 15.052523 4.727223 41 H 7.568762 5.297084 5.826759 13.970377 4.711690 42 H 6.400975 3.226019 2.151956 12.884523 4.001872 43 H 3.357589 7.319363 8.675430 7.741406 5.824766 44 H 7.099270 2.102362 2.149127 11.899174 4.950428 45 H 4.104653 8.274956 9.908321 5.631969 7.117376 46 H 2.446312 5.786412 7.947050 5.651977 4.828400 47 H 5.842014 9.678428 11.461702 3.490786 8.905482 48 H 4.841933 7.678496 9.835839 3.492843 7.228860 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097833 1.395019 3.819917 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443009 5.903103 4.274512 2.218466 19 C 4.436046 4.400112 2.450218 4.838558 5.823458 20 C 4.741486 4.802045 2.440923 4.679933 6.166445 21 C 4.894422 2.531227 3.605677 6.109155 5.428920 22 C 3.911197 4.571841 6.186969 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565984 7.039515 5.325349 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166257 6.698357 8.332596 6.601838 4.727232 27 C 5.216366 5.823922 7.054969 5.366507 4.118809 28 C 7.357301 7.827911 9.436243 7.675458 5.974249 29 C 6.578292 7.091332 8.324568 6.637822 5.503835 30 C 7.539264 8.004404 9.437791 7.695823 6.303773 31 C 8.913465 9.327039 10.736867 9.001214 7.714118 32 H 1.094479 2.814515 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119039 35 H 2.164246 4.180700 3.539694 1.090966 2.741552 36 H 2.170734 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637643 4.940330 40 H 5.146738 5.084340 3.426256 5.615292 6.464016 41 H 5.625598 5.710282 3.426299 5.386970 7.024529 42 H 5.083815 2.871087 3.914109 6.384892 5.612511 43 H 4.945661 5.448412 7.188402 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979344 45 H 6.352992 6.869330 8.599098 6.911041 4.857622 46 H 4.562615 5.229569 6.210464 4.602935 3.710314 47 H 8.297157 8.727874 10.419681 8.651823 6.871308 48 H 7.041762 7.527674 8.575433 6.965451 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736477 4.287129 6.820657 4.493867 4.968106 22 C 6.653913 7.288711 1.372863 8.006421 8.554768 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791935 1.469603 9.262373 9.160182 25 C 4.871495 4.318857 7.248278 5.537534 5.044201 26 C 9.122893 9.148620 2.509624 10.487854 10.513868 27 C 8.113229 7.573753 2.480287 9.413075 8.944100 28 C 10.318459 10.142672 3.778293 11.675630 11.520574 29 C 9.433838 8.741780 3.759709 10.716436 10.101470 30 C 10.463307 9.965840 4.270440 11.784953 11.338938 31 C 11.808577 11.183251 5.698989 13.115597 12.546378 32 H 2.737040 3.851303 4.306125 3.966277 4.817534 33 H 4.135217 4.487856 3.620949 5.466216 5.743500 34 H 2.891718 4.126244 4.777528 4.168834 5.120368 35 H 4.553606 3.838188 4.086080 5.572331 4.988974 36 H 3.356490 2.997683 5.341057 4.137366 3.839471 37 H 4.534310 4.626662 4.294594 5.495213 5.570970 38 H 4.016372 2.898824 4.923687 5.070989 4.218224 39 H 3.351364 1.084183 6.602954 3.866716 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665869 4.780487 7.093591 4.351212 5.340950 43 H 7.572328 8.327944 2.219236 8.914216 9.580805 44 H 5.757950 4.867454 7.953622 6.318821 5.497746 45 H 9.245000 9.539565 2.743363 10.613030 10.879455 46 H 7.351411 6.615004 2.666937 8.605753 7.973224 47 H 11.249317 11.172302 4.654272 12.615548 12.549175 48 H 9.774639 8.825242 4.627522 11.002009 10.151113 21 22 23 24 25 21 C 0.000000 22 C 6.867303 0.000000 23 C 5.036214 8.844037 0.000000 24 C 7.816078 2.537486 9.796365 0.000000 25 C 2.088504 7.657091 5.589256 7.943973 0.000000 26 C 8.863002 3.026006 11.097037 1.402629 9.064674 27 C 7.977607 3.773732 9.755377 1.402182 7.751341 28 C 9.901476 4.408750 12.200885 2.424060 9.890109 29 C 9.114554 4.955441 10.989129 2.424702 8.696958 30 C 10.019954 5.215678 12.157200 2.801044 9.726752 31 C 11.246955 6.620591 13.427237 4.229613 10.804054 32 H 4.930575 4.211797 4.837608 5.685544 6.023355 33 H 3.203503 3.816089 6.126253 4.646938 3.869982 34 H 2.644977 4.592438 5.110263 6.042210 4.134003 35 H 6.390871 4.862539 5.727419 4.886721 6.512241 36 H 6.128965 5.779473 4.315686 6.388863 6.559180 37 H 6.991047 4.636394 5.931118 5.351716 7.578699 38 H 3.677387 5.656740 5.119682 5.614993 3.141403 39 H 4.677427 7.270707 3.372761 7.413561 4.267018 40 H 5.003105 8.507861 2.161972 9.978240 6.284228 41 H 5.755411 9.427339 2.144303 9.832596 5.512394 42 H 1.081213 6.934007 5.131909 8.204497 3.148262 43 H 7.602771 1.080661 9.815384 2.947049 8.461785 44 H 3.134150 8.477139 6.176377 8.508752 1.081417 45 H 9.016567 2.729466 11.340666 2.164276 9.445001 46 H 7.369880 4.037326 8.850029 2.145964 7.037105 47 H 10.756192 5.069345 13.191299 3.407429 10.805126 48 H 9.440345 5.897365 11.142522 3.408302 8.796416 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805129 6.137529 8.072394 7.516127 8.388234 33 H 5.724705 4.959265 6.826952 6.196999 7.035126 34 H 7.067246 6.504709 8.287798 7.812307 8.621883 35 H 6.224151 4.673006 7.163254 5.859130 7.011349 36 H 7.682979 6.353522 8.740574 7.592808 8.705901 37 H 6.511235 5.540276 7.606946 6.790526 7.733317 38 H 6.937287 5.272669 7.792657 6.349003 7.540684 39 H 8.799833 7.016096 9.685935 8.091647 9.375344 40 H 11.144910 10.237301 12.381618 11.568085 12.580702 41 H 11.211656 9.485839 12.145385 10.565216 11.855815 42 H 9.183069 8.526904 10.301972 9.719817 10.551018 43 H 2.918819 4.319604 4.254083 5.319534 5.296680 44 H 9.628635 8.166236 10.342493 8.990637 10.053492 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352640 3.259404 0.000000 34 H 9.983710 2.602149 1.779799 0.000000 35 H 8.252689 3.058808 4.254767 4.738209 0.000000 36 H 9.984344 2.498500 4.713484 4.524663 1.776397 37 H 9.041618 2.475764 4.854598 4.871503 1.774394 38 H 8.708377 4.031755 2.590986 3.460236 3.479935 39 H 10.524019 4.309877 4.524474 4.584989 3.530561 40 H 13.938088 4.492686 6.144220 4.648776 6.444197 41 H 13.000195 5.796709 6.597034 6.121139 5.549545 42 H 11.824311 4.890386 3.588087 2.544640 6.823658 43 H 6.630906 5.145044 4.654726 5.372538 5.919679 44 H 11.034023 6.955122 4.763839 5.186171 7.107920 45 H 4.580170 6.837148 5.914296 7.076159 6.693375 46 H 4.596624 5.569422 4.485457 6.007440 3.808793 47 H 2.673788 8.950456 7.708597 9.122277 8.185026 48 H 2.674431 8.045493 6.697164 8.343858 6.072724 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813901 0.000000 39 H 3.150826 4.694772 2.413517 0.000000 40 H 4.942858 6.142401 6.049010 4.950044 0.000000 41 H 4.508295 6.276451 4.768306 2.500100 4.298667 42 H 6.392830 7.164352 4.507444 5.345869 4.639847 43 H 6.815960 5.598577 6.650147 8.331180 9.347667 44 H 7.242555 8.325090 3.665314 4.650120 7.100205 45 H 7.997264 6.729876 7.455300 9.302924 11.181096 46 H 5.517854 4.920979 4.374472 6.001161 9.482352 47 H 9.728458 8.524125 8.818544 10.742193 13.283589 48 H 7.835672 7.198959 6.444957 8.069160 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217772 0.000000 43 H 10.472523 7.597190 0.000000 44 H 5.775711 4.165363 9.283987 0.000000 45 H 11.649125 9.214005 2.255998 10.091501 0.000000 46 H 8.468170 7.982868 4.790301 7.426973 4.295989 47 H 13.195829 11.109395 4.703398 11.264531 2.453584 48 H 10.510217 10.134688 6.341537 8.971657 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336719730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000001 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3299 2874. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000636 -0.000002658 -0.000001949 2 9 0.000000394 -0.000001994 -0.000000389 3 9 -0.000000352 0.000001250 0.000000367 4 8 -0.000000141 0.000001257 0.000000540 5 7 -0.000000112 -0.000000829 0.000002845 6 7 0.000000117 -0.000000182 -0.000001433 7 7 0.000000061 0.000000291 0.000003433 8 7 0.000000034 -0.000000989 0.000004905 9 7 -0.000000401 0.000002042 -0.000000720 10 6 -0.000000144 0.000000067 0.000000263 11 6 0.000000127 -0.000000425 -0.000001423 12 6 0.000000217 -0.000001143 0.000001211 13 6 -0.000000211 0.000000335 0.000000216 14 6 -0.000000152 0.000000921 -0.000002441 15 6 0.000000080 -0.000000933 -0.000001328 16 6 0.000000170 -0.000000619 -0.000000146 17 6 -0.000000242 0.000001747 0.000000723 18 6 0.000000275 -0.000001094 -0.000001375 19 6 0.000000160 -0.000000392 0.000000088 20 6 -0.000000436 0.000002076 0.000000564 21 6 0.000000289 -0.000001590 0.000003422 22 6 0.000000540 -0.000002471 -0.000001763 23 6 -0.000000171 0.000000972 0.000000437 24 6 0.000000129 -0.000000410 -0.000001347 25 6 -0.000000391 0.000000277 0.000004685 26 6 0.000000380 -0.000001176 -0.000001574 27 6 -0.000000172 0.000001047 -0.000000987 28 6 0.000000149 -0.000000585 -0.000001452 29 6 -0.000000311 0.000001684 -0.000000730 30 6 -0.000000141 0.000000862 -0.000001016 31 6 -0.000000251 0.000001539 -0.000000843 32 1 0.000000328 -0.000001155 -0.000001742 33 1 0.000000224 -0.000001287 0.000001281 34 1 0.000000401 -0.000002119 0.000000855 35 1 -0.000000281 0.000001781 -0.000002132 36 1 -0.000000166 0.000001377 -0.000002382 37 1 -0.000000014 0.000000612 -0.000003540 38 1 -0.000000351 0.000001388 0.000001625 39 1 -0.000000554 0.000002575 0.000000757 40 1 0.000000244 -0.000001239 -0.000000194 41 1 -0.000000667 0.000003135 0.000000823 42 1 0.000000428 -0.000002544 0.000003183 43 1 0.000000714 -0.000003368 -0.000002025 44 1 -0.000000372 0.000001067 0.000005458 45 1 0.000000511 -0.000002310 -0.000001968 46 1 -0.000000303 0.000001632 -0.000000703 47 1 0.000000275 -0.000001188 -0.000001669 48 1 -0.000000548 0.000002768 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001491 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 0.000000045 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= -1.16D-10 DEPred=-1.49D-11 R= 7.77D+00 Trust test= 7.77D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00077 0.00198 0.00270 0.00366 0.00541 Eigenvalues --- 0.00565 0.00990 0.01259 0.01470 0.01513 Eigenvalues --- 0.01806 0.01911 0.01968 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02162 0.02176 0.02185 Eigenvalues --- 0.02186 0.02207 0.02211 0.02221 0.02239 Eigenvalues --- 0.02251 0.02269 0.02278 0.02300 0.02473 Eigenvalues --- 0.02519 0.02527 0.02924 0.03885 0.04109 Eigenvalues --- 0.04846 0.04948 0.05523 0.05617 0.05698 Eigenvalues --- 0.05855 0.05892 0.06453 0.06720 0.06972 Eigenvalues --- 0.07494 0.08089 0.08590 0.09327 0.12386 Eigenvalues --- 0.14540 0.14836 0.15749 0.15963 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16059 0.16079 0.16163 0.16929 0.17357 Eigenvalues --- 0.17763 0.18897 0.20197 0.21992 0.22246 Eigenvalues --- 0.22755 0.22873 0.23460 0.23821 0.24179 Eigenvalues --- 0.24279 0.24680 0.24875 0.24955 0.25018 Eigenvalues --- 0.25119 0.25590 0.25872 0.26590 0.27422 Eigenvalues --- 0.27853 0.28805 0.29283 0.30310 0.31013 Eigenvalues --- 0.32217 0.33043 0.33717 0.34451 0.34493 Eigenvalues --- 0.34523 0.34550 0.34808 0.35057 0.35274 Eigenvalues --- 0.35401 0.35416 0.35456 0.35476 0.35542 Eigenvalues --- 0.35558 0.35624 0.35792 0.35903 0.36037 Eigenvalues --- 0.36344 0.41319 0.41795 0.42481 0.42785 Eigenvalues --- 0.42965 0.44885 0.45146 0.45831 0.46258 Eigenvalues --- 0.46746 0.47136 0.47614 0.47656 0.47911 Eigenvalues --- 0.48762 0.49076 0.49690 0.50412 0.52296 Eigenvalues --- 0.53388 0.54130 0.56426 0.57045 0.61523 Eigenvalues --- 0.64375 0.66433 1.26892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.65746167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42206 0.57794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 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3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00001 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00001 0.00000 0.00001 -3.13079 D105 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D112 -0.00552 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 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 0.000027 0.000004 NO Predicted change in Energy=-1.714069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704302 2.570914 2 9 0 -3.564817 -1.109977 1.739315 3 9 0 -6.999557 -1.094716 -1.432802 4 8 0 -0.861949 0.278055 -1.256859 5 7 0 -2.124824 2.034346 0.723229 6 7 0 1.547881 -1.024382 0.235680 7 7 0 -1.821416 2.733841 -0.390132 8 7 0 -3.503540 3.733398 0.726719 9 7 0 8.642966 0.946378 -1.673433 10 6 0 -1.552119 -0.212998 -0.137306 11 6 0 -0.886022 -1.565483 0.263589 12 6 0 -1.425650 0.802110 1.021565 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803089 -2.517114 -0.931036 15 6 0 0.477276 -1.386087 0.874173 16 6 0 -3.962272 -0.887624 0.467562 17 6 0 -3.505743 -0.250989 -1.770246 18 6 0 2.648433 -0.970094 1.060238 19 6 0 -5.297762 -1.109800 0.177568 20 6 0 -4.837592 -0.460823 -2.112649 21 6 0 -3.129625 2.640731 1.372357 22 6 0 2.400713 -1.306962 2.367872 23 6 0 -5.712835 -0.887135 -1.126567 24 6 0 3.943314 -0.567492 0.493733 25 6 0 -2.678039 3.740844 -0.344521 26 6 0 5.121881 -0.592223 1.253822 27 6 0 4.010135 -0.145517 -0.841777 28 6 0 6.330825 -0.203689 0.702316 29 6 0 5.214309 0.244662 -1.404728 30 6 0 6.383944 0.218562 -0.633783 31 6 0 7.629333 0.619740 -1.207258 32 1 0 -1.530006 -2.010459 1.028550 33 1 0 -0.367212 1.031175 1.170254 34 1 0 -1.840314 0.404090 1.947698 35 1 0 -0.145413 -2.104240 -1.697328 36 1 0 -1.793424 -2.677839 -1.364715 37 1 0 -0.405325 -3.484089 -0.612461 38 1 0 -1.056707 1.232896 -1.319147 39 1 0 -2.797724 0.074425 -2.524081 40 1 0 -5.986096 -1.444420 0.944396 41 1 0 -5.196010 -0.299723 -3.123032 42 1 0 -3.543962 2.261834 2.296361 43 1 0 3.083538 -1.339325 3.204850 44 1 0 -2.698139 4.503504 -1.110946 45 1 0 5.101919 -0.923693 2.286731 46 1 0 3.099317 -0.127564 -1.429622 47 1 0 7.236901 -0.227420 1.298228 48 1 0 5.255669 0.571071 -2.438488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064542 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329908 8.709045 3.119502 4.804403 7 N 5.922103 4.727465 6.523660 2.775369 1.349415 8 N 7.145115 4.948473 6.340059 4.780374 2.188069 9 N 9.346512 12.841550 15.776961 9.537484 11.084808 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662124 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915726 4.091204 6.377398 2.814711 5.019898 15 C 1.747558 4.142852 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251814 9.965665 4.387436 5.650152 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946311 3.793660 6.066205 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127954 5.860860 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630058 11.123665 5.183635 6.606401 25 C 7.063506 5.353430 6.575904 4.015153 2.087647 26 C 4.700494 8.715647 12.425768 6.547299 7.726263 27 C 4.971126 8.060528 11.066328 4.908045 6.696176 28 C 6.074675 9.991019 13.529661 7.470371 8.746842 29 C 6.288426 9.423009 12.287117 6.078148 7.848187 30 C 6.761767 10.313799 13.471496 7.272876 8.805548 31 C 8.186358 11.703982 14.730738 8.498298 10.043479 32 H 2.768739 2.335918 6.067358 3.302529 4.099693 33 H 3.269608 3.890121 7.435274 2.588982 2.072530 34 H 3.396706 2.304286 6.347597 3.352949 2.058642 35 H 4.379223 4.948879 6.933138 2.526414 5.187009 36 H 4.785419 3.902695 5.441942 3.101062 5.164690 37 H 3.825401 4.598874 7.061583 3.844149 5.932442 38 H 5.198061 4.597158 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933464 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417579 6.092144 4.873802 2.130833 43 H 2.446576 6.811829 11.101191 6.171679 6.683348 44 H 7.998429 6.355021 7.067238 4.609480 3.128838 45 H 4.431604 8.686005 12.661355 7.040522 7.963690 46 H 4.900507 7.444325 10.145079 3.985724 6.049815 47 H 6.774614 10.846685 14.521964 8.507369 9.648218 48 H 7.112147 9.903582 12.408739 6.237576 8.161452 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.956612 2.253000 0.000000 9 N 7.607158 10.693231 12.691171 0.000000 10 C 3.226059 2.969900 4.486494 10.375143 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577091 2.425098 3.605136 10.424053 1.545775 13 C 4.665946 3.410361 4.382628 11.816235 1.533408 14 C 3.019359 5.376067 7.007817 10.088354 2.549511 15 C 1.297960 4.884286 6.486737 8.866182 2.552972 16 C 5.516725 4.293472 4.650961 12.916634 2.574844 17 C 5.491902 3.694709 4.702146 12.207956 2.546485 18 C 1.376248 5.983499 7.751183 6.861505 4.433051 19 C 6.846423 5.213524 5.193974 14.212600 3.864356 20 C 6.826896 4.719137 5.237671 13.560921 3.841579 21 C 6.050136 2.196917 1.323096 12.277686 3.593240 22 C 2.313746 6.462279 7.934659 7.770162 4.805991 23 C 7.388677 5.366278 5.446557 14.482744 4.329510 24 C 2.452232 6.701651 8.602765 5.392137 5.542892 25 C 6.395500 1.322852 1.352428 11.736277 4.116249 26 C 3.741237 7.872399 9.663681 4.830544 6.827981 27 C 2.827723 6.519331 8.600086 4.831874 5.607094 28 C 4.875227 8.733932 10.593205 3.508965 7.927538 29 C 4.212376 7.531723 9.628875 3.510028 6.899301 30 C 5.068370 8.585681 10.581464 2.591095 7.963279 31 C 6.462915 9.718733 11.720750 1.162525 9.281018 32 H 3.327819 4.960440 6.080941 10.933113 2.142563 33 H 2.960799 2.729209 4.163566 9.448654 2.159093 34 H 4.056033 3.300537 3.916810 11.104316 2.193421 35 H 2.787446 5.284390 7.157586 9.302819 2.826533 36 H 4.057031 5.498806 6.957194 11.052081 2.764091 37 H 3.253384 6.381018 7.967713 10.130463 3.498705 38 H 3.781094 1.923716 4.052785 9.710369 1.932044 39 H 5.263833 3.546747 4.945095 11.505360 2.707553 40 H 7.578886 6.048420 5.746326 15.052522 4.727223 41 H 7.568760 5.297087 5.826757 13.970374 4.711690 42 H 6.400976 3.226019 2.151955 12.884522 4.001871 43 H 3.357589 7.319368 8.675439 7.741404 5.824768 44 H 7.099269 2.102362 2.149127 11.899169 4.950428 45 H 4.104649 8.275006 9.908383 5.631970 7.117391 46 H 2.446317 5.786345 7.946984 5.651977 4.828378 47 H 5.842012 9.678467 11.461752 3.490787 8.905494 48 H 4.841936 7.678442 9.835781 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443013 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823458 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894421 2.531226 3.605675 6.109153 5.428920 22 C 3.911198 4.571847 6.186971 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565986 7.039515 5.325348 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698379 8.332603 6.601824 4.727231 27 C 5.216368 5.823900 7.054961 5.366523 4.118810 28 C 7.357299 7.827929 9.436248 7.675448 5.974248 29 C 6.578294 7.091312 8.324560 6.637836 5.503837 30 C 7.539264 8.004403 9.437790 7.695824 6.303773 31 C 8.913465 9.327038 10.736865 9.001216 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830885 4.230411 3.119040 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615290 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024529 42 H 5.083814 2.871087 3.914106 6.384890 5.612512 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457258 5.009816 7.274110 6.979344 45 H 6.352987 6.869367 8.599109 6.911015 4.857618 46 H 4.562620 5.229525 6.210447 4.602967 3.710317 47 H 8.297154 8.727902 10.419690 8.651806 6.871307 48 H 7.041765 7.527641 8.575420 6.965475 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736474 4.287127 6.820662 4.493864 4.968103 22 C 6.653916 7.288712 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791934 1.469603 9.262373 9.160181 25 C 4.871493 4.318856 7.248282 5.537533 5.044200 26 C 9.122900 9.148624 2.509623 10.487859 10.513871 27 C 8.113222 7.573745 2.480287 9.413069 8.944093 28 C 10.318465 10.142676 3.778293 11.675635 11.520576 29 C 9.433831 8.741772 3.759709 10.716430 10.101464 30 C 10.463306 9.965838 4.270439 11.784952 11.338936 31 C 11.808576 11.183248 5.698989 13.115595 12.546376 32 H 2.737040 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620953 5.466216 5.743501 34 H 2.891718 4.126244 4.777532 4.168834 5.120368 35 H 4.553605 3.838187 4.086078 5.572330 4.988973 36 H 3.356488 2.997682 5.341056 4.137363 3.839469 37 H 4.534308 4.626661 4.294593 5.495210 5.570968 38 H 4.016372 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665865 4.780484 7.093597 4.351208 5.340947 43 H 7.572332 8.327946 2.219235 8.914219 9.580807 44 H 5.757949 4.867454 7.953625 6.318821 5.497746 45 H 9.245011 9.539573 2.743362 10.613038 10.879461 46 H 7.351396 6.614989 2.666937 8.605741 7.973211 47 H 11.249326 11.172309 4.654271 12.615556 12.549180 48 H 9.774628 8.825229 4.627522 11.001999 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036212 8.844039 0.000000 24 C 7.816082 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943975 0.000000 26 C 8.863035 3.026007 11.097040 1.402629 9.064707 27 C 7.977577 3.773731 9.755371 1.402182 7.751306 28 C 9.901505 4.408749 12.200888 2.424060 9.890139 29 C 9.114525 4.955439 10.989123 2.424701 8.696924 30 C 10.019954 5.215677 12.157198 2.801044 9.726750 31 C 11.246954 6.620589 13.427235 4.229613 10.804051 32 H 4.930573 4.211798 4.837608 5.685544 6.023354 33 H 3.203504 3.816096 6.126253 4.646940 3.869983 34 H 2.644977 4.592445 5.110263 6.042213 4.134003 35 H 6.390871 4.862537 5.727417 4.886720 6.512242 36 H 6.128962 5.779472 4.315683 6.388862 6.559179 37 H 6.991046 4.636390 5.931116 5.351716 7.578699 38 H 3.677387 5.656743 5.119683 5.614992 3.141403 39 H 4.677426 7.270708 3.372761 7.413559 4.267018 40 H 5.003102 8.507864 2.161972 9.978241 6.284227 41 H 5.755409 9.427341 2.144303 9.832595 5.512393 42 H 1.081213 6.934016 5.131905 8.204502 3.148262 43 H 7.602780 1.080661 9.815387 2.947049 8.461791 44 H 3.134150 8.477145 6.176377 8.508754 1.081417 45 H 9.016624 2.729468 11.340673 2.164275 9.445059 46 H 7.369820 4.037324 8.850018 2.145964 7.037035 47 H 10.756237 5.069345 13.191304 3.407429 10.805173 48 H 9.440296 5.897363 11.142513 3.408302 8.796356 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072392 7.516129 8.388235 33 H 5.724732 4.959238 6.826973 6.196976 7.035126 34 H 7.067267 6.504690 8.287815 7.812290 8.621883 35 H 6.224136 4.673023 7.163242 5.859144 7.011350 36 H 7.682966 6.353536 8.740563 7.592821 8.705902 37 H 6.511214 5.540301 7.606929 6.790549 7.733320 38 H 6.937303 5.272646 7.792671 6.348982 7.540682 39 H 8.799837 7.016087 9.685938 8.091638 9.375342 40 H 11.144916 10.237295 12.381622 11.568079 12.580701 41 H 11.211658 9.485832 12.145387 10.565210 11.855813 42 H 9.183102 8.526877 10.302000 9.719792 10.551020 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628670 8.166198 10.342523 8.990599 10.053489 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352639 3.259403 0.000000 34 H 9.983709 2.602148 1.779799 0.000000 35 H 8.252691 3.058808 4.254768 4.738209 0.000000 36 H 9.984346 2.498501 4.713484 4.524662 1.776397 37 H 9.041622 2.475764 4.854599 4.871503 1.774394 38 H 8.708373 4.031755 2.590986 3.460236 3.479936 39 H 10.524016 4.309878 4.524475 4.584989 3.530561 40 H 13.938087 4.492686 6.144220 4.648776 6.444195 41 H 13.000193 5.796709 6.597035 6.121140 5.549545 42 H 11.824311 4.890384 3.588088 2.544640 6.823657 43 H 6.630903 5.145045 4.654732 5.372545 5.919676 44 H 11.034019 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914341 7.076196 6.693348 46 H 4.596624 5.569428 4.485404 6.007403 3.808829 47 H 2.673788 8.950453 7.708630 9.122304 8.185008 48 H 2.674430 8.045498 6.697127 8.343829 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150826 4.694772 2.413518 0.000000 40 H 4.942856 6.142398 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392826 7.164350 4.507443 5.345867 4.639843 43 H 6.815959 5.598574 6.650150 8.331181 9.347671 44 H 7.242555 8.325090 3.665313 4.650120 7.100204 45 H 7.997240 6.729835 7.455328 9.302931 11.181105 46 H 5.517882 4.921029 4.374424 6.001144 9.482341 47 H 9.728441 8.524097 8.818566 10.742200 13.283596 48 H 7.835695 7.198997 6.444923 8.069147 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217769 0.000000 43 H 10.472524 7.597200 0.000000 44 H 5.775711 4.165362 9.283993 0.000000 45 H 11.649129 9.214062 2.256004 10.091560 0.000000 46 H 8.468159 7.982814 4.790296 7.426900 4.295989 47 H 13.195833 11.109440 4.703399 11.264581 2.453585 48 H 10.510208 10.134643 6.341532 8.971592 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337109205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2295 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3387 3171. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000604 -0.000002738 -0.000001854 2 9 0.000000400 -0.000002004 -0.000000336 3 9 -0.000000265 0.000001266 0.000000390 4 8 -0.000000251 0.000001289 0.000000593 5 7 0.000000108 -0.000000834 0.000002654 6 7 0.000000000 -0.000000228 -0.000001289 7 7 -0.000000203 0.000000385 0.000003401 8 7 0.000000005 -0.000000922 0.000004815 9 7 -0.000000425 0.000002039 -0.000000698 10 6 -0.000000021 0.000000088 0.000000174 11 6 0.000000144 -0.000000355 -0.000001400 12 6 0.000000214 -0.000001208 0.000001232 13 6 -0.000000053 0.000000379 0.000000277 14 6 -0.000000116 0.000000960 -0.000002417 15 6 0.000000279 -0.000000906 -0.000001552 16 6 0.000000162 -0.000000650 0.000000005 17 6 -0.000000401 0.000001756 0.000000511 18 6 0.000000297 -0.000001074 -0.000001511 19 6 0.000000009 -0.000000400 -0.000000023 20 6 -0.000000422 0.000002067 0.000000621 21 6 0.000000154 -0.000001568 0.000003587 22 6 0.000000521 -0.000002459 -0.000001797 23 6 -0.000000182 0.000000984 0.000000374 24 6 0.000000128 -0.000000418 -0.000001322 25 6 -0.000000131 0.000000193 0.000004639 26 6 0.000000273 -0.000001172 -0.000001614 27 6 -0.000000182 0.000000999 -0.000000900 28 6 0.000000125 -0.000000557 -0.000001444 29 6 -0.000000305 0.000001647 -0.000000755 30 6 -0.000000152 0.000000862 -0.000001012 31 6 -0.000000179 0.000001563 -0.000000891 32 1 0.000000283 -0.000001176 -0.000001721 33 1 0.000000224 -0.000001284 0.000001274 34 1 0.000000384 -0.000002162 0.000000925 35 1 -0.000000289 0.000001778 -0.000002121 36 1 -0.000000196 0.000001367 -0.000002389 37 1 -0.000000006 0.000000615 -0.000003545 38 1 -0.000000333 0.000001342 0.000001639 39 1 -0.000000534 0.000002581 0.000000763 40 1 0.000000262 -0.000001236 -0.000000176 41 1 -0.000000638 0.000003133 0.000000876 42 1 0.000000401 -0.000002598 0.000003264 43 1 0.000000721 -0.000003339 -0.000001982 44 1 -0.000000396 0.000001076 0.000005479 45 1 0.000000519 -0.000002282 -0.000001965 46 1 -0.000000299 0.000001606 -0.000000705 47 1 0.000000292 -0.000001160 -0.000001659 48 1 -0.000000532 0.000002754 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= -4.55D-12 DEPred=-1.71D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00076 0.00182 0.00272 0.00365 0.00540 Eigenvalues --- 0.00565 0.00992 0.01253 0.01480 0.01513 Eigenvalues --- 0.01808 0.01911 0.01973 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02169 0.02175 0.02185 Eigenvalues --- 0.02187 0.02207 0.02211 0.02222 0.02239 Eigenvalues --- 0.02251 0.02269 0.02278 0.02301 0.02477 Eigenvalues --- 0.02521 0.02527 0.02925 0.03892 0.04059 Eigenvalues --- 0.04845 0.04955 0.05527 0.05617 0.05698 Eigenvalues --- 0.05847 0.05894 0.06459 0.06717 0.06980 Eigenvalues --- 0.07504 0.08129 0.08592 0.09334 0.12421 Eigenvalues --- 0.14668 0.14885 0.15737 0.15963 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16057 0.16073 0.16165 0.16935 0.17382 Eigenvalues --- 0.17797 0.18909 0.20078 0.21991 0.22268 Eigenvalues --- 0.22742 0.22946 0.23455 0.23868 0.24169 Eigenvalues --- 0.24302 0.24685 0.24848 0.24943 0.25016 Eigenvalues --- 0.25125 0.25594 0.25869 0.26589 0.27421 Eigenvalues --- 0.27883 0.28816 0.29312 0.30371 0.31049 Eigenvalues --- 0.32231 0.33033 0.33707 0.34451 0.34496 Eigenvalues --- 0.34526 0.34549 0.34809 0.35068 0.35297 Eigenvalues --- 0.35402 0.35416 0.35458 0.35472 0.35541 Eigenvalues --- 0.35558 0.35625 0.35787 0.35914 0.36052 Eigenvalues --- 0.36331 0.41311 0.41820 0.42480 0.42880 Eigenvalues --- 0.42966 0.44847 0.45136 0.45826 0.46276 Eigenvalues --- 0.46740 0.47134 0.47593 0.47657 0.47902 Eigenvalues --- 0.48774 0.49083 0.49695 0.50301 0.52191 Eigenvalues --- 0.53396 0.54175 0.56423 0.57062 0.61546 Eigenvalues --- 0.64341 0.66404 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.87569227D-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: 0.67495 0.32505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87369 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 -0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 -0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 0.00000 -0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 -0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 -0.00000 -0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 -0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 -0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 0.00000 2.10113 A71 2.07265 -0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 0.00000 2.10973 A73 2.07301 0.00000 -0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 0.00000 2.09629 A84 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 -0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 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-3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.459878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704274 2.570920 2 9 0 -3.564822 -1.109990 1.739308 3 9 0 -6.999548 -1.094727 -1.432825 4 8 0 -0.861947 0.278074 -1.256845 5 7 0 -2.124842 2.034347 0.723245 6 7 0 1.547885 -1.024376 0.235680 7 7 0 -1.821430 2.733851 -0.390109 8 7 0 -3.503572 3.733387 0.726734 9 7 0 8.642980 0.946331 -1.673453 10 6 0 -1.552120 -0.212990 -0.137299 11 6 0 -0.886018 -1.565473 0.263592 12 6 0 -1.425662 0.802114 1.021578 13 6 0 -3.028447 -0.454666 -0.474034 14 6 0 -0.803081 -2.517100 -0.931036 15 6 0 0.477279 -1.386073 0.874176 16 6 0 -3.962272 -0.887631 0.467554 17 6 0 -3.505737 -0.250979 -1.770248 18 6 0 2.648437 -0.970083 1.060239 19 6 0 -5.297760 -1.109813 0.177553 20 6 0 -4.837583 -0.460818 -2.112658 21 6 0 -3.129654 2.640719 1.372367 22 6 0 2.400715 -1.306938 2.367876 23 6 0 -5.712829 -0.887142 -1.126582 24 6 0 3.943320 -0.567491 0.493730 25 6 0 -2.678061 3.740847 -0.344499 26 6 0 5.121884 -0.592206 1.253823 27 6 0 4.010146 -0.145543 -0.841788 28 6 0 6.330830 -0.203685 0.702313 29 6 0 5.214321 0.244624 -1.404743 30 6 0 6.383953 0.218538 -0.633794 31 6 0 7.629345 0.619704 -1.207274 32 1 0 -1.530000 -2.010454 1.028552 33 1 0 -0.367226 1.031184 1.170272 34 1 0 -1.840327 0.404087 1.947707 35 1 0 -0.145409 -2.104220 -1.697329 36 1 0 -1.793416 -2.677829 -1.364715 37 1 0 -0.405311 -3.484073 -0.612465 38 1 0 -1.056710 1.232914 -1.319129 39 1 0 -2.797717 0.074443 -2.524078 40 1 0 -5.986095 -1.444441 0.944376 41 1 0 -5.195997 -0.299714 -3.123041 42 1 0 -3.543996 2.261812 2.296366 43 1 0 3.083539 -1.339296 3.204854 44 1 0 -2.698161 4.503512 -1.110919 45 1 0 5.101919 -0.923654 2.286740 46 1 0 3.099329 -0.127603 -1.429636 47 1 0 7.236904 -0.227403 1.298228 48 1 0 5.255684 0.571011 -2.438511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064528 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329915 8.709045 3.119503 4.804418 7 N 5.922087 4.727467 6.523663 2.775371 1.349415 8 N 7.145103 4.948471 6.340050 4.780372 2.188069 9 N 9.346512 12.841566 15.776961 9.537492 11.084851 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662111 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091199 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251823 9.965667 4.387433 5.650164 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946300 3.793657 6.066197 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127946 5.860858 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630069 11.123666 5.183636 6.606423 25 C 7.063491 5.353430 6.575902 4.015152 2.087647 26 C 4.700494 8.715656 12.425768 6.547296 7.726276 27 C 4.971127 8.060542 11.066328 4.908055 6.696217 28 C 6.074675 9.991030 13.529662 7.470370 8.746863 29 C 6.288426 9.423024 12.287117 6.078160 7.848233 30 C 6.761768 10.313812 13.471496 7.272882 8.805584 31 C 8.186359 11.703997 14.730738 8.498306 10.043519 32 H 2.768740 2.335917 6.067362 3.302529 4.099692 33 H 3.269592 3.890121 7.435274 2.588981 2.072531 34 H 3.396697 2.304287 6.347598 3.352949 2.058642 35 H 4.379230 4.948873 6.933127 2.526415 5.187009 36 H 4.785424 3.902685 5.441935 3.101070 5.164690 37 H 3.825412 4.598871 7.061580 3.844150 5.932442 38 H 5.198047 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850980 3.417572 6.092131 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171670 6.683344 44 H 7.998413 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686012 12.661356 7.040515 7.963690 46 H 4.900508 7.444340 10.145080 3.985741 6.049866 47 H 6.774614 10.846695 14.521964 8.507367 9.648233 48 H 7.112148 9.903598 12.408739 6.237592 8.161508 6 7 8 9 10 6 N 0.000000 7 N 5.086076 0.000000 8 N 6.956628 2.253001 0.000000 9 N 7.607157 10.693272 12.691229 0.000000 10 C 3.226065 2.969901 4.486492 10.375156 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424085 1.545775 13 C 4.665949 3.410363 4.382622 11.816243 1.533407 14 C 3.019353 5.376070 7.007813 10.088340 2.549511 15 C 1.297959 4.884286 6.486739 8.866182 2.552972 16 C 5.516729 4.293475 4.650956 12.916644 2.574844 17 C 5.491902 3.694711 4.702138 12.207958 2.546485 18 C 1.376248 5.983506 7.751198 6.861506 4.433054 19 C 6.846425 5.213527 5.193967 14.212607 3.864356 20 C 6.826895 4.719139 5.237661 13.560920 3.841579 21 C 6.050153 2.196917 1.323096 12.277739 3.593237 22 C 2.313746 6.462272 7.934660 7.770163 4.805988 23 C 7.388678 5.366281 5.446548 14.482746 4.329510 24 C 2.452232 6.701669 8.602793 5.392137 5.542899 25 C 6.395513 1.322852 1.352428 11.736329 4.116249 26 C 3.741237 7.872406 9.663699 4.830544 6.827984 27 C 2.827722 6.519371 8.600134 4.831874 5.607107 28 C 4.875228 8.733948 10.593234 3.508965 7.927543 29 C 4.212375 7.531768 9.628932 3.510028 6.899315 30 C 5.068370 8.585715 10.581510 2.591095 7.963290 31 C 6.462915 9.718771 11.720804 1.162525 9.281030 32 H 3.327818 4.960440 6.080937 10.933111 2.142563 33 H 2.960818 2.729207 4.163567 9.448692 2.159093 34 H 4.056048 3.300537 3.916810 11.104349 2.193421 35 H 2.787442 5.284392 7.157583 9.302806 2.826532 36 H 4.057026 5.498811 6.957190 11.052068 2.764093 37 H 3.253373 6.381020 7.967710 10.130437 3.498706 38 H 3.781099 1.923717 4.052784 9.710389 1.932044 39 H 5.263832 3.546747 4.945087 11.505359 2.707554 40 H 7.578889 6.048423 5.746320 15.052530 4.727222 41 H 7.568758 5.297088 5.826746 13.970369 4.711690 42 H 6.400993 3.226019 2.151955 12.884577 4.001867 43 H 3.357589 7.319358 8.675438 7.741405 5.824765 44 H 7.099281 2.102362 2.149127 11.899221 4.950428 45 H 4.104650 8.275000 9.908387 5.631970 7.117390 46 H 2.446316 5.786398 7.947042 5.651977 4.828396 47 H 5.842012 9.678477 11.461775 3.490787 8.905497 48 H 4.841935 7.678501 9.835851 3.492842 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443024 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428923 22 C 3.911198 4.571846 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566005 7.039519 5.325341 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166255 6.698390 8.332605 6.601822 4.727231 27 C 5.216367 5.823933 7.054968 5.366507 4.118810 28 C 7.357299 7.827946 9.436252 7.675442 5.974248 29 C 6.578293 7.091348 8.324569 6.637820 5.503836 30 C 7.539263 8.004431 9.437796 7.695813 6.303773 31 C 8.913465 9.327068 10.736872 9.001203 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741553 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914097 6.384884 5.612517 43 H 4.945661 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352988 6.869369 8.599109 6.911019 4.857619 46 H 4.562618 5.229567 6.210457 4.602945 3.710316 47 H 8.297154 8.727915 10.419692 8.651803 6.871307 48 H 7.041764 7.527683 8.575430 6.965454 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736468 4.287119 6.820678 4.493857 4.968094 22 C 6.653919 7.288710 1.372863 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791933 1.469603 9.262378 9.160180 25 C 4.871492 4.318852 7.248292 5.537532 5.044196 26 C 9.122905 9.148623 2.509623 10.487863 10.513869 27 C 8.113231 7.573747 2.480287 9.413075 8.944093 28 C 10.318471 10.142675 3.778293 11.675640 11.520574 29 C 9.433841 8.741775 3.759709 10.716437 10.101464 30 C 10.463315 9.965839 4.270439 11.784958 11.338935 31 C 11.808585 11.183250 5.698989 13.115602 12.546375 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553597 3.838180 4.086076 5.572320 4.988964 36 H 3.356480 2.997683 5.341054 4.137354 3.839467 37 H 4.534305 4.626662 4.294585 5.495207 5.570967 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665856 4.780474 7.093616 4.351196 5.340934 43 H 7.572336 8.327943 2.219236 8.914224 9.580806 44 H 5.757949 4.867451 7.953633 6.318821 5.497744 45 H 9.245015 9.539570 2.743362 10.613042 10.879459 46 H 7.351407 6.614993 2.666938 8.605748 7.973213 47 H 11.249331 11.172307 4.654271 12.615560 12.549178 48 H 9.774639 8.825234 4.627522 11.002007 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036203 8.844041 0.000000 24 C 7.816109 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589253 7.943997 0.000000 26 C 8.863054 3.026007 11.097041 1.402629 9.064719 27 C 7.977623 3.773731 9.755373 1.402182 7.751351 28 C 9.901533 4.408750 12.200889 2.424060 9.890160 29 C 9.114578 4.955439 10.989125 2.424701 8.696976 30 C 10.019998 5.215677 12.157200 2.801044 9.726791 31 C 11.247004 6.620590 13.427237 4.229613 10.804098 32 H 4.930569 4.211798 4.837612 5.685543 6.023353 33 H 3.203506 3.816093 6.126253 4.646964 3.869983 34 H 2.644976 4.592449 5.110263 6.042233 4.134002 35 H 6.390868 4.862540 5.727407 4.886714 6.512241 36 H 6.128956 5.779473 4.315676 6.388856 6.559180 37 H 6.991043 4.636393 5.931114 5.351702 7.578699 38 H 3.677385 5.656734 5.119683 5.614999 3.141403 39 H 4.677418 7.270703 3.372761 7.413557 4.267014 40 H 5.003096 8.507870 2.161972 9.978247 6.284227 41 H 5.755399 9.427338 2.144303 9.832592 5.512389 42 H 1.081213 6.934023 5.131892 8.204532 3.148262 43 H 7.602782 1.080661 9.815389 2.947049 8.461785 44 H 3.134150 8.477139 6.176376 8.508774 1.081417 45 H 9.016630 2.729468 11.340673 2.164276 9.445056 46 H 7.369874 4.037325 8.850020 2.145964 7.037092 47 H 10.756260 5.069345 13.191305 3.407429 10.805188 48 H 9.440359 5.897363 11.142515 3.408302 8.796424 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137530 8.072391 7.516127 8.388233 33 H 5.724746 4.959280 6.826994 6.197020 7.035160 34 H 7.067282 6.504722 8.287835 7.812325 8.621912 35 H 6.224136 4.673007 7.163239 5.859128 7.011340 36 H 7.682965 6.353523 8.740559 7.592807 8.705892 37 H 6.511207 5.540274 7.606917 6.790519 7.733298 38 H 6.937303 5.272667 7.792675 6.349006 7.540697 39 H 8.799832 7.016088 9.685934 8.091639 9.375340 40 H 11.144921 10.237302 12.381629 11.568087 12.580708 41 H 11.211654 9.485829 12.145382 10.565206 11.855809 42 H 9.183126 8.526923 10.302032 9.719844 10.551065 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628679 8.166243 10.342543 8.990653 10.053529 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352675 3.259401 0.000000 34 H 9.983741 2.602145 1.779799 0.000000 35 H 8.252679 3.058808 4.254773 4.738210 0.000000 36 H 9.984334 2.498500 4.713487 4.524660 1.776397 37 H 9.041597 2.475765 4.854601 4.871503 1.774394 38 H 8.708391 4.031755 2.590985 3.460235 3.479938 39 H 10.524015 4.309882 4.524474 4.584989 3.530555 40 H 13.938095 4.492688 6.144220 4.648776 6.444185 41 H 13.000188 5.796714 6.597034 6.121139 5.549535 42 H 11.824362 4.890378 3.588091 2.544640 6.823652 43 H 6.630905 5.145045 4.654727 5.372547 5.919680 44 H 11.034067 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914342 7.076201 6.693354 46 H 4.596624 5.569426 4.485456 6.007441 3.808805 47 H 2.673788 8.950452 7.708645 9.122320 8.185007 48 H 2.674431 8.045495 6.697178 8.343869 6.072728 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150832 4.694774 2.413517 0.000000 40 H 4.942844 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392816 7.164345 4.507441 5.345858 4.639832 43 H 6.815961 5.598578 6.650139 8.331176 9.347678 44 H 7.242558 8.325091 3.665314 4.650117 7.100204 45 H 7.997243 6.729838 7.455319 9.302925 11.181110 46 H 5.517864 4.920992 4.374457 6.001148 9.482348 47 H 9.728439 8.524089 8.818566 10.742195 13.283603 48 H 7.835676 7.198960 6.444955 8.069149 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775708 4.165362 9.283984 0.000000 45 H 11.649125 9.214073 2.256003 10.091555 0.000000 46 H 8.468157 7.982867 4.790298 7.426957 4.295989 47 H 13.195828 11.109468 4.703399 11.264594 2.453585 48 H 10.510204 10.134704 6.341534 8.971662 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332719526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2148 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1621 753. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000611 -0.000002743 -0.000001938 2 9 0.000000397 -0.000001984 -0.000000381 3 9 -0.000000287 0.000001266 0.000000401 4 8 -0.000000299 0.000001290 0.000000543 5 7 0.000000036 -0.000000906 0.000002801 6 7 0.000000197 -0.000000192 -0.000001392 7 7 -0.000000152 0.000000246 0.000003374 8 7 0.000000055 -0.000000912 0.000004819 9 7 -0.000000404 0.000002064 -0.000000701 10 6 -0.000000049 0.000000043 0.000000218 11 6 0.000000055 -0.000000286 -0.000001388 12 6 0.000000148 -0.000001106 0.000001271 13 6 -0.000000142 0.000000375 0.000000198 14 6 -0.000000094 0.000000926 -0.000002436 15 6 0.000000170 -0.000001019 -0.000001377 16 6 0.000000129 -0.000000664 -0.000000027 17 6 -0.000000294 0.000001733 0.000000657 18 6 0.000000235 -0.000001057 -0.000001451 19 6 0.000000175 -0.000000384 0.000000108 20 6 -0.000000428 0.000002073 0.000000597 21 6 0.000000286 -0.000001631 0.000003544 22 6 0.000000568 -0.000002477 -0.000001824 23 6 -0.000000229 0.000000992 0.000000310 24 6 0.000000139 -0.000000408 -0.000001342 25 6 -0.000000278 0.000000347 0.000004653 26 6 0.000000233 -0.000001217 -0.000001617 27 6 -0.000000198 0.000001008 -0.000000881 28 6 0.000000154 -0.000000618 -0.000001281 29 6 -0.000000450 0.000001661 -0.000000822 30 6 -0.000000229 0.000000858 -0.000000984 31 6 -0.000000034 0.000001593 -0.000000965 32 1 0.000000295 -0.000001162 -0.000001741 33 1 0.000000204 -0.000001277 0.000001270 34 1 0.000000416 -0.000002164 0.000000896 35 1 -0.000000279 0.000001789 -0.000002120 36 1 -0.000000189 0.000001382 -0.000002379 37 1 -0.000000012 0.000000619 -0.000003529 38 1 -0.000000295 0.000001362 0.000001607 39 1 -0.000000531 0.000002566 0.000000754 40 1 0.000000227 -0.000001231 -0.000000201 41 1 -0.000000657 0.000003131 0.000000851 42 1 0.000000417 -0.000002582 0.000003237 43 1 0.000000712 -0.000003330 -0.000002001 44 1 -0.000000375 0.000001065 0.000005447 45 1 0.000000519 -0.000002294 -0.000001990 46 1 -0.000000279 0.000001624 -0.000000683 47 1 0.000000317 -0.000001161 -0.000001683 48 1 -0.000000512 0.000002791 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001491 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 0.000000037 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 7.50D-11 DEPred=-4.46D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00077 0.00227 0.00280 0.00366 0.00531 Eigenvalues --- 0.00561 0.00989 0.01252 0.01471 0.01511 Eigenvalues --- 0.01808 0.01907 0.01966 0.02065 0.02074 Eigenvalues --- 0.02135 0.02143 0.02163 0.02176 0.02185 Eigenvalues --- 0.02186 0.02206 0.02211 0.02221 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02301 0.02474 Eigenvalues --- 0.02520 0.02528 0.02923 0.03880 0.04091 Eigenvalues --- 0.04820 0.04948 0.05521 0.05615 0.05698 Eigenvalues --- 0.05840 0.05887 0.06437 0.06715 0.06967 Eigenvalues --- 0.07486 0.08073 0.08593 0.09324 0.12316 Eigenvalues --- 0.14429 0.14713 0.15743 0.15963 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16009 Eigenvalues --- 0.16060 0.16072 0.16156 0.16913 0.17353 Eigenvalues --- 0.17764 0.18890 0.20136 0.21986 0.22247 Eigenvalues --- 0.22723 0.22859 0.23458 0.23813 0.24177 Eigenvalues --- 0.24285 0.24680 0.24880 0.24950 0.25016 Eigenvalues --- 0.25113 0.25598 0.25871 0.26580 0.27420 Eigenvalues --- 0.27808 0.28788 0.29288 0.30301 0.30981 Eigenvalues --- 0.32211 0.33023 0.33709 0.34450 0.34494 Eigenvalues --- 0.34520 0.34548 0.34811 0.35044 0.35237 Eigenvalues --- 0.35401 0.35417 0.35454 0.35475 0.35542 Eigenvalues --- 0.35553 0.35626 0.35780 0.35901 0.36036 Eigenvalues --- 0.36340 0.41292 0.41820 0.42477 0.42737 Eigenvalues --- 0.42965 0.44814 0.45114 0.45835 0.46294 Eigenvalues --- 0.46747 0.47127 0.47615 0.47656 0.47887 Eigenvalues --- 0.48743 0.49062 0.49682 0.50383 0.52245 Eigenvalues --- 0.53382 0.54127 0.56383 0.57039 0.61478 Eigenvalues --- 0.64372 0.66420 1.26798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.56656633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33908 0.66092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 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 0.000016 0.000004 NO Predicted change in Energy=-8.169817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704295 2.570916 2 9 0 -3.564818 -1.109981 1.739313 3 9 0 -6.999554 -1.094719 -1.432809 4 8 0 -0.861948 0.278060 -1.256855 5 7 0 -2.124829 2.034346 0.723233 6 7 0 1.547882 -1.024381 0.235680 7 7 0 -1.821420 2.733843 -0.390125 8 7 0 -3.503548 3.733395 0.726724 9 7 0 8.642970 0.946365 -1.673439 10 6 0 -1.552119 -0.212996 -0.137304 11 6 0 -0.886021 -1.565481 0.263590 12 6 0 -1.425654 0.802111 1.021568 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803087 -2.517111 -0.931036 15 6 0 0.477277 -1.386083 0.874174 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505742 -0.250986 -1.770246 18 6 0 2.648434 -0.970091 1.060238 19 6 0 -5.297762 -1.109803 0.177564 20 6 0 -4.837589 -0.460822 -2.112652 21 6 0 -3.129632 2.640727 1.372360 22 6 0 2.400713 -1.306955 2.367873 23 6 0 -5.712834 -0.887137 -1.126571 24 6 0 3.943315 -0.567492 0.493732 25 6 0 -2.678045 3.740845 -0.344514 26 6 0 5.121882 -0.592217 1.253823 27 6 0 4.010138 -0.145525 -0.841780 28 6 0 6.330826 -0.203687 0.702315 29 6 0 5.214313 0.244650 -1.404732 30 6 0 6.383946 0.218555 -0.633786 31 6 0 7.629336 0.619730 -1.207262 32 1 0 -1.530004 -2.010458 1.028550 33 1 0 -0.367216 1.031177 1.170259 34 1 0 -1.840317 0.404089 1.947700 35 1 0 -0.145412 -2.104234 -1.697329 36 1 0 -1.793422 -2.677836 -1.364716 37 1 0 -0.405321 -3.484084 -0.612463 38 1 0 -1.056708 1.232901 -1.319142 39 1 0 -2.797723 0.074430 -2.524081 40 1 0 -5.986096 -1.444425 0.944391 41 1 0 -5.196006 -0.299720 -3.123034 42 1 0 -3.543970 2.261828 2.296363 43 1 0 3.083538 -1.339317 3.204851 44 1 0 -2.698145 4.503507 -1.110938 45 1 0 5.101919 -0.923680 2.286735 46 1 0 3.099320 -0.127577 -1.429626 47 1 0 7.236901 -0.227413 1.298229 48 1 0 5.255674 0.571052 -2.438495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064538 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922099 4.727465 6.523661 2.775370 1.349415 8 N 7.145112 4.948473 6.340057 4.780374 2.188069 9 N 9.346512 12.841555 15.776961 9.537486 11.084820 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091203 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387435 5.650155 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793659 6.066204 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127952 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183635 6.606407 25 C 7.063502 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715649 12.425768 6.547298 7.726265 27 C 4.971126 8.060532 11.066328 4.908049 6.696188 28 C 6.074675 9.991021 13.529661 7.470370 8.746847 29 C 6.288426 9.423013 12.287117 6.078152 7.848200 30 C 6.761767 10.313802 13.471497 7.272877 8.805558 31 C 8.186359 11.703986 14.730738 8.498300 10.043490 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269604 3.890121 7.435274 2.588982 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526414 5.187009 36 H 4.785420 3.902693 5.441940 3.101064 5.164690 37 H 3.825404 4.598873 7.061582 3.844149 5.932442 38 H 5.198057 4.597158 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322616 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850985 3.417577 6.092141 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171677 6.683346 44 H 7.998424 6.355021 7.067238 4.609480 3.128838 45 H 4.431604 8.686006 12.661355 7.040520 7.963688 46 H 4.900507 7.444329 10.145080 3.985730 6.049831 47 H 6.774614 10.846687 14.521964 8.507368 9.648221 48 H 7.112147 9.903587 12.408739 6.237581 8.161469 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253000 0.000000 9 N 7.607158 10.693243 12.691187 0.000000 10 C 3.226061 2.969900 4.486494 10.375147 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424061 1.545775 13 C 4.665947 3.410361 4.382627 11.816237 1.533407 14 C 3.019358 5.376068 7.007816 10.088350 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650960 12.916637 2.574844 17 C 5.491902 3.694710 4.702144 12.207957 2.546485 18 C 1.376248 5.983501 7.751187 6.861506 4.433051 19 C 6.846423 5.213525 5.193973 14.212602 3.864356 20 C 6.826896 4.719137 5.237669 13.560921 3.841579 21 C 6.050140 2.196917 1.323096 12.277700 3.593240 22 C 2.313746 6.462277 7.934659 7.770163 4.805990 23 C 7.388677 5.366279 5.446555 14.482745 4.329510 24 C 2.452232 6.701656 8.602772 5.392137 5.542894 25 C 6.395503 1.322852 1.352428 11.736292 4.116249 26 C 3.741237 7.872400 9.663684 4.830544 6.827981 27 C 2.827722 6.519343 8.600100 4.831874 5.607098 28 C 4.875228 8.733936 10.593211 3.508965 7.927539 29 C 4.212375 7.531736 9.628891 3.510028 6.899305 30 C 5.068370 8.585691 10.581476 2.591095 7.963282 31 C 6.462915 9.718744 11.720765 1.162525 9.281022 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960804 2.729209 4.163566 9.448665 2.159093 34 H 4.056037 3.300537 3.916810 11.104325 2.193421 35 H 2.787445 5.284390 7.157586 9.302816 2.826532 36 H 4.057030 5.498808 6.957193 11.052078 2.764092 37 H 3.253381 6.381018 7.967713 10.130456 3.498705 38 H 3.781095 1.923716 4.052785 9.710375 1.932044 39 H 5.263833 3.546747 4.945094 11.505360 2.707553 40 H 7.578887 6.048420 5.746325 15.052524 4.727222 41 H 7.568760 5.297087 5.826755 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884537 4.001870 43 H 3.357589 7.319365 8.675438 7.741404 5.824767 44 H 7.099272 2.102362 2.149127 11.899183 4.950428 45 H 4.104649 8.275003 9.908382 5.631970 7.117391 46 H 2.446316 5.786361 7.947001 5.651977 4.828383 47 H 5.842012 9.678469 11.461757 3.490787 8.905495 48 H 4.841935 7.678460 9.835802 3.492843 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443015 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605674 6.109152 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698381 8.332603 6.601824 4.727231 27 C 5.216368 5.823909 7.054963 5.366518 4.118810 28 C 7.357299 7.827933 9.436249 7.675447 5.974248 29 C 6.578294 7.091322 8.324563 6.637831 5.503836 30 C 7.539264 8.004410 9.437792 7.695822 6.303773 31 C 8.913465 9.327046 10.736867 9.001212 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577592 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914104 6.384889 5.612513 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869367 8.599108 6.911017 4.857619 46 H 4.562619 5.229538 6.210450 4.602960 3.710316 47 H 8.297154 8.727904 10.419690 8.651806 6.871307 48 H 7.041765 7.527653 8.575423 6.965469 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287125 6.820666 4.493863 4.968102 22 C 6.653916 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262374 9.160181 25 C 4.871493 4.318855 7.248285 5.537533 5.044199 26 C 9.122901 9.148624 2.509623 10.487860 10.513871 27 C 8.113224 7.573746 2.480287 9.413071 8.944094 28 C 10.318466 10.142675 3.778293 11.675636 11.520576 29 C 9.433834 8.741773 3.759709 10.716432 10.101464 30 C 10.463309 9.965839 4.270439 11.784954 11.338936 31 C 11.808578 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620956 5.466216 5.743501 34 H 2.891718 4.126244 4.777536 4.168834 5.120368 35 H 4.553603 3.838185 4.086078 5.572327 4.988971 36 H 3.356486 2.997682 5.341055 4.137361 3.839469 37 H 4.534307 4.626661 4.294591 5.495210 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780482 7.093601 4.351205 5.340944 43 H 7.572332 8.327945 2.219235 8.914220 9.580806 44 H 5.757949 4.867453 7.953627 6.318820 5.497746 45 H 9.245012 9.539572 2.743362 10.613039 10.879460 46 H 7.351399 6.614990 2.666938 8.605743 7.973212 47 H 11.249327 11.172308 4.654271 12.615557 12.549179 48 H 9.774631 8.825231 4.627522 11.002002 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816089 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943981 0.000000 26 C 8.863039 3.026007 11.097040 1.402629 9.064710 27 C 7.977590 3.773731 9.755372 1.402182 7.751319 28 C 9.901511 4.408750 12.200888 2.424060 9.890144 29 C 9.114540 4.955439 10.989124 2.424701 8.696939 30 C 10.019966 5.215677 12.157199 2.801044 9.726761 31 C 11.246968 6.620590 13.427236 4.229613 10.804064 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816095 6.126253 4.646946 3.869983 34 H 2.644976 4.592446 5.110263 6.042218 4.134002 35 H 6.390870 4.862538 5.727415 4.886718 6.512242 36 H 6.128961 5.779472 4.315682 6.388860 6.559180 37 H 6.991045 4.636391 5.931115 5.351712 7.578699 38 H 3.677387 5.656740 5.119683 5.614994 3.141403 39 H 4.677425 7.270706 3.372761 7.413559 4.267017 40 H 5.003101 8.507865 2.161972 9.978242 6.284227 41 H 5.755407 9.427340 2.144303 9.832594 5.512393 42 H 1.081213 6.934017 5.131902 8.204510 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461789 44 H 3.134150 8.477143 6.176376 8.508760 1.081417 45 H 9.016624 2.729468 11.340673 2.164275 9.445057 46 H 7.369836 4.037324 8.850019 2.145964 7.037053 47 H 10.756242 5.069345 13.191304 3.407429 10.805176 48 H 9.440314 5.897363 11.142514 3.408302 8.796376 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072392 7.516129 8.388234 33 H 5.724734 4.959250 6.826978 6.196988 7.035135 34 H 7.067270 6.504699 8.287820 7.812300 8.621891 35 H 6.224136 4.673018 7.163242 5.859140 7.011347 36 H 7.682966 6.353532 8.740563 7.592817 8.705900 37 H 6.511213 5.540293 7.606927 6.790540 7.733314 38 H 6.937303 5.272652 7.792672 6.348989 7.540686 39 H 8.799835 7.016087 9.685937 8.091639 9.375342 40 H 11.144917 10.237297 12.381624 11.568081 12.580703 41 H 11.211657 9.485831 12.145386 10.565209 11.855812 42 H 9.183107 8.526890 10.302007 9.719806 10.551032 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628671 8.166212 10.342528 8.990615 10.053500 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352649 3.259403 0.000000 34 H 9.983718 2.602147 1.779799 0.000000 35 H 8.252688 3.058808 4.254769 4.738209 0.000000 36 H 9.984343 2.498500 4.713485 4.524661 1.776397 37 H 9.041615 2.475764 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479937 39 H 10.524016 4.309879 4.524475 4.584989 3.530559 40 H 13.938090 4.492686 6.144220 4.648776 6.444193 41 H 13.000192 5.796711 6.597035 6.121140 5.549542 42 H 11.824325 4.890382 3.588089 2.544640 6.823656 43 H 6.630904 5.145045 4.654730 5.372545 5.919677 44 H 11.034032 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914340 7.076196 6.693351 46 H 4.596625 5.569427 4.485420 6.007414 3.808822 47 H 2.673788 8.950453 7.708633 9.122308 8.185009 48 H 2.674431 8.045497 6.697142 8.343840 6.072743 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694772 2.413517 0.000000 40 H 4.942853 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392824 7.164349 4.507443 5.345865 4.639841 43 H 6.815960 5.598576 6.650147 8.331180 9.347673 44 H 7.242556 8.325090 3.665314 4.650120 7.100204 45 H 7.997241 6.729837 7.455325 9.302929 11.181106 46 H 5.517876 4.921017 4.374435 6.001146 9.482343 47 H 9.728441 8.524096 8.818565 10.742198 13.283598 48 H 7.835689 7.198986 6.444933 8.069148 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649128 9.214063 2.256004 10.091557 0.000000 46 H 8.468159 7.982830 4.790297 7.426918 4.295989 47 H 13.195832 11.109446 4.703399 11.264583 2.453585 48 H 10.510207 10.134660 6.341533 8.971613 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335760388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1446 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000002736 -0.000001869 2 9 0.000000413 -0.000002007 -0.000000306 3 9 -0.000000252 0.000001268 0.000000397 4 8 -0.000000261 0.000001281 0.000000571 5 7 0.000000062 -0.000000858 0.000002734 6 7 0.000000080 -0.000000239 -0.000001313 7 7 -0.000000147 0.000000354 0.000003383 8 7 0.000000018 -0.000000953 0.000004833 9 7 -0.000000389 0.000002049 -0.000000715 10 6 -0.000000024 0.000000069 0.000000204 11 6 0.000000111 -0.000000341 -0.000001392 12 6 0.000000207 -0.000001177 0.000001246 13 6 -0.000000075 0.000000382 0.000000248 14 6 -0.000000111 0.000000947 -0.000002418 15 6 0.000000244 -0.000000922 -0.000001506 16 6 0.000000109 -0.000000649 -0.000000071 17 6 -0.000000365 0.000001749 0.000000561 18 6 0.000000253 -0.000001056 -0.000001515 19 6 0.000000062 -0.000000394 0.000000001 20 6 -0.000000430 0.000002065 0.000000627 21 6 0.000000185 -0.000001579 0.000003562 22 6 0.000000539 -0.000002465 -0.000001804 23 6 -0.000000200 0.000000978 0.000000377 24 6 0.000000121 -0.000000413 -0.000001349 25 6 -0.000000193 0.000000254 0.000004638 26 6 0.000000301 -0.000001177 -0.000001625 27 6 -0.000000165 0.000001017 -0.000000907 28 6 0.000000159 -0.000000550 -0.000001478 29 6 -0.000000292 0.000001652 -0.000000730 30 6 -0.000000151 0.000000861 -0.000001001 31 6 -0.000000279 0.000001530 -0.000000847 32 1 0.000000288 -0.000001172 -0.000001731 33 1 0.000000210 -0.000001283 0.000001270 34 1 0.000000397 -0.000002158 0.000000909 35 1 -0.000000284 0.000001783 -0.000002123 36 1 -0.000000194 0.000001371 -0.000002388 37 1 -0.000000008 0.000000617 -0.000003541 38 1 -0.000000324 0.000001357 0.000001633 39 1 -0.000000534 0.000002580 0.000000762 40 1 0.000000258 -0.000001235 -0.000000190 41 1 -0.000000646 0.000003135 0.000000864 42 1 0.000000410 -0.000002591 0.000003238 43 1 0.000000728 -0.000003337 -0.000001978 44 1 -0.000000386 0.000001074 0.000005466 45 1 0.000000513 -0.000002287 -0.000001956 46 1 -0.000000293 0.000001608 -0.000000695 47 1 0.000000277 -0.000001160 -0.000001675 48 1 -0.000000530 0.000002755 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 4.55D-13 DEPred=-8.17D-12 R=-5.57D-02 Trust test=-5.57D-02 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00076 0.00179 0.00270 0.00365 0.00544 Eigenvalues --- 0.00566 0.00991 0.01252 0.01477 0.01514 Eigenvalues --- 0.01807 0.01910 0.01974 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02168 0.02176 0.02185 Eigenvalues --- 0.02186 0.02208 0.02211 0.02222 0.02239 Eigenvalues --- 0.02251 0.02270 0.02278 0.02301 0.02475 Eigenvalues --- 0.02520 0.02528 0.02924 0.03892 0.04073 Eigenvalues --- 0.04860 0.04958 0.05526 0.05619 0.05698 Eigenvalues --- 0.05849 0.05894 0.06450 0.06713 0.06976 Eigenvalues --- 0.07488 0.08130 0.08593 0.09337 0.12450 Eigenvalues --- 0.14656 0.15007 0.15744 0.15963 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16009 Eigenvalues --- 0.16060 0.16069 0.16168 0.16938 0.17397 Eigenvalues --- 0.17785 0.18907 0.20144 0.21990 0.22263 Eigenvalues --- 0.22759 0.22956 0.23452 0.23886 0.24167 Eigenvalues --- 0.24291 0.24686 0.24859 0.24948 0.25015 Eigenvalues --- 0.25130 0.25607 0.25874 0.26612 0.27422 Eigenvalues --- 0.27927 0.28827 0.29341 0.30381 0.31124 Eigenvalues --- 0.32286 0.33048 0.33643 0.34450 0.34497 Eigenvalues --- 0.34528 0.34551 0.34808 0.35076 0.35304 Eigenvalues --- 0.35402 0.35417 0.35466 0.35474 0.35544 Eigenvalues --- 0.35566 0.35626 0.35787 0.35917 0.36058 Eigenvalues --- 0.36308 0.41264 0.41796 0.42485 0.42868 Eigenvalues --- 0.42967 0.44905 0.45139 0.45824 0.46286 Eigenvalues --- 0.46748 0.47114 0.47607 0.47659 0.47908 Eigenvalues --- 0.48762 0.49083 0.49681 0.50307 0.52266 Eigenvalues --- 0.53397 0.54190 0.56438 0.57068 0.61505 Eigenvalues --- 0.64430 0.66374 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.82718794D-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= 7.58054364D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 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-3.13706 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00000 -0.00000 0.01130 D103 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.219512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704264 2.570922 2 9 0 -3.564824 -1.109994 1.739305 3 9 0 -6.999544 -1.094730 -1.432833 4 8 0 -0.861946 0.278080 -1.256841 5 7 0 -2.124847 2.034347 0.723250 6 7 0 1.547887 -1.024375 0.235680 7 7 0 -1.821434 2.733854 -0.390101 8 7 0 -3.503582 3.733383 0.726739 9 7 0 8.642984 0.946316 -1.673460 10 6 0 -1.552120 -0.212987 -0.137296 11 6 0 -0.886017 -1.565471 0.263593 12 6 0 -1.425666 0.802115 1.021582 13 6 0 -3.028446 -0.454665 -0.474034 14 6 0 -0.803079 -2.517096 -0.931037 15 6 0 0.477280 -1.386069 0.874177 16 6 0 -3.962272 -0.887633 0.467552 17 6 0 -3.505735 -0.250976 -1.770248 18 6 0 2.648438 -0.970080 1.060239 19 6 0 -5.297760 -1.109816 0.177548 20 6 0 -4.837580 -0.460816 -2.112661 21 6 0 -3.129663 2.640715 1.372372 22 6 0 2.400715 -1.306929 2.367877 23 6 0 -5.712826 -0.887143 -1.126587 24 6 0 3.943321 -0.567491 0.493729 25 6 0 -2.678068 3.740848 -0.344491 26 6 0 5.121885 -0.592199 1.253824 27 6 0 4.010149 -0.145553 -0.841792 28 6 0 6.330832 -0.203682 0.702312 29 6 0 5.214325 0.244610 -1.404749 30 6 0 6.383956 0.218531 -0.633798 31 6 0 7.629348 0.619692 -1.207279 32 1 0 -1.529998 -2.010453 1.028552 33 1 0 -0.367230 1.031187 1.170279 34 1 0 -1.840332 0.404085 1.947710 35 1 0 -0.145408 -2.104213 -1.697329 36 1 0 -1.793414 -2.677826 -1.364714 37 1 0 -0.405307 -3.484068 -0.612467 38 1 0 -1.056710 1.232920 -1.319123 39 1 0 -2.797714 0.074449 -2.524077 40 1 0 -5.986095 -1.444448 0.944369 41 1 0 -5.195993 -0.299710 -3.123045 42 1 0 -3.544007 2.261805 2.296368 43 1 0 3.083540 -1.339285 3.204856 44 1 0 -2.698168 4.503515 -1.110910 45 1 0 5.101919 -0.923639 2.286743 46 1 0 3.099333 -0.127617 -1.429642 47 1 0 7.236904 -0.227396 1.298229 48 1 0 5.255690 0.570990 -2.438519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601762 4.267222 6.291716 0.000000 5 N 5.064523 3.604550 6.180817 2.932602 0.000000 6 N 2.560083 5.329918 8.709045 3.119503 4.804423 7 N 5.922082 4.727468 6.523663 2.775371 1.349415 8 N 7.145098 4.948469 6.340046 4.780372 2.188069 9 N 9.346512 12.841571 15.776960 9.537495 11.084865 10 C 3.853951 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662107 2.957581 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915735 4.091197 6.377390 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017309 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251826 9.965667 4.387432 5.650168 19 C 6.530193 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133287 4.650500 21 C 5.946295 3.793656 6.066194 4.199683 1.341154 22 C 1.711045 6.001795 10.141761 5.127943 5.860857 23 C 7.489517 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630073 11.123666 5.183636 6.606429 25 C 7.063486 5.353430 6.575900 4.015152 2.087647 26 C 4.700494 8.715659 12.425768 6.547294 7.726279 27 C 4.971127 8.060547 11.066328 4.908059 6.696230 28 C 6.074675 9.991033 13.529661 7.470370 8.746869 29 C 6.288427 9.423029 12.287117 6.078163 7.848248 30 C 6.761768 10.313817 13.471496 7.272883 8.805595 31 C 8.186359 11.704002 14.730738 8.498308 10.043531 32 H 2.768741 2.335918 6.067364 3.302529 4.099691 33 H 3.269585 3.890122 7.435274 2.588981 2.072530 34 H 3.396694 2.304288 6.347598 3.352949 2.058642 35 H 4.379232 4.948871 6.933123 2.526416 5.187009 36 H 4.785426 3.902682 5.441932 3.101072 5.164690 37 H 3.825416 4.598870 7.061579 3.844151 5.932442 38 H 5.198043 4.597158 6.383429 0.976490 2.440183 39 H 6.457642 4.490856 4.495906 2.322617 3.852153 40 H 6.933471 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850977 3.417570 6.092127 4.873798 2.130833 43 H 2.446576 6.811839 11.101196 6.171666 6.683342 44 H 7.998408 6.355022 7.067236 4.609480 3.128838 45 H 4.431604 8.686014 12.661356 7.040511 7.963689 46 H 4.900508 7.444345 10.145080 3.985747 6.049884 47 H 6.774614 10.846698 14.521964 8.507366 9.648237 48 H 7.112148 9.903604 12.408738 6.237598 8.161527 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.956633 2.253000 0.000000 9 N 7.607158 10.693286 12.691248 0.000000 10 C 3.226066 2.969901 4.486491 10.375160 0.000000 11 C 2.493482 4.448204 5.928238 10.043063 1.560005 12 C 3.577111 2.425098 3.605136 10.424095 1.545775 13 C 4.665949 3.410363 4.382620 11.816245 1.533407 14 C 3.019351 5.376071 7.007812 10.088336 2.549511 15 C 1.297959 4.884286 6.486740 8.866182 2.552972 16 C 5.516730 4.293475 4.650954 12.916648 2.574844 17 C 5.491902 3.694711 4.702135 12.207958 2.546485 18 C 1.376248 5.983508 7.751202 6.861506 4.433054 19 C 6.846426 5.213527 5.193965 14.212609 3.864356 20 C 6.826894 4.719139 5.237658 13.560919 3.841579 21 C 6.050158 2.196917 1.323096 12.277756 3.593236 22 C 2.313746 6.462269 7.934659 7.770163 4.805987 23 C 7.388678 5.366281 5.446544 14.482746 4.329510 24 C 2.452232 6.701674 8.602801 5.392138 5.542900 25 C 6.395518 1.322852 1.352428 11.736345 4.116248 26 C 3.741238 7.872408 9.663704 4.830544 6.827984 27 C 2.827722 6.519384 8.600151 4.831874 5.607112 28 C 4.875228 8.733952 10.593242 3.508965 7.927544 29 C 4.212375 7.531783 9.628951 3.510028 6.899320 30 C 5.068370 8.585725 10.581525 2.591095 7.963293 31 C 6.462915 9.718784 11.720821 1.162525 9.281034 32 H 3.327818 4.960440 6.080936 10.933111 2.142563 33 H 2.960825 2.729207 4.163568 9.448705 2.159093 34 H 4.056054 3.300537 3.916810 11.104359 2.193421 35 H 2.787440 5.284393 7.157582 9.302803 2.826531 36 H 4.057025 5.498813 6.957188 11.052065 2.764093 37 H 3.253369 6.381021 7.967709 10.130429 3.498706 38 H 3.781100 1.923718 4.052783 9.710395 1.932044 39 H 5.263831 3.546747 4.945084 11.505359 2.707554 40 H 7.578891 6.048423 5.746318 15.052533 4.727222 41 H 7.568757 5.297088 5.826743 13.970367 4.711690 42 H 6.400999 3.226019 2.151955 12.884595 4.001865 43 H 3.357589 7.319354 8.675437 7.741405 5.824763 44 H 7.099285 2.102362 2.149127 11.899238 4.950428 45 H 4.104650 8.274996 9.908386 5.631970 7.117389 46 H 2.446315 5.786416 7.947062 5.651977 4.828402 47 H 5.842012 9.678479 11.461781 3.490787 8.905498 48 H 4.841935 7.678521 9.835875 3.492843 7.228867 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913841 18 C 3.671718 4.443027 5.903106 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823461 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894418 2.531226 3.605667 6.109148 5.428924 22 C 3.911198 4.571845 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936744 5.566010 7.039520 5.325339 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142203 26 C 6.166255 6.698393 8.332605 6.601821 4.727231 27 C 5.216367 5.823944 7.054971 5.366502 4.118809 28 C 7.357299 7.827951 9.436252 7.675441 5.974248 29 C 6.578292 7.091359 8.324572 6.637814 5.503836 30 C 7.539263 8.004440 9.437798 7.695810 6.303773 31 C 8.913465 9.327078 10.736874 9.001199 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830886 4.230411 3.119047 35 H 2.164246 4.180703 3.539685 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778566 3.744702 39 H 3.756997 3.870880 2.129759 3.637644 4.940327 40 H 5.146737 5.084341 3.426255 5.615281 6.464020 41 H 5.625598 5.710281 3.426299 5.386965 7.024527 42 H 5.083810 2.871087 3.914095 6.384882 5.612518 43 H 4.945661 5.448413 7.188404 5.796434 3.496690 44 H 6.481183 4.457258 5.009814 7.274111 6.979344 45 H 6.352988 6.869368 8.599108 6.911021 4.857619 46 H 4.562618 5.229581 6.210461 4.602938 3.710316 47 H 8.297154 8.727918 10.419692 8.651802 6.871307 48 H 7.041763 7.527697 8.575434 6.965447 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736466 4.287116 6.820682 4.493855 4.968091 22 C 6.653920 7.288709 1.372863 8.006430 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791933 1.469603 9.262379 9.160179 25 C 4.871492 4.318851 7.248295 5.537531 5.044195 26 C 9.122906 9.148621 2.509623 10.487864 10.513868 27 C 8.113234 7.573748 2.480287 9.413077 8.944093 28 C 10.318473 10.142674 3.778293 11.675641 11.520573 29 C 9.433845 8.741776 3.759709 10.716439 10.101463 30 C 10.463318 9.965839 4.270439 11.784960 11.338934 31 C 11.808588 11.183250 5.698989 13.115604 12.546375 32 H 2.737043 3.851309 4.306125 3.966281 4.817540 33 H 4.135217 4.487856 3.620971 5.466217 5.743500 34 H 2.891719 4.126244 4.777550 4.168835 5.120368 35 H 4.553595 3.838177 4.086076 5.572317 4.988961 36 H 3.356477 2.997683 5.341053 4.137350 3.839466 37 H 4.534304 4.626662 4.294583 5.495206 5.570967 38 H 4.016372 2.898824 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665853 4.780471 7.093621 4.351193 5.340930 43 H 7.572337 8.327942 2.219236 8.914226 9.580805 44 H 5.757949 4.867450 7.953636 6.318820 5.497743 45 H 9.245015 9.539568 2.743362 10.613043 10.879457 46 H 7.351410 6.614994 2.666938 8.605750 7.973213 47 H 11.249333 11.172305 4.654271 12.615562 12.549176 48 H 9.774643 8.825235 4.627522 11.002009 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036200 8.844041 0.000000 24 C 7.816118 2.537486 9.796366 0.000000 25 C 2.088504 7.657091 5.589252 7.944004 0.000000 26 C 8.863060 3.026007 11.097041 1.402629 9.064722 27 C 7.977638 3.773731 9.755374 1.402182 7.751366 28 C 9.901541 4.408750 12.200889 2.424060 9.890166 29 C 9.114595 4.955440 10.989126 2.424701 8.696994 30 C 10.020012 5.215677 12.157200 2.801044 9.726804 31 C 11.247019 6.620590 13.427237 4.229613 10.804113 32 H 4.930568 4.211798 4.837614 5.685543 6.023353 33 H 3.203506 3.816091 6.126253 4.646972 3.869982 34 H 2.644976 4.592449 5.110264 6.042240 4.134002 35 H 6.390867 4.862541 5.727403 4.886713 6.512241 36 H 6.128954 5.779474 4.315674 6.388854 6.559180 37 H 6.991041 4.636394 5.931113 5.351697 7.578698 38 H 3.677385 5.656730 5.119683 5.615000 3.141403 39 H 4.677416 7.270701 3.372761 7.413555 4.267012 40 H 5.003093 8.507872 2.161972 9.978249 6.284226 41 H 5.755396 9.427337 2.144303 9.832590 5.512387 42 H 1.081213 6.934025 5.131888 8.204541 3.148262 43 H 7.602781 1.080661 9.815390 2.947049 8.461781 44 H 3.134150 8.477136 6.176375 8.508780 1.081417 45 H 9.016630 2.729467 11.340673 2.164276 9.445053 46 H 7.369893 4.037325 8.850021 2.145964 7.037112 47 H 10.756266 5.069345 13.191305 3.407429 10.805192 48 H 9.440380 5.897364 11.142516 3.408302 8.796446 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137530 8.072391 7.516127 8.388233 33 H 5.724749 4.959294 6.827000 6.197034 7.035171 34 H 7.067285 6.504733 8.287841 7.812336 8.621921 35 H 6.224136 4.673002 7.163238 5.859123 7.011337 36 H 7.682965 6.353519 8.740558 7.592802 8.705889 37 H 6.511206 5.540264 7.606914 6.790510 7.733291 38 H 6.937302 5.272674 7.792676 6.349013 7.540701 39 H 8.799830 7.016087 9.685932 8.091639 9.375339 40 H 11.144923 10.237304 12.381631 11.568089 12.580711 41 H 11.211652 9.485827 12.145380 10.565204 11.855807 42 H 9.183132 8.526939 10.302042 9.719862 10.551080 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628681 8.166258 10.342548 8.990671 10.053542 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352687 3.259400 0.000000 34 H 9.983751 2.602144 1.779799 0.000000 35 H 8.252675 3.058808 4.254775 4.738211 0.000000 36 H 9.984331 2.498499 4.713488 4.524659 1.776397 37 H 9.041590 2.475765 4.854602 4.871503 1.774394 38 H 8.708396 4.031755 2.590984 3.460236 3.479938 39 H 10.524014 4.309883 4.524474 4.584989 3.530553 40 H 13.938098 4.492689 6.144220 4.648777 6.444182 41 H 13.000186 5.796716 6.597034 6.121139 5.549532 42 H 11.824379 4.890376 3.588092 2.544640 6.823650 43 H 6.630905 5.145045 4.654724 5.372547 5.919682 44 H 11.034082 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914341 7.076202 6.693357 46 H 4.596624 5.569425 4.485474 6.007454 3.808797 47 H 2.673788 8.950452 7.708649 9.122325 8.185008 48 H 2.674431 8.045495 6.697196 8.343883 6.072720 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813903 0.000000 39 H 3.150834 4.694775 2.413517 0.000000 40 H 4.942840 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392813 7.164343 4.507441 5.345855 4.639828 43 H 6.815962 5.598580 6.650134 8.331174 9.347681 44 H 7.242559 8.325091 3.665314 4.650116 7.100204 45 H 7.997245 6.729841 7.455315 9.302922 11.181112 46 H 5.517858 4.920980 4.374468 6.001148 9.482351 47 H 9.728439 8.524088 8.818565 10.742193 13.283605 48 H 7.835670 7.198947 6.444966 8.069150 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217752 0.000000 43 H 10.472521 7.597208 0.000000 44 H 5.775706 4.165362 9.283980 0.000000 45 H 11.649123 9.214074 2.256002 10.091551 0.000000 46 H 8.468156 7.982885 4.790298 7.426977 4.295989 47 H 13.195826 11.109475 4.703399 11.264596 2.453585 48 H 10.510203 10.134725 6.341534 8.971686 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331620283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3387 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3361 2814. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000637 -0.000002709 -0.000002000 2 9 0.000000377 -0.000001967 -0.000000496 3 9 -0.000000319 0.000001259 0.000000400 4 8 -0.000000298 0.000001312 0.000000541 5 7 0.000000120 -0.000000930 0.000002690 6 7 0.000000236 -0.000000155 -0.000001454 7 7 -0.000000180 0.000000215 0.000003474 8 7 0.000000055 -0.000000789 0.000004729 9 7 -0.000000303 0.000002102 -0.000000747 10 6 -0.000000037 0.000000064 0.000000189 11 6 0.000000071 -0.000000305 -0.000001384 12 6 0.000000107 -0.000001024 0.000001268 13 6 -0.000000185 0.000000365 0.000000174 14 6 -0.000000101 0.000000896 -0.000002448 15 6 0.000000072 -0.000001056 -0.000001274 16 6 0.000000196 -0.000000687 0.000000133 17 6 -0.000000287 0.000001735 0.000000660 18 6 0.000000254 -0.000001077 -0.000001347 19 6 0.000000225 -0.000000387 0.000000175 20 6 -0.000000419 0.000002078 0.000000581 21 6 0.000000329 -0.000001684 0.000003539 22 6 0.000000580 -0.000002481 -0.000001835 23 6 -0.000000244 0.000001009 0.000000216 24 6 0.000000142 -0.000000411 -0.000001341 25 6 -0.000000323 0.000000308 0.000004703 26 6 0.000000271 -0.000001213 -0.000001602 27 6 -0.000000162 0.000001025 -0.000000922 28 6 0.000000174 -0.000000575 -0.000001412 29 6 -0.000000307 0.000001669 -0.000000754 30 6 -0.000000097 0.000000903 -0.000001069 31 6 -0.000000413 0.000001466 -0.000000787 32 1 0.000000291 -0.000001157 -0.000001743 33 1 0.000000207 -0.000001286 0.000001273 34 1 0.000000410 -0.000002181 0.000000901 35 1 -0.000000274 0.000001798 -0.000002125 36 1 -0.000000189 0.000001386 -0.000002380 37 1 -0.000000016 0.000000624 -0.000003524 38 1 -0.000000290 0.000001341 0.000001616 39 1 -0.000000533 0.000002561 0.000000764 40 1 0.000000205 -0.000001238 -0.000000196 41 1 -0.000000659 0.000003128 0.000000861 42 1 0.000000390 -0.000002595 0.000003285 43 1 0.000000695 -0.000003333 -0.000002029 44 1 -0.000000370 0.000001055 0.000005456 45 1 0.000000511 -0.000002290 -0.000001995 46 1 -0.000000297 0.000001620 -0.000000689 47 1 0.000000283 -0.000001163 -0.000001682 48 1 -0.000000534 0.000002773 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005456 RMS 0.000001491 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 0.000000039 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 3.77D-11 DEPred=-2.22D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00263 0.00271 0.00367 0.00528 Eigenvalues --- 0.00564 0.00989 0.01249 0.01482 0.01512 Eigenvalues --- 0.01808 0.01910 0.01958 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02165 0.02176 0.02186 Eigenvalues --- 0.02186 0.02206 0.02211 0.02221 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02301 0.02475 Eigenvalues --- 0.02520 0.02528 0.02922 0.03884 0.04075 Eigenvalues --- 0.04831 0.04947 0.05522 0.05616 0.05698 Eigenvalues --- 0.05839 0.05889 0.06453 0.06710 0.06969 Eigenvalues --- 0.07444 0.08100 0.08592 0.09331 0.12359 Eigenvalues --- 0.14610 0.14705 0.15782 0.15962 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16064 0.16072 0.16165 0.16957 0.17383 Eigenvalues --- 0.17774 0.18890 0.20137 0.21984 0.22255 Eigenvalues --- 0.22734 0.22873 0.23483 0.23840 0.24172 Eigenvalues --- 0.24291 0.24692 0.24868 0.24951 0.25014 Eigenvalues --- 0.25137 0.25608 0.25868 0.26584 0.27387 Eigenvalues --- 0.27844 0.28830 0.29288 0.30325 0.30902 Eigenvalues --- 0.32287 0.33011 0.33669 0.34449 0.34495 Eigenvalues --- 0.34523 0.34538 0.34807 0.35036 0.35238 Eigenvalues --- 0.35401 0.35416 0.35457 0.35475 0.35541 Eigenvalues --- 0.35558 0.35626 0.35782 0.35893 0.36042 Eigenvalues --- 0.36307 0.41238 0.41785 0.42479 0.42787 Eigenvalues --- 0.42976 0.44831 0.45093 0.45832 0.46241 Eigenvalues --- 0.46740 0.47059 0.47612 0.47659 0.47833 Eigenvalues --- 0.48744 0.49002 0.49612 0.50447 0.52250 Eigenvalues --- 0.53417 0.54122 0.56468 0.56996 0.61277 Eigenvalues --- 0.64514 0.66508 1.26872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.39772676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.87681069D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.396714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704305 2.570916 2 9 0 -3.564815 -1.109970 1.739319 3 9 0 -6.999560 -1.094717 -1.432793 4 8 0 -0.861950 0.278047 -1.256863 5 7 0 -2.124819 2.034348 0.723219 6 7 0 1.547879 -1.024383 0.235682 7 7 0 -1.821412 2.733837 -0.390145 8 7 0 -3.503531 3.733403 0.726705 9 7 0 8.642962 0.946393 -1.673426 10 6 0 -1.552119 -0.213001 -0.137307 11 6 0 -0.886023 -1.565486 0.263591 12 6 0 -1.425647 0.802112 1.021559 13 6 0 -3.028449 -0.454672 -0.474032 14 6 0 -0.803090 -2.517120 -0.931032 15 6 0 0.477275 -1.386088 0.874175 16 6 0 -3.962271 -0.887621 0.467567 17 6 0 -3.505745 -0.250996 -1.770245 18 6 0 2.648432 -0.970097 1.060240 19 6 0 -5.297763 -1.109797 0.177575 20 6 0 -4.837595 -0.460830 -2.112646 21 6 0 -3.129617 2.640737 1.372346 22 6 0 2.400713 -1.306966 2.367873 23 6 0 -5.712837 -0.887137 -1.126560 24 6 0 3.943313 -0.567492 0.493735 25 6 0 -2.678032 3.740843 -0.344537 26 6 0 5.121885 -0.592252 1.253815 27 6 0 4.010128 -0.145485 -0.841765 28 6 0 6.330828 -0.203715 0.702310 29 6 0 5.214301 0.244698 -1.404715 30 6 0 6.383941 0.218569 -0.633778 31 6 0 7.629329 0.619752 -1.207252 32 1 0 -1.530007 -2.010460 1.028553 33 1 0 -0.367209 1.031176 1.170246 34 1 0 -1.840310 0.404096 1.947694 35 1 0 -0.145414 -2.104247 -1.697325 36 1 0 -1.793425 -2.677845 -1.364711 37 1 0 -0.405327 -3.484093 -0.612455 38 1 0 -1.056706 1.232889 -1.319154 39 1 0 -2.797727 0.074413 -2.524083 40 1 0 -5.986096 -1.444413 0.944406 41 1 0 -5.196014 -0.299733 -3.123028 42 1 0 -3.543953 2.261845 2.296353 43 1 0 3.083538 -1.339328 3.204851 44 1 0 -2.698132 4.503499 -1.110965 45 1 0 5.101927 -0.923750 2.286716 46 1 0 3.099306 -0.127510 -1.429603 47 1 0 7.236908 -0.227468 1.298215 48 1 0 5.255657 0.571133 -2.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601779 4.267222 6.291716 0.000000 5 N 5.064546 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329906 8.709045 3.119502 4.804398 7 N 5.922107 4.727465 6.523661 2.775368 1.349415 8 N 7.145119 4.948476 6.340063 4.780374 2.188069 9 N 9.346511 12.841545 15.776962 9.537482 11.084795 10 C 3.853963 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662127 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091207 6.377400 2.814709 5.019897 15 C 1.747557 4.142850 7.830074 3.017316 4.300356 16 C 5.223595 1.350839 3.588785 3.734225 3.461140 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251812 9.965665 4.387438 5.650150 19 C 6.530186 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946314 3.793662 6.066208 4.199686 1.341154 22 C 1.711045 6.001784 10.141757 5.127958 5.860862 23 C 7.489513 3.588442 1.338851 4.990566 4.983034 24 C 3.976363 7.630055 11.123665 5.183636 6.606395 25 C 7.063511 5.353431 6.575906 4.015152 2.087647 26 C 4.700494 8.715647 12.425770 6.547305 7.726272 27 C 4.971126 8.060521 11.066327 4.908037 6.696150 28 C 6.074675 9.991018 13.529663 7.470375 8.746847 29 C 6.288425 9.423002 12.287116 6.078141 7.848161 30 C 6.761767 10.313794 13.471497 7.272875 8.805538 31 C 8.186358 11.703978 14.730739 8.498297 10.043466 32 H 2.768738 2.335918 6.067357 3.302528 4.099695 33 H 3.269613 3.890120 7.435275 2.588982 2.072530 34 H 3.396709 2.304286 6.347597 3.352949 2.058642 35 H 4.379222 4.948880 6.933141 2.526412 5.187007 36 H 4.785418 3.902699 5.441945 3.101060 5.164691 37 H 3.825398 4.598877 7.061585 3.844147 5.932442 38 H 5.198064 4.597158 6.383429 0.976490 2.440182 39 H 6.457649 4.490856 4.495906 2.322616 3.852157 40 H 6.933462 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850991 3.417582 6.092148 4.873802 2.130833 43 H 2.446576 6.811826 11.101190 6.171683 6.683350 44 H 7.998433 6.355022 7.067240 4.609479 3.128838 45 H 4.431603 8.686008 12.661357 7.040532 7.963713 46 H 4.900507 7.444313 10.145077 3.985707 6.049773 47 H 6.774614 10.846686 14.521967 8.507377 9.648231 48 H 7.112147 9.903572 12.408737 6.237563 8.161414 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956607 2.253000 0.000000 9 N 7.607158 10.693217 12.691152 0.000000 10 C 3.226058 2.969899 4.486495 10.375140 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577087 2.425098 3.605136 10.424043 1.545775 13 C 4.665945 3.410361 4.382630 11.816233 1.533408 14 C 3.019361 5.376066 7.007818 10.088358 2.549510 15 C 1.297960 4.884286 6.486737 8.866183 2.552972 16 C 5.516723 4.293473 4.650964 12.916632 2.574844 17 C 5.491903 3.694710 4.702149 12.207957 2.546485 18 C 1.376248 5.983498 7.751181 6.861505 4.433051 19 C 6.846422 5.213525 5.193978 14.212598 3.864356 20 C 6.826896 4.719138 5.237674 13.560922 3.841579 21 C 6.050131 2.196917 1.323096 12.277669 3.593241 22 C 2.313746 6.462282 7.934661 7.770162 4.805992 23 C 7.388677 5.366279 5.446560 14.482744 4.329510 24 C 2.452232 6.701647 8.602758 5.392137 5.542891 25 C 6.395495 1.322852 1.352428 11.736260 4.116249 26 C 3.741236 7.872410 9.663691 4.830544 6.827985 27 C 2.827724 6.519303 8.600055 4.831874 5.607086 28 C 4.875227 8.733939 10.593210 3.508965 7.927540 29 C 4.212376 7.531695 9.628842 3.510028 6.899293 30 C 5.068371 8.585671 10.581449 2.591095 7.963277 31 C 6.462915 9.718721 11.720733 1.162525 9.281015 32 H 3.327819 4.960441 6.080943 10.933114 2.142563 33 H 2.960793 2.729209 4.163565 9.448642 2.159093 34 H 4.056029 3.300537 3.916810 11.104305 2.193421 35 H 2.787448 5.284387 7.157586 9.302824 2.826532 36 H 4.057032 5.498805 6.957196 11.052085 2.764091 37 H 3.253386 6.381016 7.967714 10.130469 3.498705 38 H 3.781092 1.923715 4.052785 9.710364 1.932044 39 H 5.263834 3.546747 4.945097 11.505362 2.707553 40 H 7.578885 6.048420 5.746330 15.052519 4.727222 41 H 7.568761 5.297087 5.826761 13.970377 4.711690 42 H 6.400971 3.226019 2.151955 12.884505 4.001872 43 H 3.357589 7.319371 8.675441 7.741402 5.824770 44 H 7.099265 2.102362 2.149127 11.899151 4.950428 45 H 4.104646 8.275032 9.908411 5.631970 7.117399 46 H 2.446319 5.786298 7.946934 5.651977 4.828363 47 H 5.842011 9.678484 11.461769 3.490787 8.905499 48 H 4.841937 7.678399 9.835732 3.492842 7.228832 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819918 4.485908 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443010 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838559 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166445 21 C 4.894422 2.531227 3.605677 6.109154 5.428920 22 C 3.911198 4.571849 6.186972 4.755165 2.436598 23 C 5.068610 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565981 7.039514 5.325349 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166254 6.698386 8.332606 6.601817 4.727230 27 C 5.216370 5.823879 7.054955 5.366534 4.118811 28 C 7.357298 7.827932 9.436250 7.675443 5.974247 29 C 6.578295 7.091293 8.324555 6.637847 5.503837 30 C 7.539264 8.004395 9.437789 7.695828 6.303773 31 C 8.913466 9.327028 10.736863 9.001220 7.714118 32 H 1.094479 2.814516 2.631266 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761543 1.089995 2.830885 4.230412 3.119039 35 H 2.164246 4.180700 3.539694 1.090966 2.741552 36 H 2.170734 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699214 4.009654 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778561 3.744707 39 H 3.756994 3.870881 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464015 41 H 5.625597 5.710283 3.426299 5.386969 7.024529 42 H 5.083815 2.871087 3.914108 6.384893 5.612512 43 H 4.945662 5.448420 7.188405 5.796429 3.496690 44 H 6.481182 4.457258 5.009816 7.274108 6.979344 45 H 6.352984 6.869385 8.599114 6.911002 4.857616 46 H 4.562623 5.229493 6.210437 4.602988 3.710318 47 H 8.297153 8.727911 10.419694 8.651798 6.871306 48 H 7.041768 7.527613 8.575412 6.965492 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811949 0.000000 19 C 1.384556 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736476 4.287129 6.820658 4.493867 4.968106 22 C 6.653915 7.288713 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912106 7.791934 1.469603 9.262372 9.160182 25 C 4.871495 4.318857 7.248280 5.537535 5.044202 26 C 9.122901 9.148628 2.509623 10.487860 10.513875 27 C 8.113216 7.573742 2.480287 9.413065 8.944092 28 C 10.318465 10.142679 3.778293 11.675635 11.520579 29 C 9.433826 8.741770 3.759709 10.716426 10.101463 30 C 10.463304 9.965839 4.270439 11.784950 11.338937 31 C 11.808573 11.183249 5.698989 13.115594 12.546378 32 H 2.737039 3.851302 4.306125 3.966275 4.817532 33 H 4.135216 4.487857 3.620950 5.466216 5.743501 34 H 2.891717 4.126244 4.777529 4.168833 5.120368 35 H 4.553607 3.838188 4.086078 5.572332 4.988975 36 H 3.356491 2.997682 5.341056 4.137367 3.839470 37 H 4.534310 4.626661 4.294593 5.495213 5.570969 38 H 4.016372 2.898825 4.923689 5.070990 4.218226 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648321 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400080 1.084108 42 H 3.665869 4.780487 7.093593 4.351211 5.340950 43 H 7.572330 8.327947 2.219235 8.914218 9.580807 44 H 5.757950 4.867454 7.953624 6.318822 5.497748 45 H 9.245015 9.539578 2.743361 10.613041 10.879465 46 H 7.351387 6.614982 2.666938 8.605735 7.973207 47 H 11.249328 11.172314 4.654271 12.615558 12.549185 48 H 9.774620 8.825224 4.627522 11.001994 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036215 8.844038 0.000000 24 C 7.816075 2.537485 9.796365 0.000000 25 C 2.088504 7.657100 5.589257 7.943970 0.000000 26 C 8.863044 3.026007 11.097042 1.402629 9.064720 27 C 7.977549 3.773730 9.755369 1.402182 7.751275 28 C 9.901509 4.408749 12.200890 2.424060 9.890146 29 C 9.114496 4.955438 10.989121 2.424701 8.696892 30 C 10.019941 5.215676 12.157198 2.801043 9.726738 31 C 11.246939 6.620589 13.427235 4.229613 10.804036 32 H 4.930576 4.211798 4.837606 5.685544 6.023356 33 H 3.203503 3.816098 6.126254 4.646934 3.869983 34 H 2.644977 4.592445 5.110263 6.042207 4.134003 35 H 6.390871 4.862536 5.727419 4.886721 6.512240 36 H 6.128964 5.779471 4.315686 6.388863 6.559179 37 H 6.991047 4.636388 5.931118 5.351717 7.578698 38 H 3.677387 5.656746 5.119683 5.614991 3.141402 39 H 4.677428 7.270710 3.372761 7.413561 4.267019 40 H 5.003105 8.507861 2.161972 9.978239 6.284229 41 H 5.755411 9.427342 2.144303 9.832597 5.512395 42 H 1.081213 6.934016 5.131908 8.204495 3.148262 43 H 7.602781 1.080661 9.815386 2.947048 8.461795 44 H 3.134150 8.477148 6.176378 8.508749 1.081417 45 H 9.016649 2.729469 11.340675 2.164275 9.445088 46 H 7.369776 4.037323 8.850013 2.145964 7.036985 47 H 10.756251 5.069346 13.191307 3.407429 10.805191 48 H 9.440253 5.897361 11.142509 3.408302 8.796307 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137534 8.072391 7.516131 8.388235 33 H 5.724740 4.959213 6.826977 6.196953 7.035116 34 H 7.067272 6.504671 8.287817 7.812272 8.621875 35 H 6.224130 4.673036 7.163238 5.859156 7.011354 36 H 7.682961 6.353546 8.740560 7.592831 8.705905 37 H 6.511204 5.540319 7.606922 6.790565 7.733325 38 H 6.937312 5.272630 7.792677 6.348967 7.540677 39 H 8.799841 7.016085 9.685943 8.091637 9.375343 40 H 11.144916 10.237290 12.381622 11.568075 12.580699 41 H 11.211662 9.485832 12.145391 10.565210 11.855815 42 H 9.183110 8.526850 10.302003 9.719764 10.551006 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628683 8.166167 10.342531 8.990566 10.053476 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352627 3.259405 0.000000 34 H 9.983700 2.602150 1.779798 0.000000 35 H 8.252695 3.058808 4.254766 4.738209 0.000000 36 H 9.984350 2.498500 4.713484 4.524664 1.776397 37 H 9.041627 2.475764 4.854598 4.871504 1.774394 38 H 8.708368 4.031755 2.590986 3.460236 3.479934 39 H 10.524018 4.309876 4.524475 4.584989 3.530560 40 H 13.938085 4.492685 6.144220 4.648775 6.444198 41 H 13.000195 5.796707 6.597035 6.121139 5.549546 42 H 11.824295 4.890387 3.588088 2.544641 6.823658 43 H 6.630902 5.145045 4.654735 5.372545 5.919676 44 H 11.034003 6.955122 4.763839 5.186171 7.107918 45 H 4.580171 6.837138 5.914363 7.076211 6.693336 46 H 4.596624 5.569431 4.485364 6.007374 3.808854 47 H 2.673788 8.950451 7.708641 9.122312 8.185000 48 H 2.674430 8.045501 6.697094 8.343804 6.072768 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813900 0.000000 39 H 3.150824 4.694771 2.413518 0.000000 40 H 4.942860 6.142401 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500100 4.298667 42 H 6.392830 7.164353 4.507443 5.345869 4.639847 43 H 6.815958 5.598572 6.650153 8.331184 9.347668 44 H 7.242554 8.325089 3.665313 4.650121 7.100205 45 H 7.997227 6.729813 7.455344 9.302938 11.181106 46 H 5.517901 4.921060 4.374394 6.001138 9.482335 47 H 9.728434 8.524084 8.818577 10.742206 13.283597 48 H 7.835711 7.199022 6.444898 8.069142 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217772 0.000000 43 H 10.472525 7.597200 0.000000 44 H 5.775713 4.165362 9.283997 0.000000 45 H 11.649133 9.214085 2.256008 10.091590 0.000000 46 H 8.468156 7.982773 4.790294 7.426848 4.295988 47 H 13.195838 11.109452 4.703400 11.264600 2.453586 48 H 10.510207 10.134603 6.341530 8.971540 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338458263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2305 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3375 2497. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000629 -0.000002873 -0.000001837 2 9 0.000000440 -0.000002024 -0.000000218 3 9 -0.000000182 0.000001280 0.000000410 4 8 -0.000000237 0.000001291 0.000000576 5 7 0.000000010 -0.000000776 0.000002717 6 7 0.000000014 -0.000000304 -0.000001354 7 7 -0.000000142 0.000000320 0.000003280 8 7 -0.000000131 -0.000001101 0.000004888 9 7 -0.000000398 0.000002039 -0.000000716 10 6 -0.000000020 0.000000108 0.000000177 11 6 0.000000107 -0.000000353 -0.000001369 12 6 0.000000235 -0.000001225 0.000001260 13 6 -0.000000031 0.000000378 0.000000280 14 6 -0.000000099 0.000000937 -0.000002435 15 6 0.000000278 -0.000000786 -0.000001535 16 6 0.000000041 -0.000000628 -0.000000193 17 6 -0.000000396 0.000001749 0.000000532 18 6 0.000000259 -0.000001111 -0.000001546 19 6 0.000000046 -0.000000397 -0.000000029 20 6 -0.000000419 0.000002064 0.000000649 21 6 0.000000160 -0.000001507 0.000003636 22 6 0.000000467 -0.000002369 -0.000001741 23 6 -0.000000252 0.000000956 0.000000412 24 6 0.000000130 -0.000000402 -0.000001342 25 6 -0.000000012 0.000000274 0.000004693 26 6 0.000000340 -0.000001174 -0.000001592 27 6 -0.000000171 0.000001031 -0.000000975 28 6 0.000000162 -0.000000518 -0.000001504 29 6 -0.000000260 0.000001639 -0.000000711 30 6 -0.000000110 0.000000875 -0.000001022 31 6 -0.000000325 0.000001513 -0.000000816 32 1 0.000000299 -0.000001163 -0.000001715 33 1 0.000000214 -0.000001303 0.000001262 34 1 0.000000395 -0.000002137 0.000000892 35 1 -0.000000293 0.000001777 -0.000002109 36 1 -0.000000186 0.000001372 -0.000002382 37 1 -0.000000015 0.000000614 -0.000003539 38 1 -0.000000346 0.000001372 0.000001620 39 1 -0.000000530 0.000002592 0.000000765 40 1 0.000000267 -0.000001233 -0.000000197 41 1 -0.000000650 0.000003136 0.000000857 42 1 0.000000430 -0.000002572 0.000003196 43 1 0.000000737 -0.000003329 -0.000001962 44 1 -0.000000391 0.000001082 0.000005458 45 1 0.000000511 -0.000002285 -0.000001954 46 1 -0.000000300 0.000001589 -0.000000692 47 1 0.000000267 -0.000001159 -0.000001668 48 1 -0.000000539 0.000002741 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000038 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -6.55D-11 DEPred=-1.40D-11 R= 4.69D+00 Trust test= 4.69D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00161 0.00281 0.00369 0.00538 Eigenvalues --- 0.00578 0.00991 0.01257 0.01478 0.01518 Eigenvalues --- 0.01810 0.01910 0.01963 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02168 0.02175 0.02186 Eigenvalues --- 0.02187 0.02207 0.02212 0.02223 0.02239 Eigenvalues --- 0.02251 0.02269 0.02278 0.02302 0.02481 Eigenvalues --- 0.02520 0.02525 0.02922 0.03889 0.04228 Eigenvalues --- 0.04863 0.04967 0.05530 0.05618 0.05702 Eigenvalues --- 0.05832 0.05895 0.06535 0.06713 0.06987 Eigenvalues --- 0.07477 0.08145 0.08603 0.09345 0.12449 Eigenvalues --- 0.14712 0.15049 0.15790 0.15962 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16067 0.16083 0.16173 0.17043 0.17426 Eigenvalues --- 0.17834 0.18903 0.20092 0.21988 0.22312 Eigenvalues --- 0.22754 0.23033 0.23473 0.23910 0.24213 Eigenvalues --- 0.24367 0.24707 0.24924 0.24946 0.25020 Eigenvalues --- 0.25154 0.25644 0.25869 0.26625 0.27395 Eigenvalues --- 0.27895 0.28873 0.29251 0.30487 0.30787 Eigenvalues --- 0.32315 0.33031 0.33971 0.34451 0.34500 Eigenvalues --- 0.34527 0.34568 0.34808 0.35068 0.35288 Eigenvalues --- 0.35402 0.35416 0.35472 0.35476 0.35547 Eigenvalues --- 0.35556 0.35627 0.35806 0.35915 0.36060 Eigenvalues --- 0.36463 0.41298 0.41792 0.42481 0.42935 Eigenvalues --- 0.43019 0.44954 0.45156 0.45824 0.46327 Eigenvalues --- 0.46760 0.47097 0.47616 0.47660 0.47910 Eigenvalues --- 0.48753 0.49217 0.49608 0.50418 0.52266 Eigenvalues --- 0.53415 0.54294 0.56573 0.57029 0.61287 Eigenvalues --- 0.64560 0.66743 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.00299200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50184 0.49816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.191088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704290 2.570918 2 9 0 -3.564819 -1.109981 1.739313 3 9 0 -6.999553 -1.094722 -1.432811 4 8 0 -0.861948 0.278062 -1.256854 5 7 0 -2.124831 2.034347 0.723233 6 7 0 1.547883 -1.024380 0.235681 7 7 0 -1.821422 2.733845 -0.390124 8 7 0 -3.503553 3.733394 0.726722 9 7 0 8.642971 0.946359 -1.673441 10 6 0 -1.552119 -0.212995 -0.137303 11 6 0 -0.886021 -1.565479 0.263591 12 6 0 -1.425655 0.802113 1.021569 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803086 -2.517109 -0.931034 15 6 0 0.477277 -1.386081 0.874175 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505741 -0.250986 -1.770247 18 6 0 2.648435 -0.970090 1.060239 19 6 0 -5.297761 -1.109805 0.177563 20 6 0 -4.837588 -0.460823 -2.112653 21 6 0 -3.129636 2.640727 1.372359 22 6 0 2.400714 -1.306951 2.367875 23 6 0 -5.712832 -0.887139 -1.126572 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678048 3.740845 -0.344515 26 6 0 5.121884 -0.592224 1.253820 27 6 0 4.010138 -0.145519 -0.841779 28 6 0 6.330828 -0.203695 0.702312 29 6 0 5.214312 0.244655 -1.404731 30 6 0 6.383947 0.218553 -0.633787 31 6 0 7.629337 0.619726 -1.207264 32 1 0 -1.530003 -2.010457 1.028552 33 1 0 -0.367218 1.031180 1.170260 34 1 0 -1.840319 0.404090 1.947701 35 1 0 -0.145411 -2.104233 -1.697327 36 1 0 -1.793421 -2.677836 -1.364713 37 1 0 -0.405319 -3.484083 -0.612460 38 1 0 -1.056708 1.232903 -1.319141 39 1 0 -2.797721 0.074430 -2.524080 40 1 0 -5.986096 -1.444428 0.944389 41 1 0 -5.196005 -0.299722 -3.123036 42 1 0 -3.543976 2.261827 2.296361 43 1 0 3.083538 -1.339311 3.204852 44 1 0 -2.698148 4.503507 -1.110938 45 1 0 5.101922 -0.923692 2.286731 46 1 0 3.099319 -0.127566 -1.429623 47 1 0 7.236904 -0.227427 1.298224 48 1 0 5.255672 0.571061 -2.438493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119503 4.804409 7 N 5.922097 4.727466 6.523662 2.775370 1.349415 8 N 7.145111 4.948472 6.340056 4.780374 2.188069 9 N 9.346512 12.841556 15.776961 9.537487 11.084825 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965666 4.387435 5.650157 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793659 6.066202 4.199685 1.341154 22 C 1.711045 6.001788 10.141759 5.127951 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123665 5.183635 6.606410 25 C 7.063501 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715651 12.425769 6.547299 7.726272 27 C 4.971126 8.060533 11.066327 4.908047 6.696188 28 C 6.074675 9.991024 13.529662 7.470372 8.746854 29 C 6.288426 9.423014 12.287116 6.078151 7.848201 30 C 6.761767 10.313804 13.471496 7.272878 8.805562 31 C 8.186359 11.703988 14.730738 8.498301 10.043494 32 H 2.768739 2.335917 6.067360 3.302529 4.099693 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933134 2.526415 5.187009 36 H 4.785421 3.902691 5.441939 3.101065 5.164690 37 H 3.825405 4.598873 7.061582 3.844149 5.932442 38 H 5.198056 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850985 3.417576 6.092139 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171675 6.683346 44 H 7.998423 6.355021 7.067238 4.609480 3.128838 45 H 4.431604 8.686009 12.661356 7.040522 7.963697 46 H 4.900507 7.444328 10.145078 3.985727 6.049827 47 H 6.774614 10.846690 14.521965 8.507370 9.648229 48 H 7.112147 9.903586 12.408738 6.237579 8.161467 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693247 12.691194 0.000000 10 C 3.226062 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424065 1.545775 13 C 4.665947 3.410362 4.382626 11.816238 1.533407 14 C 3.019357 5.376068 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486738 8.866182 2.552972 16 C 5.516726 4.293473 4.650959 12.916638 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983502 7.751190 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212602 3.864356 20 C 6.826895 4.719138 5.237667 13.560920 3.841579 21 C 6.050143 2.196917 1.323096 12.277706 3.593239 22 C 2.313746 6.462276 7.934660 7.770162 4.805990 23 C 7.388677 5.366279 5.446553 14.482744 4.329510 24 C 2.452232 6.701658 8.602776 5.392137 5.542895 25 C 6.395505 1.322852 1.352428 11.736297 4.116249 26 C 3.741237 7.872406 9.663693 4.830544 6.827983 27 C 2.827723 6.519342 8.600100 4.831874 5.607098 28 C 4.875227 8.733942 10.593221 3.508965 7.927541 29 C 4.212376 7.531736 9.628893 3.510028 6.899305 30 C 5.068370 8.585694 10.581482 2.591095 7.963283 31 C 6.462915 9.718748 11.720771 1.162525 9.281023 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960806 2.729208 4.163567 9.448669 2.159093 34 H 4.056039 3.300537 3.916810 11.104328 2.193421 35 H 2.787444 5.284391 7.157585 9.302814 2.826532 36 H 4.057029 5.498808 6.957192 11.052076 2.764092 37 H 3.253380 6.381019 7.967712 10.130452 3.498705 38 H 3.781096 1.923716 4.052785 9.710377 1.932044 39 H 5.263833 3.546747 4.945092 11.505360 2.707553 40 H 7.578887 6.048421 5.746324 15.052525 4.727222 41 H 7.568759 5.297088 5.826753 13.970372 4.711690 42 H 6.400983 3.226019 2.151955 12.884544 4.001869 43 H 3.357589 7.319364 8.675439 7.741404 5.824767 44 H 7.099274 2.102362 2.149127 11.899189 4.950428 45 H 4.104648 8.275011 9.908394 5.631970 7.117393 46 H 2.446317 5.786356 7.946996 5.651977 4.828381 47 H 5.842012 9.678477 11.461769 3.490787 8.905497 48 H 4.841936 7.678457 9.835800 3.492842 7.228848 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443017 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565993 7.039516 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698387 8.332605 6.601821 4.727231 27 C 5.216368 5.823909 7.054962 5.366519 4.118810 28 C 7.357299 7.827938 9.436250 7.675444 5.974248 29 C 6.578294 7.091323 8.324563 6.637832 5.503837 30 C 7.539263 8.004414 9.437792 7.695820 6.303773 31 C 8.913465 9.327049 10.736868 9.001211 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615287 6.464017 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869374 8.599110 6.911013 4.857618 46 H 4.562620 5.229535 6.210448 4.602963 3.710317 47 H 8.297154 8.727911 10.419692 8.651802 6.871307 48 H 7.041765 7.527652 8.575422 6.965470 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287124 6.820668 4.493862 4.968100 22 C 6.653917 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791933 1.469603 9.262375 9.160180 25 C 4.871493 4.318855 7.248286 5.537533 5.044199 26 C 9.122903 9.148624 2.509623 10.487861 10.513871 27 C 8.113224 7.573745 2.480287 9.413070 8.944093 28 C 10.318468 10.142676 3.778293 11.675637 11.520576 29 C 9.433834 8.741772 3.759709 10.716432 10.101463 30 C 10.463309 9.965839 4.270439 11.784954 11.338935 31 C 11.808579 11.183249 5.698989 13.115598 12.546376 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487856 3.620959 5.466217 5.743501 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553602 3.838184 4.086077 5.572326 4.988969 36 H 3.356485 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780480 7.093604 4.351203 5.340942 43 H 7.572333 8.327944 2.219235 8.914221 9.580806 44 H 5.757949 4.867453 7.953629 6.318821 5.497746 45 H 9.245014 9.539573 2.743362 10.613041 10.879461 46 H 7.351398 6.614988 2.666938 8.605742 7.973210 47 H 11.249329 11.172309 4.654271 12.615559 12.549180 48 H 9.774630 8.825229 4.627522 11.002001 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816093 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943984 0.000000 26 C 8.863047 3.026007 11.097041 1.402629 9.064717 27 C 7.977590 3.773731 9.755371 1.402182 7.751318 28 C 9.901520 4.408750 12.200889 2.424060 9.890152 29 C 9.114542 4.955439 10.989123 2.424701 8.696939 30 C 10.019971 5.215677 12.157198 2.801044 9.726766 31 C 11.246974 6.620590 13.427235 4.229613 10.804069 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646950 3.869983 34 H 2.644976 4.592447 5.110263 6.042221 4.134002 35 H 6.390870 4.862538 5.727413 4.886718 6.512241 36 H 6.128960 5.779472 4.315680 6.388859 6.559180 37 H 6.991044 4.636391 5.931115 5.351710 7.578699 38 H 3.677386 5.656740 5.119683 5.614995 3.141403 39 H 4.677423 7.270706 3.372761 7.413558 4.267016 40 H 5.003100 8.507866 2.161972 9.978243 6.284227 41 H 5.755405 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934019 5.131900 8.204514 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461789 44 H 3.134150 8.477143 6.176377 8.508762 1.081417 45 H 9.016635 2.729468 11.340674 2.164275 9.445067 46 H 7.369832 4.037324 8.850017 2.145964 7.037047 47 H 10.756253 5.069346 13.191306 3.407429 10.805186 48 H 9.440313 5.897363 11.142512 3.408302 8.796374 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724741 4.959250 6.826984 6.196990 7.035139 34 H 7.067275 6.504699 8.287825 7.812301 8.621894 35 H 6.224134 4.673019 7.163239 5.859140 7.011346 36 H 7.682964 6.353533 8.740560 7.592817 8.705898 37 H 6.511208 5.540294 7.606922 6.790540 7.733312 38 H 6.937306 5.272651 7.792675 6.348989 7.540688 39 H 8.799836 7.016086 9.685938 8.091638 9.375341 40 H 11.144918 10.237297 12.381625 11.568081 12.580704 41 H 11.211657 9.485830 12.145385 10.565208 11.855811 42 H 9.183116 8.526891 10.302017 9.719809 10.551038 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628679 8.166210 10.342536 8.990615 10.053505 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352653 3.259402 0.000000 34 H 9.983721 2.602147 1.779798 0.000000 35 H 8.252686 3.058808 4.254770 4.738209 0.000000 36 H 9.984341 2.498500 4.713485 4.524661 1.776397 37 H 9.041612 2.475764 4.854600 4.871503 1.774394 38 H 8.708380 4.031755 2.590985 3.460236 3.479937 39 H 10.524016 4.309879 4.524475 4.584989 3.530558 40 H 13.938090 4.492686 6.144220 4.648776 6.444191 41 H 13.000191 5.796711 6.597035 6.121140 5.549540 42 H 11.824331 4.890381 3.588089 2.544640 6.823655 43 H 6.630904 5.145045 4.654730 5.372546 5.919678 44 H 11.034038 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914348 7.076203 6.693347 46 H 4.596624 5.569428 4.485416 6.007412 3.808825 47 H 2.673788 8.950452 7.708641 9.122314 8.185005 48 H 2.674431 8.045497 6.697141 8.343840 6.072745 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942851 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345863 4.639839 43 H 6.815960 5.598576 6.650145 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997238 6.729830 7.455329 9.302930 11.181108 46 H 5.517879 4.921021 4.374430 6.001144 9.482342 47 H 9.728438 8.524090 8.818569 10.742199 13.283600 48 H 7.835690 7.198987 6.444930 8.069146 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649128 9.214074 2.256005 10.091567 0.000000 46 H 8.468157 7.982826 4.790296 7.426912 4.295989 47 H 13.195832 11.109457 4.703400 11.264593 2.453585 48 H 10.510205 10.134660 6.341532 8.971610 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335559271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2472 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000557 -0.000002736 -0.000001873 2 9 0.000000399 -0.000001996 -0.000000362 3 9 -0.000000256 0.000001268 0.000000400 4 8 -0.000000270 0.000001280 0.000000564 5 7 0.000000135 -0.000000914 0.000002691 6 7 0.000000079 -0.000000235 -0.000001272 7 7 -0.000000166 0.000000359 0.000003376 8 7 0.000000086 -0.000000892 0.000004749 9 7 -0.000000382 0.000002064 -0.000000715 10 6 0.000000012 0.000000072 0.000000181 11 6 0.000000134 -0.000000347 -0.000001367 12 6 0.000000193 -0.000001158 0.000001242 13 6 -0.000000068 0.000000387 0.000000253 14 6 -0.000000107 0.000000942 -0.000002422 15 6 0.000000271 -0.000000922 -0.000001520 16 6 0.000000116 -0.000000676 0.000000048 17 6 -0.000000390 0.000001751 0.000000519 18 6 0.000000239 -0.000001035 -0.000001560 19 6 0.000000076 -0.000000388 0.000000016 20 6 -0.000000443 0.000002061 0.000000626 21 6 0.000000153 -0.000001554 0.000003574 22 6 0.000000571 -0.000002473 -0.000001826 23 6 -0.000000193 0.000000993 0.000000328 24 6 0.000000108 -0.000000420 -0.000001347 25 6 -0.000000270 0.000000253 0.000004704 26 6 0.000000269 -0.000001191 -0.000001625 27 6 -0.000000173 0.000001014 -0.000000890 28 6 0.000000160 -0.000000572 -0.000001433 29 6 -0.000000342 0.000001658 -0.000000742 30 6 -0.000000158 0.000000867 -0.000001015 31 6 -0.000000230 0.000001537 -0.000000870 32 1 0.000000277 -0.000001172 -0.000001732 33 1 0.000000213 -0.000001281 0.000001270 34 1 0.000000387 -0.000002170 0.000000926 35 1 -0.000000283 0.000001786 -0.000002122 36 1 -0.000000201 0.000001372 -0.000002391 37 1 -0.000000011 0.000000622 -0.000003540 38 1 -0.000000326 0.000001348 0.000001640 39 1 -0.000000523 0.000002578 0.000000762 40 1 0.000000249 -0.000001234 -0.000000188 41 1 -0.000000641 0.000003131 0.000000876 42 1 0.000000398 -0.000002606 0.000003276 43 1 0.000000737 -0.000003341 -0.000001966 44 1 -0.000000379 0.000001050 0.000005479 45 1 0.000000515 -0.000002296 -0.000001962 46 1 -0.000000285 0.000001615 -0.000000686 47 1 0.000000291 -0.000001165 -0.000001671 48 1 -0.000000528 0.000002767 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000015 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= 4.87D-11 DEPred=-1.19D-11 R=-4.09D+00 Trust test=-4.09D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00197 0.00283 0.00367 0.00530 Eigenvalues --- 0.00564 0.00989 0.01253 0.01470 0.01515 Eigenvalues --- 0.01810 0.01910 0.01971 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02164 0.02176 0.02186 Eigenvalues --- 0.02187 0.02206 0.02212 0.02221 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02303 0.02480 Eigenvalues --- 0.02521 0.02522 0.02919 0.03882 0.04291 Eigenvalues --- 0.04820 0.04948 0.05522 0.05615 0.05699 Eigenvalues --- 0.05831 0.05890 0.06552 0.06705 0.07002 Eigenvalues --- 0.07433 0.08107 0.08600 0.09347 0.12337 Eigenvalues --- 0.14604 0.14803 0.15765 0.15963 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16062 0.16071 0.16157 0.16977 0.17426 Eigenvalues --- 0.17781 0.18893 0.20151 0.21995 0.22267 Eigenvalues --- 0.22721 0.22886 0.23456 0.23823 0.24197 Eigenvalues --- 0.24299 0.24707 0.24875 0.24957 0.25014 Eigenvalues --- 0.25129 0.25680 0.25869 0.26590 0.27384 Eigenvalues --- 0.27783 0.28802 0.29268 0.30384 0.30835 Eigenvalues --- 0.32250 0.33036 0.33847 0.34451 0.34493 Eigenvalues --- 0.34523 0.34550 0.34811 0.35044 0.35258 Eigenvalues --- 0.35401 0.35416 0.35457 0.35474 0.35541 Eigenvalues --- 0.35552 0.35629 0.35777 0.35906 0.36052 Eigenvalues --- 0.36370 0.41279 0.41811 0.42472 0.42860 Eigenvalues --- 0.42977 0.44760 0.45108 0.45819 0.46301 Eigenvalues --- 0.46744 0.47128 0.47593 0.47659 0.47873 Eigenvalues --- 0.48771 0.49115 0.49708 0.50337 0.52212 Eigenvalues --- 0.53496 0.54238 0.56507 0.57118 0.61397 Eigenvalues --- 0.64486 0.66621 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.66766707D-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= 7.94842129D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 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R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.799395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704296 2.570923 2 9 0 -3.564818 -1.109966 1.739320 3 9 0 -6.999555 -1.094725 -1.432801 4 8 0 -0.861947 0.278048 -1.256860 5 7 0 -2.124823 2.034350 0.723217 6 7 0 1.547880 -1.024381 0.235685 7 7 0 -1.821413 2.733839 -0.390146 8 7 0 -3.503541 3.733401 0.726695 9 7 0 8.642962 0.946389 -1.673432 10 6 0 -1.552118 -0.212999 -0.137304 11 6 0 -0.886023 -1.565483 0.263599 12 6 0 -1.425650 0.802116 1.021561 13 6 0 -3.028447 -0.454672 -0.474031 14 6 0 -0.803089 -2.517121 -0.931021 15 6 0 0.477275 -1.386083 0.874181 16 6 0 -3.962272 -0.887620 0.467566 17 6 0 -3.505741 -0.250999 -1.770246 18 6 0 2.648433 -0.970094 1.060242 19 6 0 -5.297762 -1.109798 0.177572 20 6 0 -4.837589 -0.460836 -2.112650 21 6 0 -3.129626 2.640737 1.372339 22 6 0 2.400715 -1.306958 2.367877 23 6 0 -5.712834 -0.887142 -1.126565 24 6 0 3.943314 -0.567492 0.493735 25 6 0 -2.678037 3.740842 -0.344543 26 6 0 5.121891 -0.592280 1.253805 27 6 0 4.010123 -0.145458 -0.841757 28 6 0 6.330834 -0.203744 0.702299 29 6 0 5.214295 0.244724 -1.404708 30 6 0 6.383941 0.218567 -0.633781 31 6 0 7.629329 0.619749 -1.207256 32 1 0 -1.530007 -2.010454 1.028562 33 1 0 -0.367212 1.031181 1.170248 34 1 0 -1.840313 0.404101 1.947696 35 1 0 -0.145413 -2.104251 -1.697316 36 1 0 -1.793424 -2.677847 -1.364700 37 1 0 -0.405326 -3.484093 -0.612440 38 1 0 -1.056705 1.232889 -1.319153 39 1 0 -2.797722 0.074409 -2.524083 40 1 0 -5.986097 -1.444414 0.944401 41 1 0 -5.196006 -0.299742 -3.123033 42 1 0 -3.543965 2.261844 2.296345 43 1 0 3.083541 -1.339315 3.204854 44 1 0 -2.698136 4.503498 -1.110972 45 1 0 5.101938 -0.923802 2.286698 46 1 0 3.099296 -0.127462 -1.429588 47 1 0 7.236919 -0.227520 1.298196 48 1 0 5.255646 0.571180 -2.438455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601778 4.267222 6.291716 0.000000 5 N 5.064547 3.604549 6.180820 2.932602 0.000000 6 N 2.560083 5.329908 8.709043 3.119500 4.804401 7 N 5.922108 4.727465 6.523663 2.775370 1.349415 8 N 7.145122 4.948471 6.340058 4.780373 2.188069 9 N 9.346511 12.841548 15.776957 9.537479 11.084799 10 C 3.853964 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662129 2.957579 6.378896 2.404913 1.447844 13 C 5.010138 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091204 6.377396 2.814712 5.019897 15 C 1.747558 4.142852 7.830073 3.017315 4.300357 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249767 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251816 9.965665 4.387435 5.650154 19 C 6.530191 2.332842 2.342995 4.864171 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650505 21 C 5.946318 3.793657 6.066204 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127955 5.860865 23 C 7.489516 3.588443 1.338851 4.990565 4.983034 24 C 3.976363 7.630059 11.123663 5.183633 6.606400 25 C 7.063512 5.353429 6.575905 4.015152 2.087647 26 C 4.700493 8.715655 12.425770 6.547308 7.726292 27 C 4.971125 8.060519 11.066320 4.908028 6.696138 28 C 6.074674 9.991026 13.529663 7.470377 8.746865 29 C 6.288425 9.423000 12.287109 6.078133 7.848152 30 C 6.761766 10.313797 13.471493 7.272872 8.805542 31 C 8.186358 11.703980 14.730734 8.498294 10.043471 32 H 2.768739 2.335918 6.067357 3.302529 4.099693 33 H 3.269614 3.890121 7.435275 2.588982 2.072531 34 H 3.396712 2.304286 6.347599 3.352949 2.058642 35 H 4.379221 4.948879 6.933136 2.526415 5.187009 36 H 4.785417 3.902695 5.441940 3.101063 5.164690 37 H 3.825397 4.598874 7.061581 3.844149 5.932442 38 H 5.198064 4.597157 6.383429 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852158 40 H 6.933468 2.570281 2.607771 5.836894 5.201938 41 H 8.350781 5.192275 2.596473 4.754000 5.447366 42 H 5.850996 3.417574 6.092141 4.873800 2.130833 43 H 2.446577 6.811833 11.101193 6.171680 6.683352 44 H 7.998434 6.355020 7.067240 4.609479 3.128838 45 H 4.431603 8.686020 12.661359 7.040538 7.963744 46 H 4.900506 7.444307 10.145067 3.985690 6.049745 47 H 6.774614 10.846696 14.521969 8.507382 9.648257 48 H 7.112146 9.903567 12.408728 6.237551 8.161395 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956610 2.253001 0.000000 9 N 7.607158 10.693219 12.691161 0.000000 10 C 3.226058 2.969900 4.486493 10.375140 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577090 2.425098 3.605136 10.424046 1.545775 13 C 4.665944 3.410362 4.382626 11.816231 1.533407 14 C 3.019359 5.376068 7.007815 10.088357 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516724 4.293473 4.650959 12.916632 2.574844 17 C 5.491900 3.694712 4.702144 12.207952 2.546485 18 C 1.376248 5.983500 7.751187 6.861505 4.433051 19 C 6.846422 5.213526 5.193972 14.212597 3.864356 20 C 6.826894 4.719140 5.237670 13.560916 3.841579 21 C 6.050135 2.196917 1.323096 12.277677 3.593239 22 C 2.313746 6.462283 7.934666 7.770161 4.805993 23 C 7.388675 5.366281 5.446555 14.482740 4.329510 24 C 2.452232 6.701649 8.602766 5.392137 5.542891 25 C 6.395498 1.322853 1.352428 11.736265 4.116249 26 C 3.741235 7.872428 9.663718 4.830544 6.827990 27 C 2.827725 6.519288 8.600042 4.831874 5.607079 28 C 4.875226 8.733955 10.593235 3.508965 7.927544 29 C 4.212377 7.531681 9.628832 3.510028 6.899288 30 C 5.068370 8.585673 10.581457 2.591095 7.963276 31 C 6.462915 9.718723 11.720742 1.162525 9.281015 32 H 3.327819 4.960440 6.080939 10.933114 2.142563 33 H 2.960797 2.729208 4.163567 9.448647 2.159093 34 H 4.056032 3.300537 3.916810 11.104310 2.193421 35 H 2.787445 5.284390 7.157585 9.302822 2.826533 36 H 4.057030 5.498808 6.957193 11.052084 2.764092 37 H 3.253385 6.381018 7.967712 10.130469 3.498705 38 H 3.781092 1.923716 4.052784 9.710362 1.932044 39 H 5.263831 3.546749 4.945094 11.505355 2.707553 40 H 7.578886 6.048421 5.746324 15.052519 4.727223 41 H 7.568758 5.297090 5.826756 13.970369 4.711690 42 H 6.400975 3.226019 2.151955 12.884515 4.001869 43 H 3.357589 7.319371 8.675446 7.741401 5.824770 44 H 7.099266 2.102362 2.149127 11.899154 4.950427 45 H 4.104644 8.275061 9.908452 5.631971 7.117408 46 H 2.446322 5.786265 7.946903 5.651977 4.828350 47 H 5.842010 9.678508 11.461805 3.490787 8.905506 48 H 4.841939 7.678374 9.835709 3.492842 7.228823 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819915 4.485909 17 C 3.567536 3.637309 1.396233 3.625456 4.913841 18 C 3.671717 4.443014 5.903103 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823457 20 C 4.741485 4.802047 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571852 6.186973 4.755164 2.436598 23 C 5.068610 5.084091 2.796205 5.176935 6.524522 24 C 4.936744 5.565985 7.039513 5.325347 3.581655 25 C 5.633669 3.474309 4.212113 6.559076 6.142202 26 C 6.166252 6.698401 8.332609 6.601808 4.727229 27 C 5.216371 5.823871 7.054949 5.366541 4.118811 28 C 7.357297 7.827946 9.436253 7.675436 5.974247 29 C 6.578296 7.091286 8.324549 6.637853 5.503838 30 C 7.539264 8.004398 9.437787 7.695826 6.303773 31 C 8.913465 9.327032 10.736862 9.001219 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180701 3.539692 1.090966 2.741551 36 H 2.170735 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744707 39 H 3.756994 3.870882 2.129759 3.637641 4.940329 40 H 5.146737 5.084341 3.426256 5.615289 6.464017 41 H 5.625596 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945662 5.448422 7.188407 5.796429 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979344 45 H 6.352981 6.869408 8.599121 6.910986 4.857614 46 H 4.562625 5.229472 6.210426 4.603004 3.710319 47 H 8.297151 8.727931 10.419699 8.651786 6.871305 48 H 7.041769 7.527599 8.575403 6.965503 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811947 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287125 6.820665 4.493862 4.968102 22 C 6.653918 7.288713 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912107 7.791931 1.469603 9.262372 9.160178 25 C 4.871493 4.318856 7.248284 5.537533 5.044201 26 C 9.122906 9.148628 2.509623 10.487864 10.513874 27 C 8.113212 7.573734 2.480287 9.413060 8.944084 28 C 10.318470 10.142679 3.778293 11.675638 11.520578 29 C 9.433822 8.741762 3.759709 10.716422 10.101454 30 C 10.463304 9.965835 4.270439 11.784949 11.338932 31 C 11.808573 11.183244 5.698989 13.115593 12.546372 32 H 2.737039 3.851303 4.306125 3.966276 4.817533 33 H 4.135217 4.487857 3.620955 5.466217 5.743501 34 H 2.891719 4.126245 4.777534 4.168835 5.120369 35 H 4.553604 3.838185 4.086076 5.572328 4.988971 36 H 3.356487 2.997680 5.341055 4.137362 3.839467 37 H 4.534307 4.626660 4.294590 5.495209 5.570966 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665861 4.780481 7.093601 4.351204 5.340944 43 H 7.572335 8.327947 2.219235 8.914222 9.580808 44 H 5.757949 4.867454 7.953626 6.318821 5.497748 45 H 9.245023 9.539581 2.743360 10.613047 10.879467 46 H 7.351379 6.614970 2.666938 8.605726 7.973196 47 H 11.249335 11.172315 4.654271 12.615563 12.549185 48 H 9.774613 8.825213 4.627522 11.001987 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036210 8.844040 0.000000 24 C 7.816083 2.537485 9.796363 0.000000 25 C 2.088504 7.657103 5.589256 7.943974 0.000000 26 C 8.863069 3.026008 11.097044 1.402629 9.064742 27 C 7.977538 3.773729 9.755362 1.402182 7.751260 28 C 9.901532 4.408749 12.200890 2.424060 9.890167 29 C 9.114488 4.955437 10.989115 2.424701 8.696879 30 C 10.019949 5.215675 12.157195 2.801043 9.726742 31 C 11.246947 6.620588 13.427231 4.229612 10.804040 32 H 4.930572 4.211798 4.837607 5.685544 6.023354 33 H 3.203505 3.816101 6.126254 4.646940 3.869983 34 H 2.644977 4.592450 5.110264 6.042213 4.134003 35 H 6.390870 4.862534 5.727415 4.886718 6.512241 36 H 6.128960 5.779470 4.315681 6.388861 6.559179 37 H 6.991044 4.636387 5.931114 5.351715 7.578698 38 H 3.677386 5.656745 5.119683 5.614991 3.141403 39 H 4.677425 7.270708 3.372761 7.413556 4.267019 40 H 5.003100 8.507866 2.161972 9.978240 6.284227 41 H 5.755408 9.427341 2.144303 9.832592 5.512395 42 H 1.081213 6.934024 5.131902 8.204504 3.148262 43 H 7.602787 1.080661 9.815389 2.947048 8.461796 44 H 3.134150 8.477149 6.176378 8.508752 1.081417 45 H 9.016687 2.729470 11.340679 2.164275 9.445123 46 H 7.369748 4.037321 8.850004 2.145964 7.036951 47 H 10.756284 5.069346 13.191310 3.407429 10.805222 48 H 9.440233 5.897360 11.142500 3.408302 8.796281 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805123 6.137535 8.072390 7.516132 8.388235 33 H 5.724759 4.959204 6.826993 6.196946 7.035121 34 H 7.067288 6.504665 8.287831 7.812267 8.621879 35 H 6.224120 4.673043 7.163230 5.859162 7.011352 36 H 7.682952 6.353552 8.740552 7.592836 8.705904 37 H 6.511190 5.540331 7.606911 6.790576 7.733324 38 H 6.937320 5.272617 7.792684 6.348956 7.540676 39 H 8.799840 7.016075 9.685941 8.091627 9.375337 40 H 11.144921 10.237287 12.381626 11.568072 12.580699 41 H 11.211659 9.485823 12.145388 10.565201 11.855809 42 H 9.183136 8.526842 10.302028 9.719758 10.551016 43 H 2.918823 4.319596 4.254083 5.319526 5.296674 44 H 9.628704 8.166150 10.342552 8.990551 10.053480 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352632 3.259403 0.000000 34 H 9.983704 2.602147 1.779799 0.000000 35 H 8.252693 3.058808 4.254768 4.738209 0.000000 36 H 9.984348 2.498501 4.713484 4.524662 1.776397 37 H 9.041627 2.475764 4.854599 4.871503 1.774394 38 H 8.708367 4.031755 2.590985 3.460236 3.479937 39 H 10.524011 4.309877 4.524475 4.584990 3.530559 40 H 13.938085 4.492685 6.144220 4.648777 6.444194 41 H 13.000188 5.796709 6.597036 6.121141 5.549542 42 H 11.824306 4.890381 3.588090 2.544640 6.823655 43 H 6.630901 5.145046 4.654736 5.372549 5.919674 44 H 11.034007 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837135 5.914391 7.076235 6.693319 46 H 4.596625 5.569434 4.485340 6.007357 3.808872 47 H 2.673788 8.950449 7.708664 9.122332 8.184988 48 H 2.674430 8.045503 6.697079 8.343792 6.072780 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150825 4.694771 2.413518 0.000000 40 H 4.942854 6.142397 6.049010 4.950044 0.000000 41 H 4.508290 6.276447 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507442 5.345865 4.639839 43 H 6.815958 5.598572 6.650151 8.331182 9.347675 44 H 7.242555 8.325090 3.665313 4.650121 7.100204 45 H 7.997212 6.729789 7.455358 9.302939 11.181114 46 H 5.517915 4.921085 4.374368 6.001124 9.482328 47 H 9.728423 8.524066 8.818589 10.742206 13.283604 48 H 7.835721 7.199040 6.444880 8.069129 11.911470 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472525 7.597208 0.000000 44 H 5.775713 4.165362 9.283997 0.000000 45 H 11.649133 9.214124 2.256012 10.091625 0.000000 46 H 8.468145 7.982749 4.790291 7.426811 4.295988 47 H 13.195837 11.109487 4.703401 11.264632 2.453587 48 H 10.510195 10.134586 6.341527 8.971510 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338637306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1621 753. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000629 -0.000002720 -0.000001880 2 9 0.000000420 -0.000002018 -0.000000229 3 9 -0.000000314 0.000001263 0.000000371 4 8 -0.000000230 0.000001254 0.000000579 5 7 -0.000000213 -0.000000728 0.000002931 6 7 -0.000000005 -0.000000192 -0.000001314 7 7 -0.000000074 0.000000344 0.000003284 8 7 0.000000040 -0.000001146 0.000005006 9 7 -0.000000567 0.000001984 -0.000000632 10 6 -0.000000090 -0.000000009 0.000000254 11 6 0.000000055 -0.000000262 -0.000001440 12 6 0.000000270 -0.000001268 0.000001183 13 6 -0.000000117 0.000000377 0.000000207 14 6 -0.000000126 0.000000952 -0.000002430 15 6 0.000000326 -0.000000962 -0.000001533 16 6 0.000000138 -0.000000604 -0.000000228 17 6 -0.000000296 0.000001754 0.000000663 18 6 0.000000237 -0.000001105 -0.000001481 19 6 -0.000000010 -0.000000393 -0.000000063 20 6 -0.000000460 0.000002061 0.000000614 21 6 0.000000240 -0.000001610 0.000003547 22 6 0.000000496 -0.000002495 -0.000001719 23 6 -0.000000101 0.000000970 0.000000507 24 6 0.000000175 -0.000000412 -0.000001310 25 6 -0.000000150 0.000000328 0.000004528 26 6 0.000000339 -0.000001148 -0.000001627 27 6 -0.000000221 0.000001002 -0.000000939 28 6 0.000000044 -0.000000579 -0.000001352 29 6 -0.000000340 0.000001625 -0.000000790 30 6 -0.000000247 0.000000822 -0.000000936 31 6 0.000000152 0.000001681 -0.000001060 32 1 0.000000328 -0.000001184 -0.000001719 33 1 0.000000229 -0.000001265 0.000001289 34 1 0.000000396 -0.000002151 0.000000901 35 1 -0.000000292 0.000001776 -0.000002113 36 1 -0.000000186 0.000001370 -0.000002381 37 1 -0.000000001 0.000000608 -0.000003551 38 1 -0.000000324 0.000001402 0.000001627 39 1 -0.000000543 0.000002581 0.000000758 40 1 0.000000283 -0.000001234 -0.000000183 41 1 -0.000000651 0.000003143 0.000000846 42 1 0.000000441 -0.000002534 0.000003149 43 1 0.000000719 -0.000003317 -0.000001998 44 1 -0.000000396 0.000001111 0.000005444 45 1 0.000000514 -0.000002264 -0.000001954 46 1 -0.000000303 0.000001582 -0.000000720 47 1 0.000000305 -0.000001133 -0.000001658 48 1 -0.000000518 0.000002742 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005444 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000056 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= -3.41D-11 DEPred=-4.80D-12 R= 7.11D+00 Trust test= 7.11D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00083 0.00153 0.00284 0.00366 0.00546 Eigenvalues --- 0.00562 0.00992 0.01260 0.01483 0.01514 Eigenvalues --- 0.01809 0.01911 0.01976 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02167 0.02175 0.02186 Eigenvalues --- 0.02188 0.02207 0.02212 0.02224 0.02239 Eigenvalues --- 0.02251 0.02270 0.02278 0.02303 0.02478 Eigenvalues --- 0.02520 0.02521 0.02919 0.03897 0.04231 Eigenvalues --- 0.04857 0.04970 0.05529 0.05619 0.05696 Eigenvalues --- 0.05840 0.05904 0.06517 0.06702 0.06996 Eigenvalues --- 0.07450 0.08126 0.08595 0.09343 0.12406 Eigenvalues --- 0.14635 0.14797 0.15755 0.15963 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16060 0.16069 0.16162 0.16987 0.17369 Eigenvalues --- 0.17823 0.18902 0.20140 0.21993 0.22239 Eigenvalues --- 0.22758 0.22887 0.23444 0.23908 0.24206 Eigenvalues --- 0.24262 0.24693 0.24860 0.24945 0.25013 Eigenvalues --- 0.25113 0.25654 0.25875 0.26590 0.27382 Eigenvalues --- 0.27880 0.28826 0.29288 0.30343 0.30954 Eigenvalues --- 0.32223 0.33036 0.33720 0.34450 0.34496 Eigenvalues --- 0.34522 0.34552 0.34815 0.35069 0.35309 Eigenvalues --- 0.35402 0.35419 0.35469 0.35472 0.35543 Eigenvalues --- 0.35557 0.35627 0.35780 0.35909 0.36047 Eigenvalues --- 0.36339 0.41295 0.41826 0.42490 0.42821 Eigenvalues --- 0.42967 0.44769 0.45182 0.45813 0.46336 Eigenvalues --- 0.46748 0.47079 0.47603 0.47661 0.47887 Eigenvalues --- 0.48786 0.49102 0.49756 0.50269 0.52346 Eigenvalues --- 0.53434 0.54278 0.56535 0.57107 0.61461 Eigenvalues --- 0.64561 0.66489 1.26929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.89597008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19219 0.80781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 0.00000 -0.00000 0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 -0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.886814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704287 2.570920 2 9 0 -3.564819 -1.109979 1.739313 3 9 0 -6.999552 -1.094724 -1.432812 4 8 0 -0.861948 0.278061 -1.256853 5 7 0 -2.124832 2.034348 0.723232 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821422 2.733844 -0.390127 8 7 0 -3.503554 3.733395 0.726718 9 7 0 8.642971 0.946361 -1.673442 10 6 0 -1.552119 -0.212995 -0.137302 11 6 0 -0.886021 -1.565479 0.263593 12 6 0 -1.425656 0.802114 1.021569 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803086 -2.517110 -0.931031 15 6 0 0.477277 -1.386079 0.874177 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505740 -0.250988 -1.770247 18 6 0 2.648435 -0.970089 1.060240 19 6 0 -5.297761 -1.109805 0.177563 20 6 0 -4.837587 -0.460825 -2.112653 21 6 0 -3.129637 2.640728 1.372356 22 6 0 2.400714 -1.306949 2.367876 23 6 0 -5.712832 -0.887140 -1.126573 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678048 3.740845 -0.344518 26 6 0 5.121886 -0.592235 1.253817 27 6 0 4.010136 -0.145508 -0.841775 28 6 0 6.330831 -0.203706 0.702309 29 6 0 5.214310 0.244667 -1.404728 30 6 0 6.383947 0.218553 -0.633787 31 6 0 7.629337 0.619727 -1.207264 32 1 0 -1.530003 -2.010456 1.028555 33 1 0 -0.367218 1.031181 1.170260 34 1 0 -1.840320 0.404092 1.947701 35 1 0 -0.145411 -2.104235 -1.697324 36 1 0 -1.793421 -2.677838 -1.364710 37 1 0 -0.405319 -3.484083 -0.612456 38 1 0 -1.056708 1.232901 -1.319141 39 1 0 -2.797720 0.074427 -2.524081 40 1 0 -5.986096 -1.444427 0.944389 41 1 0 -5.196003 -0.299725 -3.123036 42 1 0 -3.543977 2.261828 2.296358 43 1 0 3.083539 -1.339307 3.204854 44 1 0 -2.698148 4.503506 -1.110943 45 1 0 5.101926 -0.923713 2.286724 46 1 0 3.099315 -0.127546 -1.429617 47 1 0 7.236908 -0.227447 1.298217 48 1 0 5.255668 0.571082 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119502 4.804409 7 N 5.922097 4.727466 6.523662 2.775370 1.349415 8 N 7.145111 4.948472 6.340056 4.780373 2.188069 9 N 9.346512 12.841557 15.776960 9.537486 11.084824 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091202 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251819 9.965666 4.387435 5.650158 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793659 6.066202 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127951 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123665 5.183635 6.606410 25 C 7.063501 5.353430 6.575904 4.015153 2.087647 26 C 4.700494 8.715654 12.425769 6.547301 7.726278 27 C 4.971126 8.060531 11.066326 4.908044 6.696181 28 C 6.074675 9.991026 13.529662 7.470373 8.746859 29 C 6.288426 9.423013 12.287115 6.078148 7.848195 30 C 6.761767 10.313804 13.471496 7.272877 8.805562 31 C 8.186359 11.703988 14.730737 8.498300 10.043494 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933133 2.526415 5.187009 36 H 4.785421 3.902690 5.441938 3.101066 5.164690 37 H 3.825405 4.598873 7.061581 3.844150 5.932442 38 H 5.198056 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417575 6.092139 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171675 6.683347 44 H 7.998423 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686013 12.661357 7.040524 7.963709 46 H 4.900507 7.444325 10.145076 3.985720 6.049814 47 H 6.774614 10.846693 14.521966 8.507373 9.648238 48 H 7.112147 9.903584 12.408736 6.237575 8.161457 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693246 12.691193 0.000000 10 C 3.226061 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424065 1.545775 13 C 4.665947 3.410362 4.382626 11.816238 1.533407 14 C 3.019357 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650959 12.916638 2.574844 17 C 5.491902 3.694710 4.702142 12.207956 2.546485 18 C 1.376248 5.983502 7.751190 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212602 3.864356 20 C 6.826895 4.719138 5.237667 13.560919 3.841579 21 C 6.050143 2.196917 1.323096 12.277706 3.593239 22 C 2.313746 6.462277 7.934661 7.770162 4.805990 23 C 7.388677 5.366280 5.446553 14.482744 4.329510 24 C 2.452232 6.701658 8.602777 5.392137 5.542895 25 C 6.395505 1.322853 1.352428 11.736296 4.116249 26 C 3.741236 7.872412 9.663701 4.830544 6.827985 27 C 2.827723 6.519334 8.600092 4.831874 5.607095 28 C 4.875227 8.733947 10.593228 3.508965 7.927542 29 C 4.212376 7.531729 9.628885 3.510028 6.899303 30 C 5.068370 8.585694 10.581482 2.591095 7.963283 31 C 6.462915 9.718747 11.720771 1.162525 9.281023 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960807 2.729208 4.163567 9.448669 2.159093 34 H 4.056039 3.300537 3.916810 11.104329 2.193421 35 H 2.787444 5.284391 7.157585 9.302815 2.826532 36 H 4.057029 5.498809 6.957192 11.052077 2.764092 37 H 3.253379 6.381019 7.967712 10.130453 3.498705 38 H 3.781095 1.923716 4.052784 9.710376 1.932044 39 H 5.263832 3.546747 4.945092 11.505358 2.707553 40 H 7.578888 6.048421 5.746324 15.052525 4.727222 41 H 7.568759 5.297088 5.826753 13.970371 4.711690 42 H 6.400983 3.226019 2.151955 12.884544 4.001869 43 H 3.357589 7.319364 8.675439 7.741403 5.824767 44 H 7.099274 2.102362 2.149127 11.899187 4.950428 45 H 4.104647 8.275022 9.908408 5.631970 7.117397 46 H 2.446318 5.786341 7.946981 5.651977 4.828376 47 H 5.842011 9.678486 11.461780 3.490787 8.905500 48 H 4.841936 7.678445 9.835787 3.492843 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565994 7.039516 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698392 8.332606 6.601817 4.727230 27 C 5.216369 5.823904 7.054960 5.366522 4.118810 28 C 7.357298 7.827942 9.436252 7.675441 5.974248 29 C 6.578294 7.091319 8.324561 6.637835 5.503837 30 C 7.539263 8.004414 9.437792 7.695820 6.303773 31 C 8.913465 9.327050 10.736867 9.001211 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615287 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352985 6.869382 8.599113 6.911007 4.857617 46 H 4.562621 5.229525 6.210444 4.602970 3.710317 47 H 8.297153 8.727917 10.419694 8.651798 6.871306 48 H 7.041766 7.527645 8.575419 6.965476 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287123 6.820669 4.493861 4.968100 22 C 6.653918 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791933 1.469603 9.262375 9.160180 25 C 4.871493 4.318855 7.248287 5.537533 5.044199 26 C 9.122904 9.148625 2.509623 10.487862 10.513872 27 C 8.113222 7.573742 2.480287 9.413069 8.944090 28 C 10.318469 10.142677 3.778293 11.675638 11.520576 29 C 9.433833 8.741770 3.759709 10.716430 10.101461 30 C 10.463309 9.965838 4.270439 11.784954 11.338934 31 C 11.808579 11.183248 5.698989 13.115598 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466217 5.743501 34 H 2.891718 4.126244 4.777539 4.168834 5.120368 35 H 4.553601 3.838183 4.086077 5.572325 4.988968 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665861 4.780480 7.093606 4.351203 5.340941 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757949 4.867453 7.953629 6.318821 5.497746 45 H 9.245017 9.539574 2.743361 10.613043 10.879462 46 H 7.351395 6.614984 2.666938 8.605739 7.973207 47 H 11.249332 11.172310 4.654271 12.615560 12.549181 48 H 9.774628 8.825226 4.627522 11.001998 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816094 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943984 0.000000 26 C 8.863055 3.026007 11.097042 1.402629 9.064724 27 C 7.977584 3.773730 9.755369 1.402182 7.751310 28 C 9.901526 4.408750 12.200889 2.424060 9.890158 29 C 9.114536 4.955438 10.989121 2.424701 8.696932 30 C 10.019972 5.215676 12.157198 2.801044 9.726766 31 C 11.246974 6.620589 13.427235 4.229613 10.804068 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646951 3.869983 34 H 2.644976 4.592448 5.110263 6.042222 4.134002 35 H 6.390869 4.862538 5.727412 4.886717 6.512241 36 H 6.128959 5.779472 4.315680 6.388859 6.559180 37 H 6.991044 4.636390 5.931115 5.351709 7.578699 38 H 3.677386 5.656739 5.119683 5.614995 3.141403 39 H 4.677423 7.270706 3.372761 7.413557 4.267017 40 H 5.003099 8.507867 2.161972 9.978243 6.284227 41 H 5.755405 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131899 8.204515 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461789 44 H 3.134150 8.477143 6.176377 8.508762 1.081417 45 H 9.016648 2.729468 11.340675 2.164275 9.445079 46 H 7.369819 4.037324 8.850014 2.145964 7.037031 47 H 10.756263 5.069346 13.191307 3.407429 10.805197 48 H 9.440302 5.897362 11.142510 3.408302 8.796360 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724747 4.959245 6.826989 6.196985 7.035139 34 H 7.067281 6.504696 8.287830 7.812298 8.621895 35 H 6.224130 4.673023 7.163237 5.859143 7.011346 36 H 7.682961 6.353536 8.740558 7.592820 8.705899 37 H 6.511203 5.540299 7.606918 6.790545 7.733312 38 H 6.937309 5.272646 7.792677 6.348984 7.540687 39 H 8.799836 7.016083 9.685938 8.091635 9.375340 40 H 11.144920 10.237295 12.381626 11.568080 12.580704 41 H 11.211657 9.485828 12.145385 10.565205 11.855810 42 H 9.183124 8.526885 10.302023 9.719803 10.551038 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628686 8.166201 10.342542 8.990606 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352653 3.259402 0.000000 34 H 9.983722 2.602147 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738210 0.000000 36 H 9.984342 2.498500 4.713485 4.524661 1.776397 37 H 9.041613 2.475765 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530558 40 H 13.938090 4.492687 6.144220 4.648776 6.444190 41 H 13.000190 5.796712 6.597035 6.121140 5.549540 42 H 11.824332 4.890381 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654730 5.372547 5.919678 44 H 11.034036 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914359 7.076212 6.693341 46 H 4.596625 5.569429 4.485405 6.007404 3.808834 47 H 2.673788 8.950451 7.708648 9.122321 8.185001 48 H 2.674431 8.045499 6.697133 8.343834 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942850 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507442 5.345863 4.639838 43 H 6.815960 5.598576 6.650145 8.331179 9.347675 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997232 6.729820 7.455335 9.302931 11.181110 46 H 5.517886 4.921032 4.374419 6.001139 9.482340 47 H 9.728434 8.524083 8.818574 10.742200 13.283602 48 H 7.835696 7.198995 6.444923 8.069142 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649129 9.214087 2.256006 10.091580 0.000000 46 H 8.468153 7.982815 4.790295 7.426895 4.295988 47 H 13.195833 11.109468 4.703400 11.264604 2.453586 48 H 10.510202 10.134650 6.341531 8.971595 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335584840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2227 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3551 3033. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000572 -0.000002749 -0.000001881 2 9 0.000000405 -0.000001996 -0.000000358 3 9 -0.000000243 0.000001270 0.000000406 4 8 -0.000000280 0.000001298 0.000000565 5 7 0.000000198 -0.000000906 0.000002607 6 7 0.000000129 -0.000000221 -0.000001280 7 7 -0.000000227 0.000000339 0.000003451 8 7 0.000000017 -0.000000829 0.000004726 9 7 -0.000000355 0.000002069 -0.000000729 10 6 0.000000018 0.000000089 0.000000192 11 6 0.000000122 -0.000000334 -0.000001376 12 6 0.000000172 -0.000001132 0.000001265 13 6 -0.000000061 0.000000385 0.000000239 14 6 -0.000000104 0.000000940 -0.000002423 15 6 0.000000210 -0.000000944 -0.000001497 16 6 0.000000122 -0.000000676 0.000000055 17 6 -0.000000398 0.000001750 0.000000510 18 6 0.000000288 -0.000001054 -0.000001533 19 6 0.000000068 -0.000000392 0.000000021 20 6 -0.000000424 0.000002065 0.000000632 21 6 0.000000192 -0.000001601 0.000003591 22 6 0.000000574 -0.000002448 -0.000001849 23 6 -0.000000223 0.000000991 0.000000308 24 6 0.000000097 -0.000000413 -0.000001359 25 6 -0.000000196 0.000000210 0.000004693 26 6 0.000000221 -0.000001198 -0.000001639 27 6 -0.000000162 0.000001002 -0.000000842 28 6 0.000000173 -0.000000574 -0.000001407 29 6 -0.000000372 0.000001656 -0.000000759 30 6 -0.000000153 0.000000874 -0.000001026 31 6 -0.000000261 0.000001528 -0.000000853 32 1 0.000000277 -0.000001170 -0.000001730 33 1 0.000000202 -0.000001289 0.000001269 34 1 0.000000394 -0.000002171 0.000000919 35 1 -0.000000283 0.000001787 -0.000002123 36 1 -0.000000202 0.000001373 -0.000002389 37 1 -0.000000010 0.000000618 -0.000003538 38 1 -0.000000315 0.000001339 0.000001632 39 1 -0.000000527 0.000002573 0.000000768 40 1 0.000000247 -0.000001235 -0.000000185 41 1 -0.000000641 0.000003131 0.000000875 42 1 0.000000385 -0.000002614 0.000003302 43 1 0.000000718 -0.000003336 -0.000001981 44 1 -0.000000387 0.000001067 0.000005470 45 1 0.000000526 -0.000002298 -0.000001969 46 1 -0.000000277 0.000001622 -0.000000691 47 1 0.000000297 -0.000001169 -0.000001676 48 1 -0.000000521 0.000002773 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001491 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 0.000000021 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= 1.09D-11 DEPred=-2.89D-11 R=-3.78D-01 Trust test=-3.78D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00207 0.00286 0.00367 0.00525 Eigenvalues --- 0.00559 0.00987 0.01250 0.01467 0.01513 Eigenvalues --- 0.01809 0.01910 0.01962 0.02065 0.02074 Eigenvalues --- 0.02135 0.02143 0.02158 0.02175 0.02186 Eigenvalues --- 0.02187 0.02206 0.02212 0.02222 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02303 0.02474 Eigenvalues --- 0.02519 0.02520 0.02919 0.03875 0.04279 Eigenvalues --- 0.04818 0.04951 0.05520 0.05615 0.05699 Eigenvalues --- 0.05839 0.05885 0.06470 0.06705 0.06971 Eigenvalues --- 0.07464 0.08036 0.08597 0.09329 0.12247 Eigenvalues --- 0.14283 0.14676 0.15778 0.15964 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16009 Eigenvalues --- 0.16063 0.16069 0.16145 0.16923 0.17385 Eigenvalues --- 0.17787 0.18883 0.20121 0.21983 0.22280 Eigenvalues --- 0.22715 0.22888 0.23460 0.23801 0.24206 Eigenvalues --- 0.24302 0.24687 0.24900 0.24964 0.25015 Eigenvalues --- 0.25098 0.25657 0.25876 0.26587 0.27394 Eigenvalues --- 0.27834 0.28812 0.29299 0.30342 0.30967 Eigenvalues --- 0.32303 0.33035 0.33844 0.34450 0.34495 Eigenvalues --- 0.34519 0.34558 0.34819 0.35029 0.35214 Eigenvalues --- 0.35400 0.35418 0.35451 0.35476 0.35542 Eigenvalues --- 0.35553 0.35630 0.35776 0.35917 0.36042 Eigenvalues --- 0.36393 0.41170 0.41794 0.42463 0.42780 Eigenvalues --- 0.42963 0.44781 0.45119 0.45827 0.46339 Eigenvalues --- 0.46757 0.47120 0.47608 0.47659 0.47849 Eigenvalues --- 0.48785 0.49123 0.49778 0.50367 0.52198 Eigenvalues --- 0.53416 0.54236 0.56407 0.57116 0.61406 Eigenvalues --- 0.64541 0.66595 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.06978556D-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: 0.73523 0.26477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.435022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704283 2.570922 2 9 0 -3.564820 -1.109978 1.739314 3 9 0 -6.999551 -1.094727 -1.432813 4 8 0 -0.861947 0.278060 -1.256852 5 7 0 -2.124833 2.034349 0.723230 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821422 2.733845 -0.390128 8 7 0 -3.503556 3.733394 0.726714 9 7 0 8.642971 0.946360 -1.673443 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886020 -1.565478 0.263596 12 6 0 -1.425657 0.802115 1.021569 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517111 -0.931028 15 6 0 0.477277 -1.386078 0.874179 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250990 -1.770247 18 6 0 2.648435 -0.970088 1.060241 19 6 0 -5.297761 -1.109806 0.177562 20 6 0 -4.837586 -0.460828 -2.112654 21 6 0 -3.129640 2.640728 1.372353 22 6 0 2.400715 -1.306945 2.367877 23 6 0 -5.712831 -0.887142 -1.126574 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678049 3.740844 -0.344522 26 6 0 5.121889 -0.592247 1.253813 27 6 0 4.010134 -0.145497 -0.841772 28 6 0 6.330833 -0.203718 0.702305 29 6 0 5.214308 0.244677 -1.404725 30 6 0 6.383947 0.218553 -0.633788 31 6 0 7.629337 0.619726 -1.207265 32 1 0 -1.530003 -2.010454 1.028558 33 1 0 -0.367220 1.031183 1.170261 34 1 0 -1.840321 0.404094 1.947701 35 1 0 -0.145412 -2.104236 -1.697322 36 1 0 -1.793420 -2.677839 -1.364706 37 1 0 -0.405319 -3.484083 -0.612452 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797719 0.074426 -2.524081 40 1 0 -5.986096 -1.444428 0.944388 41 1 0 -5.196001 -0.299728 -3.123038 42 1 0 -3.543981 2.261829 2.296355 43 1 0 3.083540 -1.339302 3.204855 44 1 0 -2.698148 4.503505 -1.110946 45 1 0 5.101930 -0.923735 2.286717 46 1 0 3.099311 -0.127526 -1.429610 47 1 0 7.236913 -0.227468 1.298210 48 1 0 5.255664 0.571101 -2.438481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329912 8.709044 3.119501 4.804410 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145111 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841558 15.776959 9.537486 11.084826 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019897 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650159 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127950 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123664 5.183634 6.606412 25 C 7.063500 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715656 12.425770 6.547302 7.726286 27 C 4.971126 8.060530 11.066324 4.908040 6.696176 28 C 6.074675 9.991028 13.529663 7.470374 8.746866 29 C 6.288426 9.423012 12.287113 6.078145 7.848191 30 C 6.761767 10.313805 13.471495 7.272877 8.805564 31 C 8.186359 11.703989 14.730736 8.498300 10.043495 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269601 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933131 2.526415 5.187009 36 H 4.785421 3.902689 5.441937 3.101067 5.164690 37 H 3.825405 4.598872 7.061581 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417574 6.092136 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683347 44 H 7.998422 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686017 12.661358 7.040527 7.963721 46 H 4.900507 7.444322 10.145073 3.985713 6.049802 47 H 6.774614 10.846697 14.521967 8.507375 9.648248 48 H 7.112147 9.903582 12.408733 6.237570 8.161449 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693246 12.691195 0.000000 10 C 3.226061 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424066 1.545775 13 C 4.665947 3.410363 4.382625 11.816237 1.533407 14 C 3.019356 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916638 2.574844 17 C 5.491901 3.694711 4.702141 12.207955 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213527 5.193970 14.212602 3.864356 20 C 6.826894 4.719139 5.237666 13.560918 3.841579 21 C 6.050144 2.196917 1.323096 12.277709 3.593238 22 C 2.313746 6.462276 7.934662 7.770162 4.805990 23 C 7.388677 5.366280 5.446552 14.482743 4.329510 24 C 2.452232 6.701659 8.602779 5.392137 5.542895 25 C 6.395505 1.322852 1.352428 11.736297 4.116249 26 C 3.741236 7.872419 9.663710 4.830544 6.827987 27 C 2.827724 6.519327 8.600086 4.831875 5.607093 28 C 4.875227 8.733953 10.593236 3.508965 7.927544 29 C 4.212376 7.531723 9.628880 3.510028 6.899301 30 C 5.068370 8.585694 10.581484 2.591095 7.963283 31 C 6.462915 9.718747 11.720773 1.162525 9.281023 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448671 2.159093 34 H 4.056041 3.300537 3.916810 11.104330 2.193421 35 H 2.787444 5.284391 7.157584 9.302815 2.826532 36 H 4.057029 5.498809 6.957191 11.052077 2.764092 37 H 3.253379 6.381019 7.967711 10.130453 3.498705 38 H 3.781095 1.923716 4.052784 9.710375 1.932044 39 H 5.263831 3.546748 4.945090 11.505357 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568758 5.297089 5.826751 13.970369 4.711690 42 H 6.400985 3.226019 2.151955 12.884547 4.001868 43 H 3.357589 7.319363 8.675440 7.741403 5.824767 44 H 7.099274 2.102362 2.149127 11.899188 4.950428 45 H 4.104646 8.275034 9.908423 5.631971 7.117400 46 H 2.446319 5.786327 7.946968 5.651977 4.828371 47 H 5.842011 9.678496 11.461793 3.490787 8.905503 48 H 4.841937 7.678434 9.835776 3.492843 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565995 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698398 8.332607 6.601814 4.727230 27 C 5.216369 5.823901 7.054958 5.366525 4.118811 28 C 7.357298 7.827947 9.436253 7.675438 5.974247 29 C 6.578295 7.091316 8.324559 6.637837 5.503837 30 C 7.539263 8.004415 9.437792 7.695820 6.303773 31 C 8.913465 9.327051 10.736867 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352984 6.869392 8.599115 6.911001 4.857616 46 H 4.562622 5.229517 6.210440 4.602977 3.710318 47 H 8.297152 8.727925 10.419696 8.651793 6.871306 48 H 7.041767 7.527640 8.575416 6.965480 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820671 4.493860 4.968098 22 C 6.653919 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318854 7.248287 5.537533 5.044199 26 C 9.122906 9.148626 2.509623 10.487864 10.513872 27 C 8.113221 7.573740 2.480287 9.413067 8.944088 28 C 10.318471 10.142677 3.778293 11.675639 11.520576 29 C 9.433831 8.741768 3.759709 10.716429 10.101458 30 C 10.463310 9.965837 4.270439 11.784954 11.338933 31 C 11.808579 11.183247 5.698989 13.115598 12.546374 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620961 5.466217 5.743501 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356483 2.997682 5.341054 4.137357 3.839467 37 H 4.534306 4.626661 4.294588 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780478 7.093608 4.351201 5.340939 43 H 7.572335 8.327944 2.219235 8.914223 9.580806 44 H 5.757950 4.867453 7.953629 6.318821 5.497746 45 H 9.245020 9.539576 2.743361 10.613045 10.879463 46 H 7.351392 6.614980 2.666938 8.605737 7.973203 47 H 11.249334 11.172311 4.654271 12.615563 12.549182 48 H 9.774625 8.825223 4.627522 11.001996 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816096 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943985 0.000000 26 C 8.863064 3.026007 11.097043 1.402629 9.064733 27 C 7.977579 3.773730 9.755367 1.402182 7.751302 28 C 9.901535 4.408750 12.200890 2.424060 9.890165 29 C 9.114531 4.955438 10.989119 2.424701 8.696925 30 C 10.019974 5.215676 12.157197 2.801043 9.726767 31 C 11.246976 6.620589 13.427234 4.229613 10.804069 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646953 3.869983 34 H 2.644977 4.592449 5.110263 6.042224 4.134003 35 H 6.390869 4.862538 5.727410 4.886717 6.512241 36 H 6.128958 5.779472 4.315679 6.388859 6.559180 37 H 6.991044 4.636390 5.931114 5.351708 7.578698 38 H 3.677386 5.656738 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267016 40 H 5.003099 8.507868 2.161972 9.978244 6.284227 41 H 5.755403 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934023 5.131897 8.204518 3.148262 43 H 7.602783 1.080661 9.815389 2.947048 8.461788 44 H 3.134150 8.477143 6.176377 8.508763 1.081417 45 H 9.016662 2.729469 11.340677 2.164275 9.445093 46 H 7.369807 4.037323 8.850011 2.145964 7.037016 47 H 10.756275 5.069346 13.191308 3.407429 10.805209 48 H 9.440293 5.897362 11.142507 3.408302 8.796348 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724754 4.959241 6.826996 6.196982 7.035141 34 H 7.067287 6.504693 8.287835 7.812296 8.621897 35 H 6.224127 4.673027 7.163234 5.859146 7.011346 36 H 7.682957 6.353539 8.740555 7.592823 8.705898 37 H 6.511197 5.540304 7.606913 6.790549 7.733311 38 H 6.937312 5.272640 7.792680 6.348979 7.540686 39 H 8.799836 7.016080 9.685938 8.091632 9.375339 40 H 11.144922 10.237294 12.381628 11.568079 12.580704 41 H 11.211657 9.485825 12.145385 10.565203 11.855808 42 H 9.183133 8.526881 10.302032 9.719800 10.551041 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628694 8.166193 10.342549 8.990599 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352655 3.259402 0.000000 34 H 9.983724 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524661 1.776397 37 H 9.041612 2.475765 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309880 4.524475 4.584989 3.530557 40 H 13.938090 4.492687 6.144220 4.648776 6.444189 41 H 13.000188 5.796712 6.597035 6.121140 5.549538 42 H 11.824335 4.890380 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654730 5.372548 5.919678 44 H 11.034037 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837138 5.914370 7.076222 6.693335 46 H 4.596625 5.569431 4.485395 6.007397 3.808842 47 H 2.673788 8.950450 7.708657 9.122329 8.184997 48 H 2.674431 8.045500 6.697127 8.343830 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345862 4.639836 43 H 6.815960 5.598576 6.650144 8.331178 9.347676 44 H 7.242556 8.325090 3.665313 4.650119 7.100205 45 H 7.997226 6.729811 7.455340 9.302932 11.181113 46 H 5.517892 4.921042 4.374409 6.001134 9.482337 47 H 9.728430 8.524076 8.818579 10.742201 13.283604 48 H 7.835700 7.199002 6.444915 8.069138 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649129 9.214102 2.256008 10.091594 0.000000 46 H 8.468150 7.982804 4.790294 7.426879 4.295988 47 H 13.195833 11.109481 4.703400 11.264616 2.453586 48 H 10.510199 10.134643 6.341530 8.971581 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335706081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000519 -0.000002769 -0.000001855 2 9 0.000000403 -0.000001996 -0.000000377 3 9 -0.000000200 0.000001278 0.000000424 4 8 -0.000000299 0.000001303 0.000000560 5 7 0.000000382 -0.000000925 0.000002397 6 7 0.000000215 -0.000000230 -0.000001202 7 7 -0.000000330 0.000000346 0.000003553 8 7 -0.000000006 -0.000000674 0.000004628 9 7 -0.000000328 0.000002076 -0.000000741 10 6 0.000000091 0.000000122 0.000000187 11 6 0.000000148 -0.000000347 -0.000001359 12 6 0.000000139 -0.000001083 0.000001286 13 6 -0.000000014 0.000000396 0.000000222 14 6 -0.000000095 0.000000932 -0.000002426 15 6 0.000000191 -0.000000934 -0.000001517 16 6 0.000000107 -0.000000712 0.000000183 17 6 -0.000000467 0.000001758 0.000000418 18 6 0.000000341 -0.000001002 -0.000001602 19 6 0.000000044 -0.000000395 0.000000010 20 6 -0.000000418 0.000002061 0.000000662 21 6 0.000000166 -0.000001634 0.000003639 22 6 0.000000622 -0.000002427 -0.000001952 23 6 -0.000000253 0.000001001 0.000000235 24 6 0.000000056 -0.000000416 -0.000001382 25 6 -0.000000151 0.000000108 0.000004732 26 6 0.000000038 -0.000001193 -0.000001681 27 6 -0.000000170 0.000000929 -0.000000696 28 6 0.000000176 -0.000000611 -0.000001198 29 6 -0.000000582 0.000001616 -0.000000856 30 6 -0.000000197 0.000000869 -0.000001040 31 6 -0.000000081 0.000001584 -0.000000929 32 1 0.000000260 -0.000001172 -0.000001727 33 1 0.000000189 -0.000001300 0.000001265 34 1 0.000000387 -0.000002187 0.000000931 35 1 -0.000000281 0.000001792 -0.000002124 36 1 -0.000000214 0.000001373 -0.000002394 37 1 -0.000000013 0.000000622 -0.000003536 38 1 -0.000000317 0.000001321 0.000001643 39 1 -0.000000517 0.000002575 0.000000778 40 1 0.000000246 -0.000001238 -0.000000178 41 1 -0.000000633 0.000003131 0.000000893 42 1 0.000000350 -0.000002641 0.000003378 43 1 0.000000715 -0.000003343 -0.000001969 44 1 -0.000000393 0.000001064 0.000005483 45 1 0.000000547 -0.000002257 -0.000001968 46 1 -0.000000226 0.000001600 -0.000000698 47 1 0.000000340 -0.000001128 -0.000001665 48 1 -0.000000481 0.000002755 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001491 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 0.000000054 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= 4.77D-11 DEPred=-2.44D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00082 0.00177 0.00280 0.00362 0.00531 Eigenvalues --- 0.00567 0.00989 0.01245 0.01472 0.01514 Eigenvalues --- 0.01808 0.01912 0.01971 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02166 0.02176 0.02185 Eigenvalues --- 0.02187 0.02207 0.02212 0.02224 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02301 0.02476 Eigenvalues --- 0.02520 0.02529 0.02921 0.03887 0.04257 Eigenvalues --- 0.04848 0.04962 0.05526 0.05619 0.05698 Eigenvalues --- 0.05827 0.05902 0.06537 0.06719 0.06968 Eigenvalues --- 0.07453 0.08137 0.08592 0.09347 0.12393 Eigenvalues --- 0.14684 0.14762 0.15775 0.15964 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16064 0.16085 0.16195 0.16986 0.17389 Eigenvalues --- 0.17816 0.18903 0.20085 0.21990 0.22264 Eigenvalues --- 0.22750 0.22887 0.23497 0.23897 0.24168 Eigenvalues --- 0.24302 0.24687 0.24868 0.24951 0.25010 Eigenvalues --- 0.25184 0.25662 0.25884 0.26609 0.27466 Eigenvalues --- 0.27894 0.28863 0.29264 0.30363 0.30882 Eigenvalues --- 0.32259 0.33052 0.33727 0.34450 0.34492 Eigenvalues --- 0.34523 0.34541 0.34811 0.35041 0.35301 Eigenvalues --- 0.35401 0.35424 0.35465 0.35502 0.35539 Eigenvalues --- 0.35556 0.35640 0.35727 0.35876 0.36046 Eigenvalues --- 0.36284 0.41097 0.41856 0.42494 0.42859 Eigenvalues --- 0.42983 0.44830 0.45110 0.45832 0.46303 Eigenvalues --- 0.46762 0.47354 0.47628 0.47696 0.47965 Eigenvalues --- 0.48806 0.49035 0.49720 0.50245 0.52539 Eigenvalues --- 0.53430 0.54223 0.56580 0.57179 0.61653 Eigenvalues --- 0.64657 0.66594 1.26974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.49670425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33418 0.66582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 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-0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01130 -0.00000 -0.00000 0.00000 -0.00000 0.01130 D103 0.00404 0.00000 -0.00000 0.00000 -0.00000 0.00404 D104 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.847781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704290 2.570920 2 9 0 -3.564819 -1.109979 1.739314 3 9 0 -6.999553 -1.094723 -1.432809 4 8 0 -0.861948 0.278059 -1.256854 5 7 0 -2.124829 2.034348 0.723229 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821419 2.733843 -0.390130 8 7 0 -3.503550 3.733396 0.726714 9 7 0 8.642969 0.946367 -1.673440 10 6 0 -1.552119 -0.212996 -0.137303 11 6 0 -0.886021 -1.565480 0.263594 12 6 0 -1.425655 0.802113 1.021568 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803087 -2.517112 -0.931031 15 6 0 0.477277 -1.386081 0.874177 16 6 0 -3.962272 -0.887626 0.467561 17 6 0 -3.505741 -0.250989 -1.770246 18 6 0 2.648434 -0.970090 1.060240 19 6 0 -5.297762 -1.109804 0.177565 20 6 0 -4.837588 -0.460826 -2.112652 21 6 0 -3.129635 2.640729 1.372353 22 6 0 2.400714 -1.306951 2.367875 23 6 0 -5.712833 -0.887140 -1.126571 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678044 3.740845 -0.344522 26 6 0 5.121886 -0.592239 1.253816 27 6 0 4.010134 -0.145503 -0.841773 28 6 0 6.330830 -0.203708 0.702308 29 6 0 5.214308 0.244673 -1.404726 30 6 0 6.383946 0.218556 -0.633786 31 6 0 7.629336 0.619732 -1.207263 32 1 0 -1.530004 -2.010456 1.028555 33 1 0 -0.367217 1.031180 1.170259 34 1 0 -1.840319 0.404093 1.947700 35 1 0 -0.145412 -2.104237 -1.697324 36 1 0 -1.793422 -2.677839 -1.364709 37 1 0 -0.405321 -3.484085 -0.612455 38 1 0 -1.056707 1.232899 -1.319143 39 1 0 -2.797721 0.074426 -2.524080 40 1 0 -5.986096 -1.444426 0.944391 41 1 0 -5.196005 -0.299726 -3.123035 42 1 0 -3.543975 2.261831 2.296356 43 1 0 3.083539 -1.339310 3.204853 44 1 0 -2.698143 4.503505 -1.110947 45 1 0 5.101926 -0.923721 2.286722 46 1 0 3.099313 -0.127538 -1.429614 47 1 0 7.236908 -0.227452 1.298216 48 1 0 5.255665 0.571092 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601773 4.267223 6.291716 0.000000 5 N 5.064539 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329911 8.709045 3.119502 4.804407 7 N 5.922098 4.727467 6.523663 2.775369 1.349415 8 N 7.145113 4.948474 6.340057 4.780373 2.188069 9 N 9.346512 12.841555 15.776960 9.537485 11.084819 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662121 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091202 6.377395 2.814712 5.019897 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965666 4.387435 5.650157 19 C 6.530190 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793660 6.066202 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127951 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123665 5.183634 6.606408 25 C 7.063502 5.353432 6.575905 4.015152 2.087647 26 C 4.700494 8.715653 12.425769 6.547301 7.726278 27 C 4.971126 8.060529 11.066325 4.908042 6.696175 28 C 6.074675 9.991025 13.529662 7.470373 8.746857 29 C 6.288426 9.423011 12.287114 6.078146 7.848189 30 C 6.761767 10.313803 13.471495 7.272876 8.805558 31 C 8.186359 11.703987 14.730737 8.498299 10.043489 32 H 2.768739 2.335917 6.067359 3.302529 4.099693 33 H 3.269604 3.890121 7.435274 2.588982 2.072530 34 H 3.396706 2.304286 6.347597 3.352949 2.058642 35 H 4.379225 4.948876 6.933133 2.526414 5.187009 36 H 4.785420 3.902691 5.441939 3.101065 5.164690 37 H 3.825404 4.598873 7.061582 3.844149 5.932442 38 H 5.198057 4.597158 6.383429 0.976490 2.440182 39 H 6.457647 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850989 3.417577 6.092138 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171676 6.683347 44 H 7.998424 6.355023 7.067240 4.609479 3.128838 45 H 4.431603 8.686013 12.661357 7.040525 7.963710 46 H 4.900507 7.444323 10.145075 3.985717 6.049806 47 H 6.774614 10.846692 14.521966 8.507373 9.648238 48 H 7.112147 9.903582 12.408735 6.237572 8.161449 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956617 2.253000 0.000000 9 N 7.607158 10.693240 12.691186 0.000000 10 C 3.226061 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577096 2.425098 3.605136 10.424062 1.545775 13 C 4.665946 3.410363 4.382626 11.816237 1.533408 14 C 3.019357 5.376068 7.007815 10.088351 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293474 4.650960 12.916637 2.574844 17 C 5.491902 3.694711 4.702142 12.207956 2.546485 18 C 1.376248 5.983501 7.751189 6.861506 4.433052 19 C 6.846423 5.213527 5.193973 14.212601 3.864356 20 C 6.826895 4.719139 5.237667 13.560919 3.841579 21 C 6.050142 2.196917 1.323096 12.277700 3.593239 22 C 2.313746 6.462277 7.934661 7.770162 4.805991 23 C 7.388677 5.366281 5.446554 14.482744 4.329510 24 C 2.452232 6.701655 8.602774 5.392138 5.542894 25 C 6.395503 1.322852 1.352428 11.736289 4.116249 26 C 3.741236 7.872411 9.663700 4.830544 6.827985 27 C 2.827723 6.519327 8.600085 4.831875 5.607093 28 C 4.875227 8.733945 10.593225 3.508965 7.927542 29 C 4.212376 7.531721 9.628877 3.510029 6.899301 30 C 5.068370 8.585688 10.581476 2.591095 7.963282 31 C 6.462915 9.718741 11.720764 1.162525 9.281021 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960805 2.729208 4.163567 9.448665 2.159093 34 H 4.056039 3.300537 3.916810 11.104326 2.193421 35 H 2.787445 5.284390 7.157584 9.302817 2.826532 36 H 4.057029 5.498808 6.957192 11.052078 2.764092 37 H 3.253381 6.381018 7.967712 10.130456 3.498705 38 H 3.781094 1.923716 4.052784 9.710373 1.932044 39 H 5.263832 3.546747 4.945091 11.505358 2.707553 40 H 7.578887 6.048423 5.746326 15.052524 4.727222 41 H 7.568759 5.297088 5.826753 13.970371 4.711690 42 H 6.400982 3.226019 2.151956 12.884539 4.001869 43 H 3.357589 7.319364 8.675440 7.741403 5.824767 44 H 7.099271 2.102362 2.149127 11.899179 4.950428 45 H 4.104647 8.275024 9.908410 5.631971 7.117397 46 H 2.446318 5.786331 7.946972 5.651978 4.828373 47 H 5.842011 9.678485 11.461779 3.490787 8.905500 48 H 4.841936 7.678435 9.835776 3.492843 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671717 4.443017 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531227 3.605673 6.109152 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565992 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212113 6.559076 6.142202 26 C 6.166254 6.698391 8.332606 6.601817 4.727230 27 C 5.216369 5.823900 7.054959 5.366525 4.118810 28 C 7.357298 7.827941 9.436251 7.675441 5.974247 29 C 6.578294 7.091314 8.324559 6.637837 5.503837 30 C 7.539263 8.004411 9.437791 7.695822 6.303773 31 C 8.913465 9.327047 10.736867 9.001213 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761543 1.089995 2.830885 4.230412 3.119043 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729444 3.778563 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615287 6.464017 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083813 2.871087 3.914102 6.384888 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009816 7.274110 6.979343 45 H 6.352985 6.869384 8.599113 6.911006 4.857617 46 H 4.562621 5.229519 6.210443 4.602974 3.710317 47 H 8.297153 8.727917 10.419694 8.651798 6.871306 48 H 7.041766 7.527640 8.575417 6.965479 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287123 6.820668 4.493862 4.968099 22 C 6.653918 7.288712 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791933 1.469603 9.262374 9.160180 25 C 4.871494 4.318855 7.248285 5.537535 5.044199 26 C 9.122904 9.148625 2.509623 10.487862 10.513872 27 C 8.113221 7.573742 2.480287 9.413068 8.944090 28 C 10.318469 10.142677 3.778293 11.675638 11.520576 29 C 9.433831 8.741769 3.759709 10.716429 10.101460 30 C 10.463308 9.965837 4.270439 11.784953 11.338934 31 C 11.808578 11.183248 5.698989 13.115597 12.546375 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135216 4.487857 3.620958 5.466216 5.743501 34 H 2.891718 4.126244 4.777539 4.168833 5.120368 35 H 4.553602 3.838184 4.086077 5.572325 4.988969 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665862 4.780479 7.093605 4.351203 5.340941 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757951 4.867453 7.953627 6.318823 5.497746 45 H 9.245017 9.539575 2.743361 10.613043 10.879463 46 H 7.351393 6.614983 2.666938 8.605738 7.973206 47 H 11.249331 11.172311 4.654271 12.615560 12.549181 48 H 9.774626 8.825225 4.627522 11.001997 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036209 8.844040 0.000000 24 C 7.816091 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589256 7.943981 0.000000 26 C 8.863054 3.026007 11.097042 1.402629 9.064723 27 C 7.977578 3.773730 9.755368 1.402182 7.751302 28 C 9.901524 4.408749 12.200889 2.424060 9.890155 29 C 9.114529 4.955438 10.989120 2.424701 8.696923 30 C 10.019967 5.215676 12.157197 2.801044 9.726760 31 C 11.246968 6.620589 13.427234 4.229613 10.804061 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646948 3.869983 34 H 2.644977 4.592449 5.110263 6.042221 4.134003 35 H 6.390869 4.862537 5.727413 4.886718 6.512240 36 H 6.128960 5.779472 4.315680 6.388860 6.559180 37 H 6.991045 4.636390 5.931115 5.351711 7.578698 38 H 3.677386 5.656740 5.119683 5.614993 3.141402 39 H 4.677422 7.270706 3.372761 7.413557 4.267016 40 H 5.003101 8.507866 2.161972 9.978242 6.284229 41 H 5.755404 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934022 5.131899 8.204513 3.148262 43 H 7.602782 1.080661 9.815388 2.947048 8.461789 44 H 3.134150 8.477143 6.176378 8.508758 1.081417 45 H 9.016650 2.729468 11.340675 2.164275 9.445081 46 H 7.369811 4.037323 8.850013 2.145964 7.037021 47 H 10.756262 5.069346 13.191307 3.407429 10.805196 48 H 9.440293 5.897362 11.142509 3.408302 8.796349 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072390 7.516130 8.388234 33 H 5.724747 4.959240 6.826988 6.196980 7.035136 34 H 7.067281 6.504692 8.287829 7.812294 8.621893 35 H 6.224130 4.673026 7.163237 5.859146 7.011348 36 H 7.682960 6.353538 8.740558 7.592822 8.705900 37 H 6.511202 5.540303 7.606918 6.790549 7.733314 38 H 6.937309 5.272642 7.792677 6.348979 7.540684 39 H 8.799836 7.016083 9.685938 8.091634 9.375340 40 H 11.144919 10.237294 12.381626 11.568079 12.580703 41 H 11.211657 9.485828 12.145386 10.565205 11.855810 42 H 9.183123 8.526880 10.302022 9.719797 10.551034 43 H 2.918821 4.319599 4.254083 5.319529 5.296676 44 H 9.628684 8.166193 10.342539 8.990597 10.053497 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352650 3.259402 0.000000 34 H 9.983720 2.602147 1.779799 0.000000 35 H 8.252689 3.058808 4.254770 4.738210 0.000000 36 H 9.984344 2.498500 4.713485 4.524661 1.776397 37 H 9.041615 2.475765 4.854600 4.871503 1.774394 38 H 8.708377 4.031755 2.590986 3.460236 3.479937 39 H 10.524015 4.309879 4.524475 4.584989 3.530558 40 H 13.938089 4.492686 6.144220 4.648776 6.444191 41 H 13.000190 5.796711 6.597035 6.121139 5.549540 42 H 11.824327 4.890382 3.588090 2.544641 6.823655 43 H 6.630903 5.145045 4.654730 5.372548 5.919677 44 H 11.034028 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837139 5.914360 7.076214 6.693340 46 H 4.596625 5.569430 4.485398 6.007399 3.808838 47 H 2.673788 8.950451 7.708648 9.122321 8.185001 48 H 2.674431 8.045499 6.697127 8.343830 6.072754 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942850 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507442 5.345862 4.639839 43 H 6.815960 5.598575 6.650145 8.331180 9.347674 44 H 7.242556 8.325090 3.665313 4.650118 7.100206 45 H 7.997231 6.729818 7.455336 9.302932 11.181110 46 H 5.517889 4.921038 4.374414 6.001138 9.482339 47 H 9.728434 8.524083 8.818574 10.742201 13.283601 48 H 7.835699 7.199000 6.444917 8.069141 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472524 7.597205 0.000000 44 H 5.775711 4.165362 9.283990 0.000000 45 H 11.649129 9.214090 2.256007 10.091581 0.000000 46 H 8.468153 7.982807 4.790295 7.426884 4.295988 47 H 13.195833 11.109468 4.703400 11.264603 2.453586 48 H 10.510202 10.134642 6.341531 8.971582 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336109093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 97. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3120 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3529 230. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000650 -0.000002729 -0.000001890 2 9 0.000000404 -0.000002002 -0.000000328 3 9 -0.000000286 0.000001263 0.000000388 4 8 -0.000000267 0.000001268 0.000000586 5 7 -0.000000081 -0.000000795 0.000002864 6 7 0.000000013 -0.000000230 -0.000001405 7 7 -0.000000075 0.000000310 0.000003311 8 7 0.000000042 -0.000001073 0.000004928 9 7 -0.000000418 0.000002043 -0.000000699 10 6 -0.000000069 0.000000038 0.000000186 11 6 0.000000086 -0.000000337 -0.000001403 12 6 0.000000207 -0.000001198 0.000001237 13 6 -0.000000130 0.000000373 0.000000243 14 6 -0.000000116 0.000000946 -0.000002430 15 6 0.000000253 -0.000000925 -0.000001474 16 6 0.000000129 -0.000000625 -0.000000138 17 6 -0.000000301 0.000001740 0.000000659 18 6 0.000000172 -0.000001095 -0.000001455 19 6 0.000000118 -0.000000389 0.000000038 20 6 -0.000000430 0.000002071 0.000000605 21 6 0.000000196 -0.000001584 0.000003565 22 6 0.000000513 -0.000002489 -0.000001698 23 6 -0.000000198 0.000000975 0.000000404 24 6 0.000000172 -0.000000409 -0.000001315 25 6 -0.000000221 0.000000334 0.000004605 26 6 0.000000430 -0.000001171 -0.000001582 27 6 -0.000000159 0.000001054 -0.000001026 28 6 0.000000153 -0.000000519 -0.000001583 29 6 -0.000000144 0.000001670 -0.000000696 30 6 -0.000000116 0.000000871 -0.000001003 31 6 -0.000000389 0.000001491 -0.000000799 32 1 0.000000309 -0.000001169 -0.000001734 33 1 0.000000228 -0.000001273 0.000001277 34 1 0.000000406 -0.000002147 0.000000890 35 1 -0.000000286 0.000001780 -0.000002118 36 1 -0.000000180 0.000001375 -0.000002380 37 1 -0.000000008 0.000000616 -0.000003538 38 1 -0.000000320 0.000001377 0.000001619 39 1 -0.000000535 0.000002578 0.000000755 40 1 0.000000249 -0.000001233 -0.000000198 41 1 -0.000000655 0.000003136 0.000000845 42 1 0.000000452 -0.000002556 0.000003158 43 1 0.000000719 -0.000003336 -0.000001989 44 1 -0.000000379 0.000001079 0.000005452 45 1 0.000000501 -0.000002295 -0.000001963 46 1 -0.000000334 0.000001607 -0.000000703 47 1 0.000000246 -0.000001168 -0.000001682 48 1 -0.000000550 0.000002751 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000030 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= -4.09D-12 DEPred=-3.85D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00187 0.00281 0.00367 0.00526 Eigenvalues --- 0.00562 0.00988 0.01252 0.01460 0.01514 Eigenvalues --- 0.01808 0.01910 0.01965 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02160 0.02175 0.02185 Eigenvalues --- 0.02186 0.02206 0.02212 0.02221 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02302 0.02475 Eigenvalues --- 0.02519 0.02530 0.02918 0.03883 0.04376 Eigenvalues --- 0.04847 0.04951 0.05523 0.05616 0.05698 Eigenvalues --- 0.05845 0.05889 0.06541 0.06714 0.06980 Eigenvalues --- 0.07445 0.08095 0.08594 0.09353 0.12360 Eigenvalues --- 0.14666 0.14714 0.15778 0.15964 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16064 0.16079 0.16174 0.16960 0.17422 Eigenvalues --- 0.17801 0.18883 0.20198 0.21980 0.22265 Eigenvalues --- 0.22757 0.22879 0.23480 0.23846 0.24173 Eigenvalues --- 0.24298 0.24686 0.24896 0.24959 0.25012 Eigenvalues --- 0.25164 0.25667 0.25877 0.26600 0.27442 Eigenvalues --- 0.27879 0.28821 0.29294 0.30354 0.30952 Eigenvalues --- 0.32306 0.33033 0.33807 0.34450 0.34501 Eigenvalues --- 0.34520 0.34554 0.34818 0.35032 0.35254 Eigenvalues --- 0.35399 0.35420 0.35455 0.35488 0.35538 Eigenvalues --- 0.35563 0.35633 0.35818 0.35868 0.36046 Eigenvalues --- 0.36338 0.41074 0.41799 0.42507 0.42866 Eigenvalues --- 0.42994 0.44749 0.45133 0.45816 0.46313 Eigenvalues --- 0.46760 0.47227 0.47626 0.47690 0.47882 Eigenvalues --- 0.48782 0.49121 0.49772 0.50331 0.52532 Eigenvalues --- 0.53455 0.54253 0.56592 0.57139 0.61631 Eigenvalues --- 0.64623 0.66571 1.26920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.81509578D-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: 0.91109 0.08891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 -0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.695504D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704277 2.570923 2 9 0 -3.564821 -1.109982 1.739312 3 9 0 -6.999549 -1.094729 -1.432819 4 8 0 -0.861947 0.278065 -1.256849 5 7 0 -2.124837 2.034349 0.723235 6 7 0 1.547884 -1.024378 0.235683 7 7 0 -1.821425 2.733847 -0.390122 8 7 0 -3.503563 3.733392 0.726719 9 7 0 8.642974 0.946348 -1.673448 10 6 0 -1.552119 -0.212993 -0.137300 11 6 0 -0.886020 -1.565476 0.263596 12 6 0 -1.425659 0.802115 1.021572 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517107 -0.931029 15 6 0 0.477278 -1.386075 0.874179 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505738 -0.250987 -1.770247 18 6 0 2.648436 -0.970085 1.060241 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837584 -0.460826 -2.112656 21 6 0 -3.129646 2.640725 1.372357 22 6 0 2.400715 -1.306940 2.367878 23 6 0 -5.712830 -0.887143 -1.126578 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678054 3.740845 -0.344515 26 6 0 5.121889 -0.592238 1.253815 27 6 0 4.010137 -0.145508 -0.841776 28 6 0 6.330833 -0.203712 0.702305 29 6 0 5.214312 0.244663 -1.404730 30 6 0 6.383950 0.218547 -0.633790 31 6 0 7.629340 0.619717 -1.207269 32 1 0 -1.530002 -2.010453 1.028557 33 1 0 -0.367223 1.031184 1.170265 34 1 0 -1.840324 0.404092 1.947704 35 1 0 -0.145410 -2.104230 -1.697323 36 1 0 -1.793419 -2.677836 -1.364707 37 1 0 -0.405316 -3.484079 -0.612454 38 1 0 -1.056708 1.232906 -1.319137 39 1 0 -2.797717 0.074431 -2.524080 40 1 0 -5.986096 -1.444433 0.944383 41 1 0 -5.195999 -0.299725 -3.123040 42 1 0 -3.543988 2.261823 2.296357 43 1 0 3.083540 -1.339296 3.204856 44 1 0 -2.698154 4.503507 -1.110938 45 1 0 5.101928 -0.923717 2.286721 46 1 0 3.099316 -0.127543 -1.429616 47 1 0 7.236912 -0.227456 1.298213 48 1 0 5.255670 0.571079 -2.438489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804414 7 N 5.922092 4.727467 6.523663 2.775370 1.349415 8 N 7.145108 4.948471 6.340053 4.780373 2.188069 9 N 9.346512 12.841561 15.776959 9.537488 11.084836 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650162 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793657 6.066199 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127948 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123665 5.183635 6.606417 25 C 7.063497 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715658 12.425769 6.547301 7.726286 27 C 4.971126 8.060534 11.066324 4.908044 6.696188 28 C 6.074675 9.991030 13.529662 7.470374 8.746869 29 C 6.288426 9.423016 12.287113 6.078149 7.848204 30 C 6.761767 10.313808 13.471495 7.272878 8.805572 31 C 8.186359 11.703993 14.730736 8.498302 10.043505 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269597 3.890121 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933129 2.526415 5.187009 36 H 4.785422 3.902687 5.441935 3.101068 5.164690 37 H 3.825408 4.598871 7.061580 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850985 3.417573 6.092134 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171672 6.683345 44 H 7.998418 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686018 12.661358 7.040524 7.963716 46 H 4.900507 7.444327 10.145074 3.985720 6.049819 47 H 6.774614 10.846698 14.521967 8.507373 9.648249 48 H 7.112147 9.903587 12.408734 6.237576 8.161466 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693257 12.691209 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424074 1.545775 13 C 4.665947 3.410363 4.382623 11.816239 1.533407 14 C 3.019355 5.376069 7.007814 10.088346 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916641 2.574844 17 C 5.491901 3.694711 4.702140 12.207956 2.546485 18 C 1.376248 5.983504 7.751195 6.861506 4.433053 19 C 6.846424 5.213527 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560918 3.841579 21 C 6.050148 2.196917 1.323096 12.277721 3.593238 22 C 2.313746 6.462275 7.934661 7.770162 4.805990 23 C 7.388677 5.366281 5.446550 14.482744 4.329510 24 C 2.452232 6.701663 8.602785 5.392137 5.542896 25 C 6.395509 1.322852 1.352428 11.736310 4.116249 26 C 3.741236 7.872419 9.663712 4.830544 6.827987 27 C 2.827723 6.519340 8.600100 4.831874 5.607097 28 C 4.875227 8.733955 10.593241 3.508965 7.927545 29 C 4.212376 7.531737 9.628896 3.510028 6.899306 30 C 5.068370 8.585702 10.581495 2.591095 7.963286 31 C 6.462915 9.718757 11.720786 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448680 2.159093 34 H 4.056045 3.300537 3.916810 11.104338 2.193421 35 H 2.787442 5.284392 7.157583 9.302812 2.826532 36 H 4.057027 5.498810 6.957190 11.052073 2.764092 37 H 3.253376 6.381020 7.967711 10.130446 3.498705 38 H 3.781096 1.923717 4.052784 9.710380 1.932044 39 H 5.263831 3.546748 4.945089 11.505357 2.707553 40 H 7.578888 6.048422 5.746322 15.052527 4.727222 41 H 7.568757 5.297089 5.826749 13.970368 4.711690 42 H 6.400989 3.226019 2.151955 12.884560 4.001867 43 H 3.357589 7.319360 8.675439 7.741403 5.824766 44 H 7.099277 2.102362 2.149127 11.899201 4.950428 45 H 4.104647 8.275028 9.908418 5.631970 7.117398 46 H 2.446318 5.786346 7.946988 5.651977 4.828378 47 H 5.842011 9.678495 11.461794 3.490787 8.905503 48 H 4.841937 7.678453 9.835798 3.492842 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698398 8.332607 6.601815 4.727230 27 C 5.216369 5.823911 7.054961 5.366520 4.118810 28 C 7.357298 7.827950 9.436253 7.675438 5.974247 29 C 6.578294 7.091326 8.324562 6.637832 5.503837 30 C 7.539263 8.004422 9.437793 7.695817 6.303773 31 C 8.913465 9.327058 10.736869 9.001208 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352985 6.869389 8.599114 6.911004 4.857617 46 H 4.562621 5.229531 6.210445 4.602969 3.710318 47 H 8.297153 8.727926 10.419696 8.651794 6.871306 48 H 7.041766 7.527653 8.575420 6.965473 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820675 4.493859 4.968097 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871493 4.318854 7.248290 5.537533 5.044198 26 C 9.122907 9.148625 2.509623 10.487864 10.513871 27 C 8.113224 7.573741 2.480287 9.413069 8.944089 28 C 10.318472 10.142676 3.778293 11.675640 11.520576 29 C 9.433834 8.741769 3.759709 10.716431 10.101459 30 C 10.463312 9.965837 4.270439 11.784955 11.338933 31 C 11.808582 11.183248 5.698989 13.115599 12.546374 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743501 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553599 3.838180 4.086076 5.572321 4.988965 36 H 3.356481 2.997682 5.341054 4.137355 3.839467 37 H 4.534305 4.626661 4.294586 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780476 7.093612 4.351199 5.340937 43 H 7.572336 8.327944 2.219235 8.914224 9.580806 44 H 5.757949 4.867452 7.953631 6.318821 5.497745 45 H 9.245020 9.539574 2.743361 10.613045 10.879462 46 H 7.351396 6.614983 2.666938 8.605739 7.973205 47 H 11.249335 11.172310 4.654271 12.615563 12.549181 48 H 9.774629 8.825225 4.627522 11.001999 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816102 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943991 0.000000 26 C 8.863066 3.026007 11.097043 1.402629 9.064733 27 C 7.977592 3.773730 9.755368 1.402182 7.751317 28 C 9.901539 4.408750 12.200890 2.424060 9.890168 29 C 9.114546 4.955438 10.989121 2.424701 8.696941 30 C 10.019984 5.215676 12.157198 2.801044 9.726777 31 C 11.246988 6.620589 13.427235 4.229613 10.804081 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816095 6.126254 4.646958 3.869982 34 H 2.644976 4.592450 5.110264 6.042229 4.134002 35 H 6.390868 4.862539 5.727408 4.886715 6.512241 36 H 6.128957 5.779473 4.315677 6.388857 6.559180 37 H 6.991043 4.636391 5.931113 5.351705 7.578699 38 H 3.677386 5.656736 5.119683 5.614996 3.141403 39 H 4.677420 7.270704 3.372761 7.413556 4.267015 40 H 5.003097 8.507869 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934024 5.131895 8.204525 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477141 6.176377 8.508768 1.081417 45 H 9.016659 2.729469 11.340676 2.164275 9.445087 46 H 7.369826 4.037324 8.850013 2.145964 7.037036 47 H 10.756277 5.069346 13.191308 3.407429 10.805208 48 H 9.440313 5.897362 11.142509 3.408302 8.796370 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724755 4.959253 6.826999 6.196995 7.035149 34 H 7.067288 6.504702 8.287838 7.812305 8.621904 35 H 6.224128 4.673021 7.163234 5.859141 7.011344 36 H 7.682958 6.353534 8.740555 7.592818 8.705896 37 H 6.511197 5.540295 7.606912 6.790540 7.733306 38 H 6.937311 5.272648 7.792680 6.348987 7.540690 39 H 8.799835 7.016081 9.685936 8.091633 9.375338 40 H 11.144923 10.237296 12.381629 11.568081 12.580706 41 H 11.211655 9.485825 12.145384 10.565203 11.855808 42 H 9.183136 8.526894 10.302037 9.719815 10.551052 43 H 2.918822 4.319599 4.254083 5.319530 5.296677 44 H 9.628693 8.166208 10.342552 8.990616 10.053515 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352664 3.259401 0.000000 34 H 9.983731 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254772 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524660 1.776397 37 H 9.041606 2.475765 4.854601 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309881 4.524474 4.584989 3.530556 40 H 13.938092 4.492687 6.144220 4.648776 6.444187 41 H 13.000187 5.796713 6.597035 6.121139 5.549536 42 H 11.824347 4.890379 3.588091 2.544640 6.823653 43 H 6.630903 5.145046 4.654728 5.372548 5.919679 44 H 11.034049 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914366 7.076220 6.693339 46 H 4.596625 5.569430 4.485412 6.007410 3.808833 47 H 2.673788 8.950451 7.708658 9.122330 8.184998 48 H 2.674431 8.045499 6.697143 8.343842 6.072748 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942846 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639834 43 H 6.815961 5.598577 6.650141 8.331177 9.347678 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997229 6.729815 7.455336 9.302930 11.181113 46 H 5.517885 4.921029 4.374421 6.001137 9.482340 47 H 9.728431 8.524076 8.818577 10.742199 13.283605 48 H 7.835694 7.198990 6.444926 8.069140 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283986 0.000000 45 H 11.649128 9.214100 2.256007 10.091587 0.000000 46 H 8.468150 7.982821 4.790295 7.426899 4.295988 47 H 13.195831 11.109483 4.703400 11.264615 2.453586 48 H 10.510199 10.134661 6.341531 8.971605 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334589006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2866 213. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000644 -0.000002726 -0.000001951 2 9 0.000000410 -0.000001996 -0.000000331 3 9 -0.000000300 0.000001268 0.000000390 4 8 -0.000000263 0.000001284 0.000000551 5 7 -0.000000071 -0.000000898 0.000002932 6 7 0.000000057 -0.000000196 -0.000001417 7 7 -0.000000084 0.000000287 0.000003295 8 7 0.000000072 -0.000001021 0.000004900 9 7 -0.000000418 0.000002052 -0.000000696 10 6 -0.000000075 0.000000032 0.000000225 11 6 0.000000078 -0.000000298 -0.000001401 12 6 0.000000203 -0.000001186 0.000001239 13 6 -0.000000134 0.000000372 0.000000235 14 6 -0.000000105 0.000000944 -0.000002426 15 6 0.000000204 -0.000000979 -0.000001405 16 6 0.000000132 -0.000000636 -0.000000122 17 6 -0.000000282 0.000001739 0.000000667 18 6 0.000000225 -0.000001083 -0.000001417 19 6 0.000000130 -0.000000386 0.000000070 20 6 -0.000000437 0.000002073 0.000000582 21 6 0.000000260 -0.000001553 0.000003478 22 6 0.000000515 -0.000002501 -0.000001741 23 6 -0.000000202 0.000000976 0.000000386 24 6 0.000000153 -0.000000417 -0.000001336 25 6 -0.000000296 0.000000380 0.000004634 26 6 0.000000405 -0.000001183 -0.000001570 27 6 -0.000000177 0.000001045 -0.000001017 28 6 0.000000154 -0.000000527 -0.000001547 29 6 -0.000000193 0.000001665 -0.000000705 30 6 -0.000000150 0.000000869 -0.000000990 31 6 -0.000000294 0.000001518 -0.000000849 32 1 0.000000300 -0.000001168 -0.000001740 33 1 0.000000212 -0.000001273 0.000001270 34 1 0.000000413 -0.000002149 0.000000890 35 1 -0.000000285 0.000001780 -0.000002119 36 1 -0.000000185 0.000001375 -0.000002384 37 1 -0.000000009 0.000000615 -0.000003538 38 1 -0.000000311 0.000001359 0.000001630 39 1 -0.000000541 0.000002571 0.000000747 40 1 0.000000240 -0.000001230 -0.000000200 41 1 -0.000000656 0.000003134 0.000000847 42 1 0.000000438 -0.000002572 0.000003201 43 1 0.000000730 -0.000003334 -0.000001997 44 1 -0.000000376 0.000001069 0.000005448 45 1 0.000000489 -0.000002296 -0.000001960 46 1 -0.000000324 0.000001603 -0.000000690 47 1 0.000000257 -0.000001162 -0.000001672 48 1 -0.000000552 0.000002758 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005448 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000027 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00203 0.00276 0.00362 0.00525 Eigenvalues --- 0.00560 0.00988 0.01240 0.01468 0.01516 Eigenvalues --- 0.01809 0.01914 0.01973 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02165 0.02176 0.02186 Eigenvalues --- 0.02186 0.02207 0.02211 0.02221 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02304 0.02475 Eigenvalues --- 0.02521 0.02531 0.02919 0.03890 0.04363 Eigenvalues --- 0.04842 0.04960 0.05525 0.05616 0.05696 Eigenvalues --- 0.05845 0.05897 0.06524 0.06709 0.06974 Eigenvalues --- 0.07473 0.08117 0.08593 0.09350 0.12337 Eigenvalues --- 0.14653 0.14667 0.15770 0.15965 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16020 Eigenvalues --- 0.16060 0.16078 0.16166 0.16957 0.17398 Eigenvalues --- 0.17804 0.18896 0.20151 0.21983 0.22226 Eigenvalues --- 0.22755 0.22859 0.23457 0.23852 0.24171 Eigenvalues --- 0.24239 0.24696 0.24861 0.24950 0.25012 Eigenvalues --- 0.25147 0.25662 0.25871 0.26607 0.27412 Eigenvalues --- 0.27880 0.28828 0.29294 0.30289 0.30997 Eigenvalues --- 0.32254 0.33034 0.33656 0.34449 0.34499 Eigenvalues --- 0.34520 0.34553 0.34817 0.35058 0.35296 Eigenvalues --- 0.35399 0.35417 0.35457 0.35469 0.35538 Eigenvalues --- 0.35563 0.35627 0.35817 0.35894 0.36045 Eigenvalues --- 0.36327 0.41224 0.41839 0.42493 0.42816 Eigenvalues --- 0.42981 0.44714 0.45170 0.45805 0.46291 Eigenvalues --- 0.46743 0.47084 0.47594 0.47677 0.47867 Eigenvalues --- 0.48798 0.49108 0.49810 0.50319 0.52383 Eigenvalues --- 0.53445 0.54265 0.56537 0.57136 0.61539 Eigenvalues --- 0.64632 0.66465 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.17162420D-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= 7.71388152D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 -0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.398434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704315 2.570914 2 9 0 -3.564815 -1.109965 1.739321 3 9 0 -6.999561 -1.094713 -1.432790 4 8 0 -0.861949 0.278044 -1.256866 5 7 0 -2.124815 2.034347 0.723217 6 7 0 1.547878 -1.024385 0.235682 7 7 0 -1.821409 2.733835 -0.390148 8 7 0 -3.503526 3.733403 0.726703 9 7 0 8.642958 0.946404 -1.673423 10 6 0 -1.552118 -0.213003 -0.137309 11 6 0 -0.886024 -1.565488 0.263591 12 6 0 -1.425644 0.802111 1.021557 13 6 0 -3.028449 -0.454672 -0.474032 14 6 0 -0.803092 -2.517123 -0.931030 15 6 0 0.477274 -1.386092 0.874175 16 6 0 -3.962271 -0.887618 0.467567 17 6 0 -3.505745 -0.250997 -1.770245 18 6 0 2.648431 -0.970100 1.060240 19 6 0 -5.297763 -1.109792 0.177577 20 6 0 -4.837595 -0.460830 -2.112645 21 6 0 -3.129612 2.640738 1.372345 22 6 0 2.400712 -1.306973 2.367873 23 6 0 -5.712838 -0.887134 -1.126558 24 6 0 3.943311 -0.567492 0.493736 25 6 0 -2.678028 3.740842 -0.344539 26 6 0 5.121884 -0.592252 1.253815 27 6 0 4.010126 -0.145482 -0.841764 28 6 0 6.330826 -0.203712 0.702311 29 6 0 5.214298 0.244704 -1.404713 30 6 0 6.383938 0.218575 -0.633776 31 6 0 7.629326 0.619761 -1.207249 32 1 0 -1.530009 -2.010460 1.028554 33 1 0 -0.367205 1.031174 1.170241 34 1 0 -1.840306 0.404096 1.947693 35 1 0 -0.145414 -2.104253 -1.697324 36 1 0 -1.793427 -2.677847 -1.364710 37 1 0 -0.405332 -3.484097 -0.612452 38 1 0 -1.056705 1.232885 -1.319158 39 1 0 -2.797727 0.074410 -2.524084 40 1 0 -5.986097 -1.444406 0.944408 41 1 0 -5.196014 -0.299734 -3.123028 42 1 0 -3.543947 2.261847 2.296353 43 1 0 3.083538 -1.339336 3.204850 44 1 0 -2.698129 4.503498 -1.110968 45 1 0 5.101926 -0.923752 2.286715 46 1 0 3.099303 -0.127508 -1.429602 47 1 0 7.236906 -0.227465 1.298216 48 1 0 5.255653 0.571140 -2.438465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601782 4.267222 6.291716 0.000000 5 N 5.064551 3.604548 6.180819 2.932603 0.000000 6 N 2.560083 5.329905 8.709045 3.119501 4.804395 7 N 5.922113 4.727463 6.523660 2.775369 1.349415 8 N 7.145124 4.948472 6.340061 4.780375 2.188069 9 N 9.346511 12.841542 15.776960 9.537478 11.084785 10 C 3.853965 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662132 2.957579 6.378896 2.404913 1.447844 13 C 5.010137 2.369816 4.135046 2.417317 2.906058 14 C 3.915722 4.091208 6.377401 2.814710 5.019898 15 C 1.747557 4.142850 7.830073 3.017317 4.300356 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249767 3.613636 3.610052 2.744649 3.653371 18 C 2.535651 6.251811 9.965665 4.387438 5.650148 19 C 6.530187 2.332842 2.342995 4.864171 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650505 21 C 5.946319 3.793659 6.066208 4.199687 1.341154 22 C 1.711045 6.001783 10.141757 5.127959 5.860863 23 C 7.489514 3.588442 1.338851 4.990565 4.983034 24 C 3.976363 7.630053 11.123664 5.183634 6.606390 25 C 7.063516 5.353428 6.575904 4.015153 2.087647 26 C 4.700494 8.715645 12.425769 6.547304 7.726267 27 C 4.971126 8.060518 11.066325 4.908034 6.696143 28 C 6.074675 9.991016 13.529662 7.470373 8.746840 29 C 6.288425 9.422999 12.287114 6.078137 7.848152 30 C 6.761767 10.313791 13.471495 7.272871 8.805529 31 C 8.186358 11.703974 14.730737 8.498293 10.043457 32 H 2.768738 2.335918 6.067356 3.302528 4.099694 33 H 3.269620 3.890120 7.435275 2.588982 2.072531 34 H 3.396712 2.304286 6.347599 3.352949 2.058642 35 H 4.379219 4.948882 6.933143 2.526413 5.187009 36 H 4.785416 3.902701 5.441946 3.101059 5.164691 37 H 3.825394 4.598877 7.061584 3.844148 5.932442 38 H 5.198069 4.597157 6.383428 0.976490 2.440183 39 H 6.457650 4.490856 4.495906 2.322616 3.852159 40 H 6.933463 2.570281 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.753999 5.447366 42 H 5.850994 3.417578 6.092148 4.873802 2.130833 43 H 2.446576 6.811826 11.101190 6.171685 6.683351 44 H 7.998439 6.355019 7.067238 4.609480 3.128838 45 H 4.431603 8.686007 12.661356 7.040532 7.963710 46 H 4.900506 7.444311 10.145075 3.985703 6.049765 47 H 6.774614 10.846684 14.521966 8.507375 9.648225 48 H 7.112147 9.903568 12.408735 6.237559 8.161404 6 7 8 9 10 6 N 0.000000 7 N 5.086057 0.000000 8 N 6.956603 2.253000 0.000000 9 N 7.607158 10.693208 12.691141 0.000000 10 C 3.226056 2.969899 4.486494 10.375136 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577083 2.425098 3.605136 10.424034 1.545775 13 C 4.665944 3.410361 4.382629 11.816230 1.533407 14 C 3.019362 5.376066 7.007818 10.088362 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552972 16 C 5.516722 4.293471 4.650961 12.916629 2.574844 17 C 5.491902 3.694710 4.702149 12.207954 2.546485 18 C 1.376248 5.983496 7.751178 6.861505 4.433050 19 C 6.846421 5.213523 5.193974 14.212595 3.864356 20 C 6.826895 4.719138 5.237674 13.560920 3.841579 21 C 6.050127 2.196917 1.323096 12.277658 3.593241 22 C 2.313746 6.462284 7.934662 7.770162 4.805993 23 C 7.388676 5.366278 5.446559 14.482742 4.329510 24 C 2.452232 6.701643 8.602753 5.392137 5.542889 25 C 6.395493 1.322853 1.352428 11.736250 4.116249 26 C 3.741236 7.872407 9.663686 4.830544 6.827983 27 C 2.827724 6.519296 8.600047 4.831874 5.607082 28 C 4.875227 8.733933 10.593203 3.508965 7.927538 29 C 4.212376 7.531686 9.628833 3.510028 6.899290 30 C 5.068371 8.585663 10.581440 2.591095 7.963273 31 C 6.462915 9.718712 11.720722 1.162525 9.281012 32 H 3.327819 4.960440 6.080941 10.933114 2.142563 33 H 2.960788 2.729209 4.163566 9.448632 2.159093 34 H 4.056024 3.300537 3.916810 11.104296 2.193421 35 H 2.787448 5.284389 7.157587 9.302826 2.826533 36 H 4.057033 5.498805 6.957196 11.052088 2.764091 37 H 3.253390 6.381017 7.967714 10.130477 3.498705 38 H 3.781091 1.923716 4.052786 9.710358 1.932044 39 H 5.263833 3.546748 4.945099 11.505359 2.707553 40 H 7.578884 6.048418 5.746326 15.052517 4.727223 41 H 7.568761 5.297088 5.826761 13.970375 4.711690 42 H 6.400966 3.226019 2.151955 12.884493 4.001871 43 H 3.357589 7.319374 8.675443 7.741402 5.824771 44 H 7.099263 2.102362 2.149127 11.899140 4.950428 45 H 4.104647 8.275030 9.908408 5.631970 7.117399 46 H 2.446319 5.786291 7.946926 5.651977 4.828359 47 H 5.842011 9.678478 11.461762 3.490786 8.905497 48 H 4.841937 7.678389 9.835722 3.492842 7.228828 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819918 4.485908 17 C 3.567536 3.637309 1.396232 3.625458 4.913842 18 C 3.671718 4.443007 5.903102 4.274512 2.218466 19 C 4.436045 4.400112 2.450218 4.838560 5.823456 20 C 4.741485 4.802046 2.440923 4.679933 6.166444 21 C 4.894421 2.531226 3.605676 6.109154 5.428919 22 C 3.911198 4.571849 6.186972 4.755165 2.436598 23 C 5.068610 5.084091 2.796205 5.176939 6.524521 24 C 4.936744 5.565976 7.039512 5.325351 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698381 8.332604 6.601819 4.727230 27 C 5.216370 5.823873 7.054953 5.366537 4.118811 28 C 7.357298 7.827926 9.436249 7.675446 5.974248 29 C 6.578295 7.091285 8.324552 6.637850 5.503837 30 C 7.539264 8.004387 9.437786 7.695831 6.303773 31 C 8.913466 9.327020 10.736860 9.001223 7.714118 32 H 1.094479 2.814515 2.631266 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146776 2.577591 34 H 2.761541 1.089995 2.830886 4.230412 3.119037 35 H 2.164246 4.180700 3.539696 1.090966 2.741551 36 H 2.170735 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778561 3.744709 39 H 3.756994 3.870882 2.129759 3.637641 4.940330 40 H 5.146738 5.084341 3.426256 5.615294 6.464015 41 H 5.625596 5.710283 3.426299 5.386969 7.024529 42 H 5.083814 2.871087 3.914108 6.384892 5.612510 43 H 4.945662 5.448421 7.188406 5.796428 3.496690 44 H 6.481182 4.457258 5.009815 7.274109 6.979344 45 H 6.352984 6.869382 8.599114 6.911003 4.857617 46 H 4.562622 5.229485 6.210434 4.602991 3.710318 47 H 8.297153 8.727906 10.419692 8.651800 6.871306 48 H 7.041767 7.527605 8.575408 6.965495 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637729 6.811948 0.000000 19 C 1.384556 2.782601 7.996287 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736474 4.287130 6.820655 4.493865 4.968107 22 C 6.653915 7.288714 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912105 7.791933 1.469604 9.262370 9.160181 25 C 4.871492 4.318857 7.248279 5.537533 5.044202 26 C 9.122900 9.148627 2.509623 10.487859 10.513874 27 C 8.113214 7.573740 2.480287 9.413063 8.944090 28 C 10.318464 10.142678 3.778293 11.675634 11.520578 29 C 9.433823 8.741767 3.759709 10.716424 10.101461 30 C 10.463301 9.965837 4.270439 11.784948 11.338935 31 C 11.808570 11.183246 5.698989 13.115591 12.546375 32 H 2.737039 3.851301 4.306125 3.966275 4.817531 33 H 4.135217 4.487857 3.620947 5.466217 5.743501 34 H 2.891719 4.126245 4.777525 4.168834 5.120370 35 H 4.553609 3.838190 4.086078 5.572334 4.988977 36 H 3.356493 2.997681 5.341057 4.137368 3.839470 37 H 4.534310 4.626661 4.294595 5.495212 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648321 1.083420 3.410580 41 H 3.841888 2.165504 8.915405 3.400080 1.084108 42 H 3.665867 4.780487 7.093589 4.351210 5.340951 43 H 7.572331 8.327947 2.219235 8.914218 9.580807 44 H 5.757948 4.867455 7.953623 6.318819 5.497747 45 H 9.245014 9.539578 2.743361 10.613040 10.879465 46 H 7.351384 6.614979 2.666938 8.605732 7.973205 47 H 11.249327 11.172312 4.654271 12.615556 12.549183 48 H 9.774617 8.825221 4.627522 11.001991 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036214 8.844038 0.000000 24 C 7.816069 2.537485 9.796364 0.000000 25 C 2.088504 7.657102 5.589256 7.943965 0.000000 26 C 8.863038 3.026008 11.097041 1.402629 9.064715 27 C 7.977541 3.773730 9.755367 1.402182 7.751268 28 C 9.901501 4.408750 12.200888 2.424060 9.890139 29 C 9.114487 4.955438 10.989119 2.424701 8.696883 30 C 10.019932 5.215676 12.157196 2.801043 9.726729 31 C 11.246928 6.620589 13.427233 4.229613 10.804026 32 H 4.930574 4.211798 4.837606 5.685545 6.023355 33 H 3.203504 3.816099 6.126254 4.646928 3.869983 34 H 2.644977 4.592444 5.110264 6.042201 4.134003 35 H 6.390872 4.862534 5.727422 4.886722 6.512242 36 H 6.128964 5.779471 4.315686 6.388864 6.559179 37 H 6.991046 4.636388 5.931117 5.351722 7.578699 38 H 3.677388 5.656749 5.119682 5.614989 3.141404 39 H 4.677429 7.270710 3.372761 7.413560 4.267021 40 H 5.003103 8.507861 2.161972 9.978238 6.284226 41 H 5.755413 9.427342 2.144303 9.832596 5.512396 42 H 1.081213 6.934015 5.131909 8.204488 3.148262 43 H 7.602782 1.080661 9.815386 2.947048 8.461798 44 H 3.134150 8.477151 6.176377 8.508745 1.081417 45 H 9.016645 2.729469 11.340675 2.164275 9.445085 46 H 7.369768 4.037323 8.850011 2.145964 7.036977 47 H 10.756243 5.069346 13.191306 3.407429 10.805185 48 H 9.440243 5.897362 11.142507 3.408302 8.796297 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137534 8.072391 7.516131 8.388235 33 H 5.724735 4.959204 6.826970 6.196943 7.035107 34 H 7.067266 6.504664 8.287810 7.812264 8.621867 35 H 6.224130 4.673038 7.163239 5.859159 7.011356 36 H 7.682962 6.353548 8.740562 7.592833 8.705908 37 H 6.511208 5.540325 7.606928 6.790573 7.733332 38 H 6.937310 5.272625 7.792674 6.348961 7.540673 39 H 8.799840 7.016083 9.685941 8.091634 9.375341 40 H 11.144915 10.237289 12.381620 11.568073 12.580697 41 H 11.211661 9.485830 12.145390 10.565208 11.855814 42 H 9.183103 8.526841 10.301995 9.719754 10.550996 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628679 8.166160 10.342525 8.990557 10.053468 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352618 3.259405 0.000000 34 H 9.983691 2.602149 1.779798 0.000000 35 H 8.252697 3.058808 4.254765 4.738208 0.000000 36 H 9.984352 2.498501 4.713483 4.524664 1.776397 37 H 9.041635 2.475764 4.854598 4.871503 1.774394 38 H 8.708363 4.031755 2.590986 3.460236 3.479936 39 H 10.524015 4.309875 4.524475 4.584990 3.530562 40 H 13.938083 4.492685 6.144220 4.648777 6.444200 41 H 13.000194 5.796707 6.597036 6.121141 5.549548 42 H 11.824284 4.890385 3.588088 2.544640 6.823658 43 H 6.630902 5.145045 4.654737 5.372545 5.919674 44 H 11.033993 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837139 5.914359 7.076207 6.693335 46 H 4.596625 5.569431 4.485355 6.007367 3.808857 47 H 2.673787 8.950452 7.708635 9.122306 8.185001 48 H 2.674430 8.045501 6.697083 8.343795 6.072771 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979781 4.813901 0.000000 39 H 3.150822 4.694770 2.413518 0.000000 40 H 4.942861 6.142401 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392830 7.164351 4.507444 5.345870 4.639845 43 H 6.815958 5.598571 6.650156 8.331184 9.347669 44 H 7.242553 8.325090 3.665314 4.650122 7.100202 45 H 7.997228 6.729817 7.455344 9.302937 11.181106 46 H 5.517902 4.921066 4.374388 6.001136 9.482333 47 H 9.728436 8.524089 8.818574 10.742205 13.283596 48 H 7.835713 7.199030 6.444891 8.069139 11.911473 41 42 43 44 45 41 H 0.000000 42 H 6.217774 0.000000 43 H 10.472526 7.597200 0.000000 44 H 5.775713 4.165362 9.284001 0.000000 45 H 11.649133 9.214079 2.256008 10.091588 0.000000 46 H 8.468155 7.982764 4.790294 7.426841 4.295988 47 H 13.195837 11.109444 4.703401 11.264595 2.453586 48 H 10.510205 10.134592 6.341530 8.971529 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339863998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 760. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000481 -0.000002774 -0.000001729 2 9 0.000000417 -0.000002024 -0.000000257 3 9 -0.000000223 0.000001268 0.000000393 4 8 -0.000000218 0.000001298 0.000000572 5 7 0.000000203 -0.000000767 0.000002437 6 7 0.000000173 -0.000000250 -0.000001100 7 7 -0.000000277 0.000000447 0.000003508 8 7 -0.000000101 -0.000000788 0.000004766 9 7 -0.000000342 0.000002057 -0.000000743 10 6 0.000000034 0.000000126 0.000000206 11 6 0.000000136 -0.000000370 -0.000001410 12 6 0.000000227 -0.000001169 0.000001217 13 6 0.000000019 0.000000392 0.000000252 14 6 -0.000000121 0.000000944 -0.000002421 15 6 0.000000375 -0.000000843 -0.000001649 16 6 0.000000114 -0.000000671 0.000000048 17 6 -0.000000496 0.000001776 0.000000386 18 6 0.000000308 -0.000001035 -0.000001709 19 6 -0.000000097 -0.000000409 -0.000000104 20 6 -0.000000444 0.000002050 0.000000675 21 6 0.000000169 -0.000001674 0.000003645 22 6 0.000000582 -0.000002390 -0.000001955 23 6 -0.000000125 0.000000998 0.000000355 24 6 0.000000081 -0.000000420 -0.000001341 25 6 0.000000030 0.000000021 0.000004613 26 6 0.000000071 -0.000001179 -0.000001700 27 6 -0.000000204 0.000000950 -0.000000714 28 6 0.000000105 -0.000000605 -0.000001314 29 6 -0.000000478 0.000001619 -0.000000777 30 6 -0.000000096 0.000000880 -0.000001071 31 6 -0.000000206 0.000001558 -0.000000874 32 1 0.000000265 -0.000001190 -0.000001698 33 1 0.000000209 -0.000001305 0.000001274 34 1 0.000000361 -0.000002188 0.000000964 35 1 -0.000000284 0.000001788 -0.000002122 36 1 -0.000000211 0.000001365 -0.000002392 37 1 -0.000000007 0.000000619 -0.000003549 38 1 -0.000000344 0.000001340 0.000001652 39 1 -0.000000535 0.000002587 0.000000782 40 1 0.000000287 -0.000001243 -0.000000160 41 1 -0.000000622 0.000003134 0.000000906 42 1 0.000000336 -0.000002615 0.000003342 43 1 0.000000725 -0.000003336 -0.000001962 44 1 -0.000000414 0.000001090 0.000005499 45 1 0.000000543 -0.000002269 -0.000001965 46 1 -0.000000226 0.000001608 -0.000000693 47 1 0.000000334 -0.000001154 -0.000001643 48 1 -0.000000512 0.000002751 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005499 RMS 0.000001491 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 0.000000055 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -5.14D-11 DEPred=-3.40D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00147 0.00273 0.00367 0.00543 Eigenvalues --- 0.00564 0.00991 0.01253 0.01468 0.01515 Eigenvalues --- 0.01809 0.01914 0.01978 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02164 0.02175 0.02186 Eigenvalues --- 0.02187 0.02207 0.02212 0.02222 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02304 0.02475 Eigenvalues --- 0.02519 0.02533 0.02919 0.03897 0.04361 Eigenvalues --- 0.04871 0.04963 0.05527 0.05619 0.05698 Eigenvalues --- 0.05855 0.05901 0.06503 0.06710 0.06977 Eigenvalues --- 0.07517 0.08123 0.08599 0.09350 0.12436 Eigenvalues --- 0.14624 0.14977 0.15775 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16018 Eigenvalues --- 0.16059 0.16080 0.16164 0.16956 0.17425 Eigenvalues --- 0.17804 0.18895 0.20195 0.21983 0.22249 Eigenvalues --- 0.22762 0.22903 0.23457 0.23910 0.24175 Eigenvalues --- 0.24310 0.24702 0.24873 0.24952 0.25015 Eigenvalues --- 0.25150 0.25666 0.25870 0.26612 0.27426 Eigenvalues --- 0.27952 0.28856 0.29357 0.30402 0.31105 Eigenvalues --- 0.32437 0.33067 0.33742 0.34450 0.34503 Eigenvalues --- 0.34526 0.34554 0.34816 0.35082 0.35306 Eigenvalues --- 0.35402 0.35417 0.35468 0.35477 0.35546 Eigenvalues --- 0.35569 0.35630 0.35759 0.35921 0.36052 Eigenvalues --- 0.36329 0.41256 0.41925 0.42487 0.42895 Eigenvalues --- 0.42985 0.44820 0.45177 0.45801 0.46307 Eigenvalues --- 0.46749 0.47141 0.47598 0.47673 0.47875 Eigenvalues --- 0.48795 0.49129 0.49837 0.50269 0.52320 Eigenvalues --- 0.53405 0.54335 0.56557 0.57147 0.61525 Eigenvalues --- 0.64705 0.66514 1.26872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.04114438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19846 0.80154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R50 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0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 -0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 0.00000 1.39527 D8 3.10393 -0.00000 -0.00000 0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 0.00000 -0.00000 -0.98774 D11 1.09768 -0.00000 -0.00000 0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00001 0.00000 -0.00000 2.10651 D14 -2.09125 -0.00000 -0.00001 0.00000 -0.00000 -2.09125 D15 -0.03080 -0.00000 -0.00001 0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 -0.00000 0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 -0.00000 0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 -0.00000 0.00000 -0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D30 -0.91895 -0.00000 -0.00001 0.00000 -0.00000 -0.91895 D31 1.24784 -0.00000 -0.00001 0.00000 -0.00000 1.24784 D32 -2.98657 -0.00000 -0.00001 0.00000 -0.00000 -2.98657 D33 -2.98953 -0.00000 -0.00001 0.00000 -0.00000 -2.98953 D34 -0.82274 -0.00000 -0.00001 0.00000 -0.00000 -0.82274 D35 1.22604 -0.00000 -0.00001 0.00000 -0.00000 1.22603 D36 1.17758 -0.00000 -0.00001 0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00001 0.00000 -0.00000 -2.93882 D38 -0.89004 -0.00000 -0.00001 0.00000 -0.00000 -0.89005 D39 1.16861 0.00000 0.00000 -0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 -0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 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 0.000017 0.000004 NO Predicted change in Energy=-1.255072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704299 2.570916 2 9 0 -3.564817 -1.109976 1.739315 3 9 0 -6.999556 -1.094718 -1.432804 4 8 0 -0.861948 0.278056 -1.256858 5 7 0 -2.124826 2.034347 0.723228 6 7 0 1.547881 -1.024382 0.235681 7 7 0 -1.821417 2.733841 -0.390132 8 7 0 -3.503543 3.733397 0.726717 9 7 0 8.642967 0.946375 -1.673435 10 6 0 -1.552119 -0.212998 -0.137305 11 6 0 -0.886022 -1.565482 0.263591 12 6 0 -1.425651 0.802112 1.021565 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803088 -2.517114 -0.931034 15 6 0 0.477276 -1.386085 0.874175 16 6 0 -3.962272 -0.887624 0.467562 17 6 0 -3.505742 -0.250989 -1.770246 18 6 0 2.648433 -0.970093 1.060239 19 6 0 -5.297762 -1.109801 0.177568 20 6 0 -4.837591 -0.460825 -2.112650 21 6 0 -3.129628 2.640730 1.372355 22 6 0 2.400713 -1.306959 2.367874 23 6 0 -5.712835 -0.887137 -1.126568 24 6 0 3.943314 -0.567492 0.493733 25 6 0 -2.678041 3.740844 -0.344522 26 6 0 5.121883 -0.592231 1.253819 27 6 0 4.010134 -0.145509 -0.841774 28 6 0 6.330827 -0.203698 0.702313 29 6 0 5.214308 0.244669 -1.404726 30 6 0 6.383944 0.218560 -0.633783 31 6 0 7.629334 0.619738 -1.207259 32 1 0 -1.530005 -2.010458 1.028552 33 1 0 -0.367213 1.031177 1.170254 34 1 0 -1.840314 0.404092 1.947698 35 1 0 -0.145413 -2.104240 -1.697326 36 1 0 -1.793423 -2.677840 -1.364713 37 1 0 -0.405324 -3.484088 -0.612458 38 1 0 -1.056707 1.232897 -1.319146 39 1 0 -2.797723 0.074424 -2.524081 40 1 0 -5.986096 -1.444420 0.944395 41 1 0 -5.196008 -0.299725 -3.123033 42 1 0 -3.543966 2.261833 2.296359 43 1 0 3.083538 -1.339320 3.204851 44 1 0 -2.698141 4.503504 -1.110948 45 1 0 5.101923 -0.923708 2.286727 46 1 0 3.099314 -0.127550 -1.429617 47 1 0 7.236904 -0.227436 1.298222 48 1 0 5.255667 0.571084 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601775 4.267222 6.291716 0.000000 5 N 5.064541 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329909 8.709045 3.119502 4.804404 7 N 5.922102 4.727465 6.523661 2.775370 1.349415 8 N 7.145115 4.948472 6.340057 4.780374 2.188069 9 N 9.346512 12.841551 15.776961 9.537484 11.084811 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662123 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915726 4.091204 6.377398 2.814712 5.019898 15 C 1.747558 4.142852 7.830074 3.017314 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251815 9.965666 4.387436 5.650154 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946310 3.793659 6.066204 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127954 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630059 11.123665 5.183635 6.606403 25 C 7.063506 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715649 12.425769 6.547300 7.726269 27 C 4.971126 8.060528 11.066327 4.908043 6.696173 28 C 6.074675 9.991021 13.529662 7.470372 8.746848 29 C 6.288426 9.423009 12.287116 6.078147 7.848186 30 C 6.761767 10.313800 13.471496 7.272876 8.805551 31 C 8.186359 11.703983 14.730738 8.498298 10.043482 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269608 3.890121 7.435275 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379224 4.948878 6.933137 2.526414 5.187009 36 H 4.785419 3.902694 5.441942 3.101063 5.164690 37 H 3.825401 4.598874 7.061583 3.844149 5.932442 38 H 5.198060 4.597158 6.383429 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417577 6.092142 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171679 6.683348 44 H 7.998428 6.355020 7.067238 4.609480 3.128838 45 H 4.431604 8.686008 12.661356 7.040524 7.963699 46 H 4.900507 7.444323 10.145078 3.985720 6.049808 47 H 6.774614 10.846687 14.521965 8.507371 9.648226 48 H 7.112147 9.903581 12.408738 6.237573 8.161448 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956613 2.253000 0.000000 9 N 7.607158 10.693234 12.691175 0.000000 10 C 3.226060 2.969900 4.486494 10.375144 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577092 2.425098 3.605136 10.424055 1.545775 13 C 4.665946 3.410361 4.382627 11.816235 1.533407 14 C 3.019359 5.376068 7.007816 10.088353 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516725 4.293472 4.650960 12.916635 2.574844 17 C 5.491902 3.694710 4.702145 12.207956 2.546485 18 C 1.376248 5.983500 7.751185 6.861506 4.433051 19 C 6.846423 5.213525 5.193972 14.212600 3.864356 20 C 6.826896 4.719138 5.237670 13.560920 3.841579 21 C 6.050137 2.196917 1.323096 12.277690 3.593240 22 C 2.313746 6.462279 7.934660 7.770162 4.805991 23 C 7.388677 5.366279 5.446555 14.482744 4.329510 24 C 2.452232 6.701653 8.602768 5.392137 5.542893 25 C 6.395501 1.322853 1.352428 11.736281 4.116249 26 C 3.741237 7.872405 9.663689 4.830544 6.827983 27 C 2.827723 6.519328 8.600083 4.831874 5.607093 28 C 4.875227 8.733938 10.593213 3.508965 7.927539 29 C 4.212376 7.531720 9.628873 3.510028 6.899300 30 C 5.068370 8.585684 10.581467 2.591095 7.963280 31 C 6.462915 9.718736 11.720754 1.162525 9.281019 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960800 2.729208 4.163566 9.448656 2.159093 34 H 4.056034 3.300537 3.916810 11.104317 2.193421 35 H 2.787446 5.284390 7.157586 9.302819 2.826532 36 H 4.057030 5.498807 6.957194 11.052080 2.764092 37 H 3.253383 6.381018 7.967713 10.130461 3.498705 38 H 3.781094 1.923716 4.052785 9.710370 1.932044 39 H 5.263833 3.546747 4.945094 11.505359 2.707553 40 H 7.578886 6.048420 5.746325 15.052522 4.727222 41 H 7.568760 5.297087 5.826756 13.970373 4.711690 42 H 6.400977 3.226019 2.151955 12.884526 4.001870 43 H 3.357589 7.319367 8.675440 7.741404 5.824768 44 H 7.099270 2.102362 2.149127 11.899172 4.950428 45 H 4.104648 8.275015 9.908396 5.631970 7.117394 46 H 2.446317 5.786336 7.946975 5.651977 4.828375 47 H 5.842012 9.678476 11.461764 3.490787 8.905497 48 H 4.841936 7.678436 9.835775 3.492842 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819915 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443014 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838556 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605674 6.109153 5.428920 22 C 3.911198 4.571847 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565987 7.039515 5.325347 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698384 8.332604 6.601821 4.727231 27 C 5.216369 5.823898 7.054959 5.366525 4.118810 28 C 7.357299 7.827933 9.436250 7.675445 5.974248 29 C 6.578294 7.091311 8.324559 6.637837 5.503837 30 C 7.539264 8.004405 9.437790 7.695824 6.303773 31 C 8.913465 9.327040 10.736865 9.001215 7.714118 32 H 1.094479 2.814514 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180701 3.539692 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615290 6.464017 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914105 6.384889 5.612512 43 H 4.945662 5.448418 7.188405 5.796430 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869375 8.599111 6.911011 4.857618 46 H 4.562621 5.229520 6.210444 4.602971 3.710317 47 H 8.297154 8.727908 10.419692 8.651802 6.871307 48 H 7.041766 7.527637 8.575418 6.965478 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287126 6.820663 4.493863 4.968102 22 C 6.653916 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912109 7.791933 1.469603 9.262373 9.160180 25 C 4.871493 4.318856 7.248283 5.537533 5.044200 26 C 9.122901 9.148625 2.509623 10.487860 10.513872 27 C 8.113221 7.573743 2.480287 9.413068 8.944092 28 C 10.318466 10.142676 3.778293 11.675636 11.520577 29 C 9.433831 8.741771 3.759709 10.716429 10.101462 30 C 10.463307 9.965838 4.270439 11.784952 11.338935 31 C 11.808576 11.183248 5.698989 13.115596 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620954 5.466217 5.743501 34 H 2.891718 4.126244 4.777533 4.168834 5.120369 35 H 4.553604 3.838186 4.086078 5.572328 4.988972 36 H 3.356488 2.997682 5.341056 4.137362 3.839469 37 H 4.534308 4.626661 4.294592 5.495210 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400079 1.084108 42 H 3.665864 4.780483 7.093599 4.351206 5.340945 43 H 7.572332 8.327945 2.219235 8.914220 9.580807 44 H 5.757949 4.867453 7.953627 6.318820 5.497746 45 H 9.245014 9.539574 2.743362 10.613040 10.879462 46 H 7.351394 6.614986 2.666938 8.605739 7.973209 47 H 11.249328 11.172310 4.654271 12.615558 12.549181 48 H 9.774626 8.825227 4.627522 11.001998 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816084 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589255 7.943977 0.000000 26 C 8.863043 3.026007 11.097041 1.402629 9.064715 27 C 7.977575 3.773731 9.755370 1.402182 7.751302 28 C 9.901512 4.408750 12.200889 2.424060 9.890146 29 C 9.114524 4.955439 10.989122 2.424701 8.696921 30 C 10.019958 5.215677 12.157198 2.801044 9.726753 31 C 11.246958 6.620589 13.427235 4.229613 10.804054 32 H 4.930573 4.211798 4.837608 5.685544 6.023354 33 H 3.203504 3.816096 6.126254 4.646942 3.869983 34 H 2.644977 4.592445 5.110264 6.042214 4.134003 35 H 6.390870 4.862537 5.727416 4.886719 6.512242 36 H 6.128961 5.779472 4.315683 6.388861 6.559180 37 H 6.991045 4.636390 5.931116 5.351714 7.578699 38 H 3.677387 5.656742 5.119683 5.614993 3.141404 39 H 4.677425 7.270707 3.372761 7.413559 4.267018 40 H 5.003101 8.507864 2.161972 9.978241 6.284227 41 H 5.755407 9.427341 2.144303 9.832595 5.512393 42 H 1.081213 6.934017 5.131903 8.204505 3.148262 43 H 7.602781 1.080661 9.815387 2.947049 8.461791 44 H 3.134150 8.477145 6.176376 8.508756 1.081417 45 H 9.016636 2.729468 11.340674 2.164275 9.445070 46 H 7.369813 4.037324 8.850016 2.145964 7.037026 47 H 10.756247 5.069346 13.191306 3.407429 10.805184 48 H 9.440291 5.897363 11.142511 3.408302 8.796350 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388235 33 H 5.724738 4.959236 6.826978 6.196975 7.035128 34 H 7.067271 6.504688 8.287819 7.812289 8.621885 35 H 6.224133 4.673025 7.163240 5.859146 7.011350 36 H 7.682964 6.353538 8.740561 7.592822 8.705902 37 H 6.511209 5.540304 7.606925 6.790551 7.733319 38 H 6.937306 5.272643 7.792674 6.348980 7.540682 39 H 8.799837 7.016085 9.685939 8.091637 9.375341 40 H 11.144917 10.237294 12.381623 11.568079 12.580701 41 H 11.211658 9.485830 12.145387 10.565208 11.855812 42 H 9.183110 8.526875 10.302008 9.719791 10.551023 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628677 8.166195 10.342531 8.990597 10.053492 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352641 3.259403 0.000000 34 H 9.983711 2.602148 1.779798 0.000000 35 H 8.252690 3.058808 4.254768 4.738209 0.000000 36 H 9.984345 2.498500 4.713484 4.524662 1.776397 37 H 9.041620 2.475764 4.854599 4.871503 1.774394 38 H 8.708374 4.031755 2.590985 3.460236 3.479936 39 H 10.524016 4.309878 4.524475 4.584989 3.530560 40 H 13.938088 4.492686 6.144220 4.648776 6.444194 41 H 13.000192 5.796710 6.597035 6.121140 5.549543 42 H 11.824315 4.890383 3.588089 2.544640 6.823656 43 H 6.630904 5.145045 4.654732 5.372545 5.919677 44 H 11.034022 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837141 5.914350 7.076203 6.693344 46 H 4.596625 5.569429 4.485398 6.007398 3.808835 47 H 2.673788 8.950452 7.708637 9.122310 8.185005 48 H 2.674431 8.045499 6.697123 8.343826 6.072753 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150827 4.694772 2.413517 0.000000 40 H 4.942854 6.142398 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392825 7.164349 4.507443 5.345866 4.639841 43 H 6.815959 5.598574 6.650149 8.331181 9.347672 44 H 7.242555 8.325090 3.665314 4.650120 7.100203 45 H 7.997236 6.729827 7.455332 9.302932 11.181107 46 H 5.517886 4.921035 4.374418 6.001141 9.482340 47 H 9.728438 8.524091 8.818570 10.742201 13.283598 48 H 7.835698 7.199000 6.444918 8.069144 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775711 4.165362 9.283993 0.000000 45 H 11.649130 9.214073 2.256006 10.091572 0.000000 46 H 8.468157 7.982807 4.790296 7.426890 4.295989 47 H 13.195834 11.109450 4.703400 11.264591 2.453586 48 H 10.510205 10.134639 6.341532 8.971585 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336955039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000606 -0.000002731 -0.000001903 2 9 0.000000410 -0.000002002 -0.000000324 3 9 -0.000000245 0.000001271 0.000000399 4 8 -0.000000255 0.000001292 0.000000562 5 7 0.000000127 -0.000000879 0.000002667 6 7 0.000000040 -0.000000218 -0.000001337 7 7 -0.000000183 0.000000379 0.000003366 8 7 0.000000027 -0.000000887 0.000004801 9 7 -0.000000358 0.000002070 -0.000000728 10 6 -0.000000004 0.000000087 0.000000200 11 6 0.000000151 -0.000000353 -0.000001388 12 6 0.000000203 -0.000001192 0.000001247 13 6 -0.000000043 0.000000387 0.000000266 14 6 -0.000000113 0.000000952 -0.000002419 15 6 0.000000201 -0.000000932 -0.000001474 16 6 0.000000126 -0.000000660 0.000000009 17 6 -0.000000409 0.000001750 0.000000496 18 6 0.000000341 -0.000001064 -0.000001459 19 6 0.000000031 -0.000000395 -0.000000002 20 6 -0.000000422 0.000002064 0.000000630 21 6 0.000000153 -0.000001548 0.000003574 22 6 0.000000517 -0.000002469 -0.000001814 23 6 -0.000000201 0.000000989 0.000000343 24 6 0.000000124 -0.000000411 -0.000001355 25 6 -0.000000182 0.000000185 0.000004677 26 6 0.000000274 -0.000001194 -0.000001613 27 6 -0.000000164 0.000001019 -0.000000903 28 6 0.000000157 -0.000000558 -0.000001478 29 6 -0.000000296 0.000001664 -0.000000726 30 6 -0.000000108 0.000000887 -0.000001040 31 6 -0.000000344 0.000001500 -0.000000816 32 1 0.000000278 -0.000001171 -0.000001728 33 1 0.000000214 -0.000001285 0.000001268 34 1 0.000000388 -0.000002160 0.000000920 35 1 -0.000000284 0.000001782 -0.000002125 36 1 -0.000000197 0.000001370 -0.000002390 37 1 -0.000000009 0.000000617 -0.000003542 38 1 -0.000000330 0.000001347 0.000001636 39 1 -0.000000532 0.000002573 0.000000763 40 1 0.000000256 -0.000001231 -0.000000180 41 1 -0.000000638 0.000003129 0.000000877 42 1 0.000000395 -0.000002606 0.000003286 43 1 0.000000726 -0.000003341 -0.000001992 44 1 -0.000000388 0.000001062 0.000005478 45 1 0.000000516 -0.000002305 -0.000001974 46 1 -0.000000298 0.000001623 -0.000000692 47 1 0.000000285 -0.000001179 -0.000001669 48 1 -0.000000540 0.000002773 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001491 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 0.000000022 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= 7.64D-11 DEPred=-1.26D-11 R=-6.09D+00 Trust test=-6.09D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00221 0.00280 0.00365 0.00514 Eigenvalues --- 0.00560 0.00987 0.01243 0.01463 0.01515 Eigenvalues --- 0.01810 0.01912 0.01966 0.02066 0.02074 Eigenvalues --- 0.02135 0.02143 0.02159 0.02176 0.02186 Eigenvalues --- 0.02187 0.02206 0.02211 0.02221 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02305 0.02474 Eigenvalues --- 0.02520 0.02531 0.02918 0.03879 0.04390 Eigenvalues --- 0.04821 0.04952 0.05521 0.05613 0.05697 Eigenvalues --- 0.05845 0.05890 0.06485 0.06709 0.06965 Eigenvalues --- 0.07521 0.08073 0.08600 0.09342 0.12228 Eigenvalues --- 0.14346 0.14609 0.15775 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16018 Eigenvalues --- 0.16052 0.16080 0.16147 0.16916 0.17394 Eigenvalues --- 0.17797 0.18885 0.20113 0.21979 0.22237 Eigenvalues --- 0.22715 0.22841 0.23458 0.23803 0.24187 Eigenvalues --- 0.24285 0.24695 0.24877 0.24956 0.25012 Eigenvalues --- 0.25126 0.25664 0.25866 0.26580 0.27438 Eigenvalues --- 0.27872 0.28848 0.29321 0.30306 0.31032 Eigenvalues --- 0.32349 0.33014 0.33856 0.34450 0.34506 Eigenvalues --- 0.34518 0.34552 0.34823 0.35030 0.35225 Eigenvalues --- 0.35399 0.35416 0.35452 0.35475 0.35538 Eigenvalues --- 0.35563 0.35629 0.35785 0.35895 0.36038 Eigenvalues --- 0.36387 0.41224 0.41851 0.42484 0.42771 Eigenvalues --- 0.42964 0.44649 0.45137 0.45800 0.46306 Eigenvalues --- 0.46747 0.47125 0.47584 0.47678 0.47832 Eigenvalues --- 0.48786 0.49095 0.49855 0.50322 0.52341 Eigenvalues --- 0.53413 0.54317 0.56454 0.57127 0.61492 Eigenvalues --- 0.64661 0.66602 1.26697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.17751854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50049 0.49951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 -0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 -0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 -0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -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 0.000073 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.219998D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704268 2.570926 2 9 0 -3.564823 -1.109983 1.739311 3 9 0 -6.999546 -1.094734 -1.432824 4 8 0 -0.861946 0.278068 -1.256846 5 7 0 -2.124841 2.034350 0.723236 6 7 0 1.547885 -1.024376 0.235684 7 7 0 -1.821428 2.733849 -0.390119 8 7 0 -3.503571 3.733390 0.726718 9 7 0 8.642977 0.946338 -1.673453 10 6 0 -1.552120 -0.212991 -0.137298 11 6 0 -0.886019 -1.565473 0.263598 12 6 0 -1.425663 0.802117 1.021575 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803082 -2.517105 -0.931026 15 6 0 0.477279 -1.386071 0.874182 16 6 0 -3.962272 -0.887629 0.467556 17 6 0 -3.505736 -0.250987 -1.770248 18 6 0 2.648437 -0.970082 1.060242 19 6 0 -5.297760 -1.109812 0.177555 20 6 0 -4.837581 -0.460827 -2.112659 21 6 0 -3.129654 2.640724 1.372356 22 6 0 2.400716 -1.306933 2.367880 23 6 0 -5.712828 -0.887147 -1.126581 24 6 0 3.943319 -0.567490 0.493731 25 6 0 -2.678059 3.740846 -0.344514 26 6 0 5.121892 -0.592247 1.253811 27 6 0 4.010137 -0.145502 -0.841774 28 6 0 6.330837 -0.203723 0.702301 29 6 0 5.214312 0.244667 -1.404730 30 6 0 6.383952 0.218542 -0.633793 31 6 0 7.629342 0.619710 -1.207273 32 1 0 -1.530000 -2.010451 1.028560 33 1 0 -0.367226 1.031188 1.170270 34 1 0 -1.840328 0.404094 1.947705 35 1 0 -0.145410 -2.104228 -1.697320 36 1 0 -1.793417 -2.677835 -1.364703 37 1 0 -0.405312 -3.484076 -0.612451 38 1 0 -1.056708 1.232909 -1.319133 39 1 0 -2.797715 0.074432 -2.524079 40 1 0 -5.986096 -1.444438 0.944379 41 1 0 -5.195995 -0.299727 -3.123042 42 1 0 -3.543997 2.261821 2.296355 43 1 0 3.083541 -1.339286 3.204858 44 1 0 -2.698158 4.503508 -1.110937 45 1 0 5.101933 -0.923731 2.286716 46 1 0 3.099314 -0.127530 -1.429613 47 1 0 7.236917 -0.227475 1.298206 48 1 0 5.255669 0.571087 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064531 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119502 4.804418 7 N 5.922089 4.727467 6.523664 2.775371 1.349415 8 N 7.145106 4.948471 6.340051 4.780372 2.188069 9 N 9.346512 12.841565 15.776958 9.537489 11.084846 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377391 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251824 9.965666 4.387432 5.650166 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946303 3.793657 6.066197 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127946 5.860861 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630070 11.123665 5.183634 6.606423 25 C 7.063494 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715662 12.425770 6.547302 7.726297 27 C 4.971126 8.060536 11.066323 4.908043 6.696191 28 C 6.074675 9.991035 13.529663 7.470375 8.746880 29 C 6.288426 9.423018 12.287112 6.078149 7.848208 30 C 6.761767 10.313812 13.471494 7.272879 8.805580 31 C 8.186358 11.703996 14.730736 8.498303 10.043514 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269594 3.890121 7.435274 2.588982 2.072531 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948872 6.933125 2.526415 5.187009 36 H 4.785423 3.902684 5.441933 3.101071 5.164690 37 H 3.825410 4.598870 7.061579 3.844151 5.932442 38 H 5.198048 4.597158 6.383429 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850984 3.417572 6.092131 4.873799 2.130833 43 H 2.446577 6.811839 11.101196 6.171669 6.683346 44 H 7.998415 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686023 12.661359 7.040526 7.963729 46 H 4.900507 7.444327 10.145072 3.985717 6.049817 47 H 6.774614 10.846703 14.521968 8.507375 9.648262 48 H 7.112147 9.903588 12.408731 6.237575 8.161468 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693265 12.691222 0.000000 10 C 3.226064 2.969901 4.486492 10.375153 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424081 1.545775 13 C 4.665948 3.410363 4.382622 11.816240 1.533407 14 C 3.019354 5.376070 7.007813 10.088343 2.549511 15 C 1.297959 4.884286 6.486740 8.866182 2.552972 16 C 5.516728 4.293475 4.650956 12.916643 2.574844 17 C 5.491901 3.694711 4.702138 12.207955 2.546485 18 C 1.376248 5.983507 7.751200 6.861505 4.433054 19 C 6.846425 5.213528 5.193968 14.212605 3.864356 20 C 6.826894 4.719140 5.237662 13.560917 3.841579 21 C 6.050153 2.196917 1.323096 12.277733 3.593237 22 C 2.313746 6.462274 7.934663 7.770162 4.805989 23 C 7.388677 5.366282 5.446548 14.482743 4.329510 24 C 2.452232 6.701668 8.602792 5.392137 5.542898 25 C 6.395512 1.322852 1.352428 11.736320 4.116248 26 C 3.741236 7.872427 9.663725 4.830544 6.827990 27 C 2.827724 6.519341 8.600103 4.831874 5.607097 28 C 4.875226 8.733965 10.593255 3.508965 7.927548 29 C 4.212376 7.531739 9.628901 3.510028 6.899306 30 C 5.068370 8.585709 10.581505 2.591095 7.963288 31 C 6.462915 9.718765 11.720797 1.162525 9.281028 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960818 2.729207 4.163567 9.448689 2.159093 34 H 4.056049 3.300537 3.916810 11.104346 2.193421 35 H 2.787442 5.284392 7.157582 9.302809 2.826531 36 H 4.057027 5.498812 6.957189 11.052071 2.764093 37 H 3.253373 6.381020 7.967710 10.130441 3.498705 38 H 3.781097 1.923717 4.052783 9.710384 1.932044 39 H 5.263830 3.546748 4.945087 11.505356 2.707554 40 H 7.578889 6.048423 5.746321 15.052528 4.727222 41 H 7.568756 5.297089 5.826747 13.970366 4.711690 42 H 6.400994 3.226019 2.151955 12.884573 4.001866 43 H 3.357589 7.319359 8.675440 7.741403 5.824765 44 H 7.099280 2.102362 2.149127 11.899211 4.950428 45 H 4.104646 8.275039 9.908434 5.631970 7.117402 46 H 2.446319 5.786341 7.946985 5.651977 4.828376 47 H 5.842011 9.678507 11.461812 3.490787 8.905506 48 H 4.841937 7.678454 9.835800 3.492842 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567538 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566005 7.039518 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698407 8.332609 6.601811 4.727230 27 C 5.216369 5.823913 7.054960 5.366521 4.118810 28 C 7.357297 7.827959 9.436255 7.675434 5.974247 29 C 6.578294 7.091330 8.324561 6.637832 5.503837 30 C 7.539263 8.004429 9.437795 7.695815 6.303773 31 C 8.913465 9.327065 10.736870 9.001205 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615282 6.464019 41 H 5.625598 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352983 6.869398 8.599117 6.910998 4.857616 46 H 4.562622 5.229530 6.210443 4.602972 3.710318 47 H 8.297152 8.727936 10.419699 8.651789 6.871306 48 H 7.041767 7.527655 8.575419 6.965474 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287119 6.820680 4.493857 4.968094 22 C 6.653921 7.288710 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791932 1.469603 9.262377 9.160178 25 C 4.871493 4.318853 7.248293 5.537533 5.044197 26 C 9.122909 9.148625 2.509623 10.487867 10.513871 27 C 8.113224 7.573739 2.480287 9.413069 8.944087 28 C 10.318475 10.142677 3.778293 11.675642 11.520576 29 C 9.433835 8.741768 3.759709 10.716431 10.101457 30 C 10.463313 9.965837 4.270439 11.784957 11.338932 31 C 11.808584 11.183247 5.698989 13.115600 12.546373 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620969 5.466217 5.743500 34 H 2.891718 4.126244 4.777548 4.168834 5.120368 35 H 4.553596 3.838178 4.086076 5.572318 4.988962 36 H 3.356478 2.997682 5.341053 4.137352 3.839466 37 H 4.534304 4.626661 4.294584 5.495206 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665855 4.780473 7.093618 4.351196 5.340934 43 H 7.572337 8.327943 2.219235 8.914226 9.580806 44 H 5.757950 4.867452 7.953634 6.318821 5.497745 45 H 9.245023 9.539575 2.743361 10.613048 10.879463 46 H 7.351394 6.614980 2.666938 8.605738 7.973202 47 H 11.249338 11.172311 4.654271 12.615566 12.549181 48 H 9.774629 8.825223 4.627522 11.001998 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036203 8.844042 0.000000 24 C 7.816110 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943996 0.000000 26 C 8.863078 3.026007 11.097044 1.402629 9.064743 27 C 7.977596 3.773730 9.755367 1.402182 7.751318 28 C 9.901552 4.408750 12.200891 2.424060 9.890180 29 C 9.114552 4.955438 10.989119 2.424701 8.696945 30 C 10.019994 5.215676 12.157198 2.801043 9.726785 31 C 11.246999 6.620589 13.427234 4.229613 10.804091 32 H 4.930569 4.211798 4.837612 5.685543 6.023353 33 H 3.203506 3.816096 6.126253 4.646965 3.869982 34 H 2.644976 4.592452 5.110263 6.042235 4.134002 35 H 6.390867 4.862539 5.727405 4.886714 6.512241 36 H 6.128955 5.779473 4.315675 6.388856 6.559180 37 H 6.991042 4.636391 5.931112 5.351701 7.578698 38 H 3.677385 5.656734 5.119684 5.614997 3.141403 39 H 4.677418 7.270703 3.372761 7.413555 4.267014 40 H 5.003096 8.507871 2.161973 9.978246 6.284227 41 H 5.755399 9.427339 2.144303 9.832590 5.512390 42 H 1.081213 6.934028 5.131892 8.204533 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461786 44 H 3.134150 8.477140 6.176377 8.508773 1.081417 45 H 9.016674 2.729469 11.340678 2.164275 9.445101 46 H 7.369824 4.037323 8.850011 2.145964 7.037032 47 H 10.756293 5.069346 13.191309 3.407429 10.805223 48 H 9.440315 5.897361 11.142506 3.408302 8.796370 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137532 8.072389 7.516129 8.388233 33 H 5.724765 4.959257 6.827009 6.197000 7.035157 34 H 7.067297 6.504706 8.287848 7.812310 8.621911 35 H 6.224125 4.673022 7.163230 5.859141 7.011342 36 H 7.682955 6.353535 8.740551 7.592818 8.705894 37 H 6.511190 5.540294 7.606904 6.790538 7.733301 38 H 6.937314 5.272647 7.792684 6.348987 7.540693 39 H 8.799834 7.016079 9.685936 8.091631 9.375337 40 H 11.144925 10.237297 12.381632 11.568082 12.580707 41 H 11.211655 9.485823 12.145383 10.565200 11.855806 42 H 9.183149 8.526899 10.302052 9.719821 10.551063 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628703 8.166208 10.342563 8.990618 10.053523 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352672 3.259400 0.000000 34 H 9.983739 2.602145 1.779799 0.000000 35 H 8.252681 3.058808 4.254774 4.738210 0.000000 36 H 9.984337 2.498500 4.713487 4.524659 1.776397 37 H 9.041601 2.475765 4.854601 4.871503 1.774394 38 H 8.708387 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309882 4.524474 4.584989 3.530554 40 H 13.938094 4.492688 6.144220 4.648776 6.444184 41 H 13.000185 5.796715 6.597035 6.121139 5.549533 42 H 11.824359 4.890378 3.588091 2.544640 6.823651 43 H 6.630903 5.145046 4.654728 5.372550 5.919680 44 H 11.034058 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837137 5.914378 7.076230 6.693334 46 H 4.596625 5.569430 4.485412 6.007410 3.808836 47 H 2.673788 8.950449 7.708670 9.122341 8.184994 48 H 2.674431 8.045499 6.697146 8.343845 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150832 4.694774 2.413518 0.000000 40 H 4.942842 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392815 7.164345 4.507441 5.345858 4.639832 43 H 6.815961 5.598577 6.650138 8.331176 9.347680 44 H 7.242558 8.325091 3.665314 4.650118 7.100205 45 H 7.997224 6.729805 7.455340 9.302930 11.181117 46 H 5.517888 4.921032 4.374417 6.001133 9.482339 47 H 9.728426 8.524067 8.818582 10.742199 13.283608 48 H 7.835695 7.198990 6.444925 8.069137 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597211 0.000000 44 H 5.775709 4.165362 9.283985 0.000000 45 H 11.649128 9.214116 2.256008 10.091600 0.000000 46 H 8.468147 7.982821 4.790294 7.426894 4.295988 47 H 13.195831 11.109501 4.703400 11.264630 2.453586 48 H 10.510195 10.134665 6.341530 8.971604 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333743900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000607 -0.000002758 -0.000001891 2 9 0.000000400 -0.000001986 -0.000000374 3 9 -0.000000260 0.000001271 0.000000412 4 8 -0.000000325 0.000001286 0.000000568 5 7 0.000000094 -0.000000896 0.000002772 6 7 0.000000155 -0.000000208 -0.000001348 7 7 -0.000000198 0.000000282 0.000003379 8 7 0.000000029 -0.000000890 0.000004834 9 7 -0.000000378 0.000002068 -0.000000714 10 6 -0.000000024 0.000000044 0.000000188 11 6 0.000000042 -0.000000299 -0.000001383 12 6 0.000000140 -0.000001126 0.000001292 13 6 -0.000000104 0.000000384 0.000000213 14 6 -0.000000086 0.000000930 -0.000002434 15 6 0.000000234 -0.000000984 -0.000001470 16 6 0.000000104 -0.000000670 -0.000000024 17 6 -0.000000323 0.000001732 0.000000625 18 6 0.000000147 -0.000001050 -0.000001528 19 6 0.000000173 -0.000000385 0.000000101 20 6 -0.000000420 0.000002073 0.000000618 21 6 0.000000235 -0.000001633 0.000003582 22 6 0.000000597 -0.000002487 -0.000001787 23 6 -0.000000260 0.000000991 0.000000290 24 6 0.000000143 -0.000000413 -0.000001319 25 6 -0.000000217 0.000000303 0.000004628 26 6 0.000000274 -0.000001200 -0.000001602 27 6 -0.000000178 0.000001007 -0.000000914 28 6 0.000000182 -0.000000567 -0.000001368 29 6 -0.000000354 0.000001653 -0.000000802 30 6 -0.000000176 0.000000871 -0.000001005 31 6 -0.000000203 0.000001541 -0.000000883 32 1 0.000000288 -0.000001160 -0.000001743 33 1 0.000000207 -0.000001275 0.000001269 34 1 0.000000420 -0.000002161 0.000000891 35 1 -0.000000281 0.000001787 -0.000002119 36 1 -0.000000189 0.000001381 -0.000002381 37 1 -0.000000012 0.000000621 -0.000003528 38 1 -0.000000297 0.000001351 0.000001615 39 1 -0.000000524 0.000002569 0.000000759 40 1 0.000000226 -0.000001231 -0.000000202 41 1 -0.000000655 0.000003133 0.000000852 42 1 0.000000434 -0.000002583 0.000003224 43 1 0.000000715 -0.000003335 -0.000001982 44 1 -0.000000380 0.000001071 0.000005450 45 1 0.000000515 -0.000002269 -0.000001978 46 1 -0.000000288 0.000001596 -0.000000693 47 1 0.000000286 -0.000001137 -0.000001682 48 1 -0.000000516 0.000002756 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005450 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000027 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 Trust test= 0.00D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00187 0.00273 0.00361 0.00535 Eigenvalues --- 0.00564 0.00990 0.01248 0.01476 0.01515 Eigenvalues --- 0.01809 0.01914 0.01977 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02169 0.02176 0.02186 Eigenvalues --- 0.02187 0.02207 0.02211 0.02223 0.02240 Eigenvalues --- 0.02251 0.02270 0.02278 0.02305 0.02477 Eigenvalues --- 0.02521 0.02534 0.02918 0.03894 0.04360 Eigenvalues --- 0.04845 0.04966 0.05526 0.05618 0.05694 Eigenvalues --- 0.05839 0.05900 0.06505 0.06707 0.06979 Eigenvalues --- 0.07512 0.08146 0.08591 0.09350 0.12382 Eigenvalues --- 0.14647 0.14718 0.15763 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16009 0.16017 Eigenvalues --- 0.16052 0.16080 0.16157 0.16952 0.17370 Eigenvalues --- 0.17833 0.18896 0.20141 0.21980 0.22187 Eigenvalues --- 0.22758 0.22831 0.23447 0.23916 0.24140 Eigenvalues --- 0.24251 0.24703 0.24850 0.24949 0.25011 Eigenvalues --- 0.25140 0.25671 0.25870 0.26608 0.27409 Eigenvalues --- 0.27922 0.28857 0.29340 0.30291 0.31097 Eigenvalues --- 0.32308 0.33044 0.33578 0.34449 0.34501 Eigenvalues --- 0.34521 0.34554 0.34818 0.35076 0.35302 Eigenvalues --- 0.35401 0.35415 0.35465 0.35467 0.35542 Eigenvalues --- 0.35565 0.35629 0.35770 0.35916 0.36045 Eigenvalues --- 0.36288 0.41269 0.41902 0.42488 0.42794 Eigenvalues --- 0.42965 0.44671 0.45174 0.45779 0.46283 Eigenvalues --- 0.46740 0.47048 0.47597 0.47673 0.47880 Eigenvalues --- 0.48794 0.49082 0.49804 0.50279 0.52327 Eigenvalues --- 0.53436 0.54268 0.56500 0.57136 0.61510 Eigenvalues --- 0.64701 0.66406 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.63127952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60642 0.39358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.988340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704316 2.570913 2 9 0 -3.564815 -1.109967 1.739320 3 9 0 -6.999561 -1.094712 -1.432790 4 8 0 -0.861950 0.278044 -1.256866 5 7 0 -2.124815 2.034347 0.723218 6 7 0 1.547878 -1.024385 0.235681 7 7 0 -1.821409 2.733835 -0.390147 8 7 0 -3.503524 3.733404 0.726707 9 7 0 8.642959 0.946404 -1.673423 10 6 0 -1.552118 -0.213003 -0.137309 11 6 0 -0.886024 -1.565488 0.263590 12 6 0 -1.425644 0.802110 1.021557 13 6 0 -3.028449 -0.454672 -0.474032 14 6 0 -0.803092 -2.517123 -0.931032 15 6 0 0.477274 -1.386093 0.874174 16 6 0 -3.962271 -0.887618 0.467567 17 6 0 -3.505746 -0.250996 -1.770245 18 6 0 2.648431 -0.970100 1.060239 19 6 0 -5.297763 -1.109792 0.177577 20 6 0 -4.837595 -0.460829 -2.112645 21 6 0 -3.129610 2.640738 1.372348 22 6 0 2.400712 -1.306974 2.367872 23 6 0 -5.712838 -0.887133 -1.126558 24 6 0 3.943311 -0.567492 0.493735 25 6 0 -2.678028 3.740842 -0.344537 26 6 0 5.121882 -0.592245 1.253817 27 6 0 4.010127 -0.145489 -0.841766 28 6 0 6.330825 -0.203705 0.702313 29 6 0 5.214300 0.244696 -1.404715 30 6 0 6.383938 0.218575 -0.633776 31 6 0 7.629326 0.619760 -1.207249 32 1 0 -1.530009 -2.010461 1.028552 33 1 0 -0.367205 1.031173 1.170242 34 1 0 -1.840306 0.404095 1.947693 35 1 0 -0.145415 -2.104252 -1.697326 36 1 0 -1.793428 -2.677846 -1.364712 37 1 0 -0.405332 -3.484097 -0.612454 38 1 0 -1.056706 1.232886 -1.319157 39 1 0 -2.797728 0.074411 -2.524084 40 1 0 -5.986097 -1.444407 0.944408 41 1 0 -5.196015 -0.299733 -3.123028 42 1 0 -3.543945 2.261847 2.296356 43 1 0 3.083538 -1.339339 3.204849 44 1 0 -2.698129 4.503499 -1.110965 45 1 0 5.101924 -0.923738 2.286719 46 1 0 3.099306 -0.127521 -1.429606 47 1 0 7.236903 -0.227452 1.298220 48 1 0 5.255656 0.571127 -2.438469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601782 4.267222 6.291716 0.000000 5 N 5.064550 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329905 8.709045 3.119501 4.804395 7 N 5.922113 4.727463 6.523659 2.775369 1.349415 8 N 7.145124 4.948473 6.340063 4.780375 2.188069 9 N 9.346511 12.841542 15.776961 9.537479 11.084785 10 C 3.853965 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092119 6.361970 2.389765 3.834667 12 C 3.662132 2.957579 6.378895 2.404913 1.447844 13 C 5.010137 2.369816 4.135046 2.417317 2.906058 14 C 3.915722 4.091208 6.377401 2.814710 5.019898 15 C 1.747557 4.142850 7.830073 3.017317 4.300356 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249767 3.613636 3.610052 2.744650 3.653371 18 C 2.535651 6.251810 9.965665 4.387438 5.650147 19 C 6.530187 2.332842 2.342995 4.864171 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650505 21 C 5.946318 3.793660 6.066210 4.199687 1.341154 22 C 1.711045 6.001783 10.141756 5.127959 5.860862 23 C 7.489513 3.588442 1.338851 4.990565 4.983034 24 C 3.976363 7.630053 11.123664 5.183634 6.606390 25 C 7.063516 5.353428 6.575905 4.015153 2.087647 26 C 4.700494 8.715644 12.425768 6.547303 7.726263 27 C 4.971126 8.060519 11.066326 4.908036 6.696147 28 C 6.074675 9.991015 13.529662 7.470373 8.746837 29 C 6.288426 9.423000 12.287115 6.078139 7.848156 30 C 6.761767 10.313791 13.471496 7.272872 8.805529 31 C 8.186358 11.703974 14.730738 8.498294 10.043457 32 H 2.768738 2.335919 6.067356 3.302528 4.099694 33 H 3.269620 3.890120 7.435275 2.588982 2.072531 34 H 3.396712 2.304286 6.347598 3.352949 2.058642 35 H 4.379219 4.948882 6.933143 2.526413 5.187009 36 H 4.785416 3.902701 5.441946 3.101059 5.164691 37 H 3.825394 4.598877 7.061584 3.844148 5.932442 38 H 5.198069 4.597157 6.383428 0.976490 2.440183 39 H 6.457650 4.490856 4.495906 2.322616 3.852159 40 H 6.933463 2.570281 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.753999 5.447366 42 H 5.850994 3.417579 6.092150 4.873803 2.130833 43 H 2.446576 6.811826 11.101190 6.171685 6.683351 44 H 7.998439 6.355019 7.067238 4.609480 3.128838 45 H 4.431603 8.686005 12.661355 7.040530 7.963703 46 H 4.900507 7.444313 10.145077 3.985708 6.049773 47 H 6.774614 10.846682 14.521965 8.507374 9.648219 48 H 7.112147 9.903570 12.408737 6.237562 8.161411 6 7 8 9 10 6 N 0.000000 7 N 5.086057 0.000000 8 N 6.956603 2.253000 0.000000 9 N 7.607158 10.693209 12.691140 0.000000 10 C 3.226056 2.969899 4.486495 10.375137 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577083 2.425098 3.605136 10.424035 1.545775 13 C 4.665944 3.410360 4.382630 11.816230 1.533407 14 C 3.019363 5.376066 7.007818 10.088362 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552973 16 C 5.516722 4.293471 4.650962 12.916629 2.574844 17 C 5.491902 3.694709 4.702151 12.207955 2.546485 18 C 1.376248 5.983496 7.751177 6.861506 4.433049 19 C 6.846421 5.213523 5.193976 14.212596 3.864356 20 C 6.826896 4.719137 5.237676 13.560920 3.841579 21 C 6.050127 2.196917 1.323096 12.277657 3.593241 22 C 2.313746 6.462284 7.934661 7.770162 4.805993 23 C 7.388676 5.366277 5.446561 14.482742 4.329510 24 C 2.452232 6.701643 8.602752 5.392137 5.542889 25 C 6.395492 1.322853 1.352428 11.736250 4.116249 26 C 3.741236 7.872403 9.663680 4.830544 6.827982 27 C 2.827723 6.519301 8.600051 4.831874 5.607084 28 C 4.875227 8.733930 10.593198 3.508965 7.927537 29 C 4.212376 7.531691 9.628837 3.510028 6.899291 30 C 5.068371 8.585664 10.581439 2.591095 7.963274 31 C 6.462915 9.718713 11.720722 1.162525 9.281012 32 H 3.327819 4.960440 6.080942 10.933114 2.142563 33 H 2.960788 2.729209 4.163565 9.448633 2.159093 34 H 4.056024 3.300537 3.916810 11.104297 2.193421 35 H 2.787449 5.284388 7.157588 9.302827 2.826533 36 H 4.057033 5.498804 6.957197 11.052088 2.764091 37 H 3.253390 6.381017 7.967714 10.130477 3.498705 38 H 3.781091 1.923715 4.052786 9.710359 1.932044 39 H 5.263834 3.546748 4.945100 11.505360 2.707553 40 H 7.578885 6.048418 5.746328 15.052517 4.727223 41 H 7.568761 5.297087 5.826763 13.970376 4.711690 42 H 6.400966 3.226019 2.151955 12.884493 4.001872 43 H 3.357589 7.319375 8.675442 7.741403 5.824771 44 H 7.099262 2.102362 2.149127 11.899141 4.950428 45 H 4.104647 8.275023 9.908398 5.631970 7.117396 46 H 2.446318 5.786300 7.946936 5.651978 4.828362 47 H 5.842011 9.678473 11.461754 3.490787 8.905495 48 H 4.841937 7.678397 9.835729 3.492843 7.228830 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819919 4.485908 17 C 3.567536 3.637309 1.396233 3.625458 4.913842 18 C 3.671718 4.443007 5.903102 4.274512 2.218466 19 C 4.436045 4.400112 2.450218 4.838560 5.823457 20 C 4.741485 4.802046 2.440923 4.679933 6.166444 21 C 4.894421 2.531226 3.605678 6.109155 5.428919 22 C 3.911198 4.571849 6.186972 4.755165 2.436598 23 C 5.068610 5.084091 2.796205 5.176939 6.524521 24 C 4.936744 5.565976 7.039512 5.325352 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166254 6.698378 8.332603 6.601821 4.727230 27 C 5.216369 5.823876 7.054954 5.366535 4.118810 28 C 7.357299 7.827924 9.436248 7.675448 5.974248 29 C 6.578295 7.091288 8.324553 6.637848 5.503837 30 C 7.539264 8.004387 9.437786 7.695831 6.303773 31 C 8.913466 9.327021 10.736861 9.001223 7.714118 32 H 1.094479 2.814515 2.631266 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146776 2.577591 34 H 2.761542 1.089995 2.830886 4.230412 3.119037 35 H 2.164245 4.180700 3.539696 1.090966 2.741551 36 H 2.170735 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778561 3.744709 39 H 3.756994 3.870882 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615294 6.464015 41 H 5.625596 5.710283 3.426299 5.386969 7.024529 42 H 5.083815 2.871087 3.914110 6.384893 5.612510 43 H 4.945662 5.448420 7.188405 5.796428 3.496690 44 H 6.481182 4.457258 5.009815 7.274109 6.979344 45 H 6.352985 6.869376 8.599112 6.911007 4.857617 46 H 4.562622 5.229492 6.210437 4.602986 3.710317 47 H 8.297153 8.727902 10.419691 8.651803 6.871306 48 H 7.041767 7.527609 8.575410 6.965492 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637729 6.811948 0.000000 19 C 1.384556 2.782601 7.996287 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736476 4.287131 6.820654 4.493867 4.968109 22 C 6.653914 7.288714 1.372863 8.006422 8.554770 23 C 2.367640 2.385427 8.642904 1.386590 1.385696 24 C 7.912105 7.791933 1.469603 9.262370 9.160181 25 C 4.871493 4.318858 7.248278 5.537533 5.044202 26 C 9.122899 9.148626 2.509623 10.487858 10.513873 27 C 8.113215 7.573741 2.480287 9.413064 8.944091 28 C 10.318463 10.142677 3.778293 11.675633 11.520578 29 C 9.433824 8.741769 3.759709 10.716425 10.101462 30 C 10.463301 9.965837 4.270439 11.784948 11.338936 31 C 11.808571 11.183247 5.698989 13.115592 12.546376 32 H 2.737039 3.851301 4.306125 3.966275 4.817531 33 H 4.135216 4.487857 3.620946 5.466216 5.743501 34 H 2.891718 4.126245 4.777525 4.168834 5.120369 35 H 4.553609 3.838190 4.086078 5.572334 4.988977 36 H 3.356493 2.997681 5.341057 4.137368 3.839469 37 H 4.534310 4.626661 4.294596 5.495212 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648321 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665869 4.780490 7.093587 4.351213 5.340953 43 H 7.572330 8.327947 2.219235 8.914217 9.580807 44 H 5.757948 4.867455 7.953623 6.318819 5.497748 45 H 9.245012 9.539576 2.743361 10.613039 10.879464 46 H 7.351387 6.614982 2.666937 8.605734 7.973207 47 H 11.249325 11.172311 4.654271 12.615555 12.549183 48 H 9.774619 8.825223 4.627522 11.001993 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036216 8.844038 0.000000 24 C 7.816068 2.537485 9.796364 0.000000 25 C 2.088504 7.657102 5.589257 7.943965 0.000000 26 C 8.863033 3.026007 11.097041 1.402629 9.064710 27 C 7.977545 3.773730 9.755368 1.402182 7.751273 28 C 9.901496 4.408750 12.200888 2.424060 9.890135 29 C 9.114490 4.955438 10.989120 2.424701 8.696887 30 C 10.019931 5.215676 12.157197 2.801043 9.726729 31 C 11.246928 6.620589 13.427233 4.229613 10.804026 32 H 4.930575 4.211797 4.837606 5.685545 6.023355 33 H 3.203503 3.816099 6.126254 4.646928 3.869983 34 H 2.644977 4.592444 5.110264 6.042201 4.134003 35 H 6.390872 4.862535 5.727422 4.886723 6.512242 36 H 6.128965 5.779471 4.315686 6.388865 6.559179 37 H 6.991047 4.636388 5.931117 5.351723 7.578699 38 H 3.677388 5.656749 5.119682 5.614990 3.141404 39 H 4.677431 7.270710 3.372761 7.413560 4.267021 40 H 5.003104 8.507861 2.161972 9.978237 6.284226 41 H 5.755414 9.427342 2.144303 9.832596 5.512397 42 H 1.081213 6.934014 5.131911 8.204487 3.148262 43 H 7.602781 1.080661 9.815386 2.947048 8.461797 44 H 3.134150 8.477150 6.176377 8.508745 1.081417 45 H 9.016636 2.729469 11.340674 2.164275 9.445077 46 H 7.369776 4.037323 8.850013 2.145964 7.036987 47 H 10.756236 5.069346 13.191305 3.407429 10.805178 48 H 9.440249 5.897362 11.142509 3.408302 8.796305 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516131 8.388235 33 H 5.724731 4.959208 6.826967 6.196946 7.035107 34 H 7.067263 6.504667 8.287808 7.812266 8.621867 35 H 6.224133 4.673036 7.163241 5.859157 7.011356 36 H 7.682964 6.353546 8.740563 7.592832 8.705908 37 H 6.511211 5.540322 7.606931 6.790570 7.733332 38 H 6.937308 5.272629 7.792672 6.348964 7.540674 39 H 8.799840 7.016084 9.685941 8.091636 9.375342 40 H 11.144914 10.237290 12.381620 11.568074 12.580697 41 H 11.211661 9.485832 12.145390 10.565210 11.855814 42 H 9.183098 8.526845 10.301990 9.719757 10.550995 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628674 8.166165 10.342521 8.990562 10.053468 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352618 3.259405 0.000000 34 H 9.983692 2.602149 1.779799 0.000000 35 H 8.252698 3.058808 4.254765 4.738208 0.000000 36 H 9.984352 2.498501 4.713483 4.524664 1.776397 37 H 9.041635 2.475764 4.854598 4.871503 1.774394 38 H 8.708364 4.031755 2.590986 3.460236 3.479936 39 H 10.524016 4.309875 4.524475 4.584990 3.530562 40 H 13.938083 4.492685 6.144220 4.648776 6.444200 41 H 13.000194 5.796706 6.597036 6.121141 5.549548 42 H 11.824284 4.890386 3.588087 2.544640 6.823659 43 H 6.630903 5.145044 4.654737 5.372544 5.919674 44 H 11.033994 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914353 7.076202 6.693339 46 H 4.596625 5.569430 4.485362 6.007372 3.808852 47 H 2.673788 8.950452 7.708630 9.122302 8.185004 48 H 2.674431 8.045500 6.697089 8.343799 6.072768 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979781 4.813901 0.000000 39 H 3.150822 4.694770 2.413518 0.000000 40 H 4.942862 6.142401 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392831 7.164352 4.507444 5.345872 4.639847 43 H 6.815958 5.598571 6.650157 8.331184 9.347668 44 H 7.242553 8.325090 3.665313 4.650123 7.100202 45 H 7.997232 6.729822 7.455340 9.302936 11.181104 46 H 5.517899 4.921059 4.374395 6.001138 9.482334 47 H 9.728438 8.524094 8.818572 10.742204 13.283595 48 H 7.835710 7.199025 6.444897 8.069141 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217776 0.000000 43 H 10.472525 7.597198 0.000000 44 H 5.775713 4.165363 9.284001 0.000000 45 H 11.649133 9.214070 2.256007 10.091580 0.000000 46 H 8.468157 7.982772 4.790294 7.426851 4.295988 47 H 13.195837 11.109436 4.703400 11.264588 2.453586 48 H 10.510206 10.134598 6.341531 8.971538 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339418391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2256 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3375 2812. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000604 -0.000002730 -0.000001870 2 9 0.000000401 -0.000002011 -0.000000313 3 9 -0.000000284 0.000001263 0.000000377 4 8 -0.000000197 0.000001282 0.000000562 5 7 0.000000070 -0.000000835 0.000002709 6 7 0.000000018 -0.000000242 -0.000001313 7 7 -0.000000141 0.000000363 0.000003420 8 7 -0.000000001 -0.000000954 0.000004816 9 7 -0.000000418 0.000002034 -0.000000706 10 6 -0.000000051 0.000000076 0.000000234 11 6 0.000000149 -0.000000360 -0.000001396 12 6 0.000000236 -0.000001209 0.000001219 13 6 -0.000000090 0.000000371 0.000000267 14 6 -0.000000128 0.000000952 -0.000002419 15 6 0.000000230 -0.000000887 -0.000001515 16 6 0.000000159 -0.000000632 -0.000000057 17 6 -0.000000384 0.000001759 0.000000537 18 6 0.000000340 -0.000001089 -0.000001470 19 6 0.000000001 -0.000000404 -0.000000039 20 6 -0.000000429 0.000002069 0.000000614 21 6 0.000000185 -0.000001576 0.000003522 22 6 0.000000496 -0.000002442 -0.000001804 23 6 -0.000000148 0.000000977 0.000000432 24 6 0.000000103 -0.000000412 -0.000001354 25 6 -0.000000188 0.000000233 0.000004667 26 6 0.000000308 -0.000001168 -0.000001622 27 6 -0.000000166 0.000001020 -0.000000912 28 6 0.000000128 -0.000000559 -0.000001467 29 6 -0.000000306 0.000001648 -0.000000728 30 6 -0.000000145 0.000000861 -0.000001007 31 6 -0.000000227 0.000001549 -0.000000869 32 1 0.000000300 -0.000001174 -0.000001725 33 1 0.000000217 -0.000001291 0.000001274 34 1 0.000000388 -0.000002150 0.000000909 35 1 -0.000000285 0.000001779 -0.000002129 36 1 -0.000000190 0.000001367 -0.000002387 37 1 -0.000000006 0.000000615 -0.000003550 38 1 -0.000000343 0.000001362 0.000001640 39 1 -0.000000539 0.000002585 0.000000761 40 1 0.000000274 -0.000001239 -0.000000174 41 1 -0.000000644 0.000003136 0.000000864 42 1 0.000000398 -0.000002584 0.000003251 43 1 0.000000725 -0.000003336 -0.000001987 44 1 -0.000000393 0.000001078 0.000005480 45 1 0.000000519 -0.000002291 -0.000001953 46 1 -0.000000293 0.000001611 -0.000000708 47 1 0.000000284 -0.000001168 -0.000001661 48 1 -0.000000536 0.000002753 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001490 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 0.000000023 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -1.18D-10 DEPred=-4.99D-12 R= 2.37D+01 Trust test= 2.37D+01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00174 0.00274 0.00368 0.00529 Eigenvalues --- 0.00563 0.00989 0.01250 0.01468 0.01515 Eigenvalues --- 0.01808 0.01914 0.01973 0.02066 0.02074 Eigenvalues --- 0.02136 0.02143 0.02162 0.02175 0.02186 Eigenvalues --- 0.02187 0.02207 0.02211 0.02222 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02305 0.02475 Eigenvalues --- 0.02520 0.02533 0.02918 0.03889 0.04377 Eigenvalues --- 0.04862 0.04961 0.05525 0.05617 0.05697 Eigenvalues --- 0.05852 0.05895 0.06471 0.06708 0.06972 Eigenvalues --- 0.07530 0.08107 0.08595 0.09344 0.12375 Eigenvalues --- 0.14559 0.14795 0.15775 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16017 Eigenvalues --- 0.16056 0.16080 0.16149 0.16945 0.17414 Eigenvalues --- 0.17800 0.18893 0.20199 0.21978 0.22240 Eigenvalues --- 0.22770 0.22870 0.23451 0.23867 0.24179 Eigenvalues --- 0.24279 0.24702 0.24876 0.24959 0.25013 Eigenvalues --- 0.25136 0.25671 0.25871 0.26620 0.27439 Eigenvalues --- 0.27974 0.28869 0.29375 0.30356 0.31126 Eigenvalues --- 0.32424 0.33034 0.33737 0.34449 0.34505 Eigenvalues --- 0.34525 0.34554 0.34820 0.35074 0.35259 Eigenvalues --- 0.35401 0.35414 0.35464 0.35473 0.35542 Eigenvalues --- 0.35569 0.35630 0.35783 0.35915 0.36044 Eigenvalues --- 0.36345 0.41241 0.41861 0.42490 0.42810 Eigenvalues --- 0.42957 0.44717 0.45171 0.45785 0.46311 Eigenvalues --- 0.46751 0.47060 0.47606 0.47676 0.47862 Eigenvalues --- 0.48791 0.49108 0.49795 0.50340 0.52392 Eigenvalues --- 0.53429 0.54331 0.56487 0.57133 0.61481 Eigenvalues --- 0.64708 0.66509 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.46980798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90645835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 0.00000 -0.00001 -0.00001 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 -0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00002 -0.00002 2.10649 D14 -2.09125 -0.00000 0.00000 -0.00002 -0.00002 -2.09127 D15 -0.03080 -0.00000 0.00000 -0.00002 -0.00002 -0.03082 D16 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00001 0.00001 -3.10403 D19 0.04491 0.00000 0.00000 0.00001 0.00001 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91895 -0.00000 0.00000 -0.00001 -0.00001 -0.91897 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24783 D32 -2.98657 -0.00000 0.00000 -0.00001 -0.00001 -2.98659 D33 -2.98953 -0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22604 -0.00000 0.00000 -0.00001 -0.00001 1.22602 D36 1.17758 -0.00000 0.00000 -0.00001 -0.00001 1.17756 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89004 -0.00000 0.00000 -0.00001 -0.00001 -0.89006 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 -0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12605 0.00000 0.00000 -0.00001 -0.00001 1.12604 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06562 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 -0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 -0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92546 -0.00000 0.00000 -0.00003 -0.00003 1.92542 D64 -1.24353 -0.00000 0.00000 -0.00003 -0.00003 -1.24357 D65 -2.17934 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-0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13941 0.00000 0.00000 0.00001 0.00001 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05331 0.00000 0.00000 -0.00001 -0.00001 -3.05332 D90 0.08879 -0.00000 0.00000 -0.00001 -0.00001 0.08877 D91 0.09218 -0.00000 0.00000 -0.00001 -0.00001 0.09217 D92 -3.04891 -0.00000 0.00000 -0.00002 -0.00002 -3.04892 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00000 -0.00000 0.01130 D103 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 0.00000 0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13283 -0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.101673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704242 2.570930 2 9 0 -3.564827 -1.109998 1.739303 3 9 0 -6.999538 -1.094742 -1.432846 4 8 0 -0.861944 0.278087 -1.256834 5 7 0 -2.124857 2.034349 0.723254 6 7 0 1.547889 -1.024372 0.235683 7 7 0 -1.821441 2.733860 -0.390094 8 7 0 -3.503601 3.733378 0.726736 9 7 0 8.642990 0.946292 -1.673472 10 6 0 -1.552121 -0.212982 -0.137291 11 6 0 -0.886015 -1.565464 0.263599 12 6 0 -1.425673 0.802119 1.021588 13 6 0 -3.028445 -0.454664 -0.474034 14 6 0 -0.803075 -2.517091 -0.931030 15 6 0 0.477282 -1.386059 0.874182 16 6 0 -3.962272 -0.887636 0.467548 17 6 0 -3.505730 -0.250975 -1.770250 18 6 0 2.648441 -0.970072 1.060241 19 6 0 -5.297758 -1.109824 0.177540 20 6 0 -4.837573 -0.460820 -2.112667 21 6 0 -3.129680 2.640710 1.372370 22 6 0 2.400717 -1.306910 2.367882 23 6 0 -5.712822 -0.887151 -1.126596 24 6 0 3.943325 -0.567490 0.493728 25 6 0 -2.678080 3.740849 -0.344488 26 6 0 5.121892 -0.592217 1.253816 27 6 0 4.010149 -0.145540 -0.841790 28 6 0 6.330839 -0.203706 0.702302 29 6 0 5.214326 0.244617 -1.404749 30 6 0 6.383961 0.218520 -0.633804 31 6 0 7.629354 0.619674 -1.207289 32 1 0 -1.529995 -2.010448 1.028559 33 1 0 -0.367239 1.031194 1.170288 34 1 0 -1.840340 0.404088 1.947715 35 1 0 -0.145407 -2.104206 -1.697324 36 1 0 -1.793410 -2.677825 -1.364706 37 1 0 -0.405299 -3.484061 -0.612460 38 1 0 -1.056710 1.232927 -1.319115 39 1 0 -2.797708 0.074453 -2.524076 40 1 0 -5.986095 -1.444458 0.944359 41 1 0 -5.195984 -0.299713 -3.123051 42 1 0 -3.544029 2.261797 2.296362 43 1 0 3.083541 -1.339259 3.204861 44 1 0 -2.698179 4.503517 -1.110905 45 1 0 5.101928 -0.923669 2.286732 46 1 0 3.099330 -0.127590 -1.429634 47 1 0 7.236915 -0.227435 1.298214 48 1 0 5.255688 0.571006 -2.438516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433146 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601755 4.267222 6.291717 0.000000 5 N 5.064516 3.604551 6.180816 2.932602 0.000000 6 N 2.560083 5.329922 8.709044 3.119503 4.804432 7 N 5.922073 4.727469 6.523666 2.775372 1.349415 8 N 7.145092 4.948468 6.340041 4.780370 2.188069 9 N 9.346512 12.841579 15.776958 9.537498 11.084886 10 C 3.853948 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389765 3.834667 12 C 3.662100 2.957581 6.378895 2.404912 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906055 14 C 3.915738 4.091193 6.377386 2.814717 5.019897 15 C 1.747558 4.142860 7.830076 3.017306 4.300361 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249761 3.613637 3.610052 2.744651 3.653365 18 C 2.535651 6.251832 9.965667 4.387430 5.650175 19 C 6.530196 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133287 4.650499 21 C 5.946291 3.793653 6.066188 4.199682 1.341154 22 C 1.711045 6.001800 10.141763 5.127937 5.860857 23 C 7.489519 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630079 11.123665 5.183635 6.606442 25 C 7.063478 5.353430 6.575900 4.015152 2.087647 26 C 4.700494 8.715669 12.425770 6.547297 7.726301 27 C 4.971127 8.060551 11.066325 4.908056 6.696236 28 C 6.074675 9.991043 13.529662 7.470373 8.746893 29 C 6.288426 9.423034 12.287113 6.078162 7.848258 30 C 6.761768 10.313825 13.471495 7.272885 8.805614 31 C 8.186359 11.704010 14.730736 8.498310 10.043552 32 H 2.768742 2.335918 6.067367 3.302529 4.099690 33 H 3.269576 3.890122 7.435274 2.588981 2.072530 34 H 3.396690 2.304289 6.347598 3.352949 2.058642 35 H 4.379236 4.948867 6.933115 2.526416 5.187009 36 H 4.785428 3.902675 5.441927 3.101078 5.164690 37 H 3.825422 4.598868 7.061577 3.844152 5.932442 38 H 5.198035 4.597159 6.383430 0.976490 2.440182 39 H 6.457640 4.490856 4.495906 2.322618 3.852152 40 H 6.933475 2.570279 2.607772 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447360 42 H 5.850974 3.417565 6.092118 4.873796 2.130833 43 H 2.446576 6.811844 11.101198 6.171660 6.683339 44 H 7.998399 6.355023 7.067237 4.609480 3.128838 45 H 4.431604 8.686026 12.661359 7.040515 7.963715 46 H 4.900508 7.444345 10.145074 3.985741 6.049880 47 H 6.774614 10.846710 14.521967 8.507370 9.648266 48 H 7.112148 9.903607 12.408733 6.237596 8.161532 6 7 8 9 10 6 N 0.000000 7 N 5.086087 0.000000 8 N 6.956642 2.253000 0.000000 9 N 7.607158 10.693305 12.691278 0.000000 10 C 3.226069 2.969902 4.486489 10.375165 0.000000 11 C 2.493481 4.448204 5.928237 10.043062 1.560005 12 C 3.577120 2.425098 3.605136 10.424112 1.545775 13 C 4.665951 3.410365 4.382616 11.816248 1.533407 14 C 3.019348 5.376073 7.007809 10.088329 2.549511 15 C 1.297959 4.884286 6.486741 8.866182 2.552971 16 C 5.516732 4.293477 4.650950 12.916652 2.574844 17 C 5.491901 3.694712 4.702129 12.207957 2.546485 18 C 1.376248 5.983512 7.751212 6.861506 4.433056 19 C 6.846428 5.213530 5.193960 14.212612 3.864356 20 C 6.826893 4.719141 5.237651 13.560916 3.841579 21 C 6.050169 2.196917 1.323096 12.277784 3.593234 22 C 2.313746 6.462265 7.934661 7.770163 4.805986 23 C 7.388677 5.366283 5.446539 14.482746 4.329510 24 C 2.452232 6.701684 8.602817 5.392138 5.542904 25 C 6.395525 1.322852 1.352428 11.736370 4.116248 26 C 3.741237 7.872426 9.663732 4.830544 6.827990 27 C 2.827723 6.519387 8.600158 4.831874 5.607112 28 C 4.875227 8.733973 10.593274 3.508965 7.927551 29 C 4.212375 7.531790 9.628963 3.510028 6.899322 30 C 5.068370 8.585741 10.581549 2.591095 7.963298 31 C 6.462915 9.718801 11.720849 1.162525 9.281039 32 H 3.327817 4.960440 6.080934 10.933110 2.142563 33 H 2.960837 2.729206 4.163569 9.448725 2.159093 34 H 4.056063 3.300537 3.916810 11.104377 2.193421 35 H 2.787438 5.284394 7.157579 9.302797 2.826530 36 H 4.057022 5.498817 6.957185 11.052059 2.764094 37 H 3.253361 6.381022 7.967707 10.130415 3.498706 38 H 3.781102 1.923718 4.052782 9.710402 1.932044 39 H 5.263829 3.546748 4.945079 11.505356 2.707554 40 H 7.578892 6.048425 5.746314 15.052536 4.727222 41 H 7.568755 5.297090 5.826736 13.970362 4.711690 42 H 6.401010 3.226019 2.151955 12.884625 4.001862 43 H 3.357589 7.319347 8.675436 7.741405 5.824761 44 H 7.099292 2.102362 2.149127 11.899262 4.950428 45 H 4.104648 8.275019 9.908421 5.631970 7.117396 46 H 2.446317 5.786409 7.947057 5.651977 4.828399 47 H 5.842011 9.678505 11.461820 3.490787 8.905506 48 H 4.841936 7.678523 9.835881 3.492842 7.228868 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068341 0.000000 15 C 1.504519 2.903634 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819904 4.485913 17 C 3.567538 3.637307 1.396233 3.625454 4.913840 18 C 3.671717 4.443035 5.903107 4.274504 2.218466 19 C 4.436045 4.400112 2.450218 4.838544 5.823462 20 C 4.741486 4.802045 2.440923 4.679925 6.166443 21 C 4.894417 2.531226 3.605662 6.109145 5.428926 22 C 3.911198 4.571846 6.186971 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176926 6.524524 24 C 4.936743 5.566022 7.039521 5.325334 3.581655 25 C 5.633669 3.474309 4.212110 6.559076 6.142203 26 C 6.166254 6.698411 8.332609 6.601812 4.727231 27 C 5.216367 5.823950 7.054970 5.366502 4.118810 28 C 7.357298 7.827970 9.436257 7.675432 5.974248 29 C 6.578293 7.091368 8.324571 6.637812 5.503836 30 C 7.539263 8.004455 9.437801 7.695803 6.303773 31 C 8.913464 9.327094 10.736877 9.001193 7.714118 32 H 1.094479 2.814509 2.631273 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146784 2.577597 34 H 2.761543 1.089995 2.830886 4.230411 3.119050 35 H 2.164246 4.180704 3.539680 1.090966 2.741554 36 H 2.170734 4.235521 2.694634 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778567 3.744699 39 H 3.756997 3.870880 2.129760 3.637644 4.940325 40 H 5.146736 5.084341 3.426255 5.615276 6.464022 41 H 5.625598 5.710281 3.426299 5.386963 7.024526 42 H 5.083807 2.871087 3.914088 6.384877 5.612521 43 H 4.945662 5.448412 7.188404 5.796436 3.496690 44 H 6.481183 4.457258 5.009815 7.274112 6.979343 45 H 6.352986 6.869389 8.599114 6.911009 4.857618 46 H 4.562619 5.229580 6.210457 4.602943 3.710317 47 H 8.297153 8.727940 10.419698 8.651791 6.871306 48 H 7.041764 7.527703 8.575432 6.965448 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637741 6.811945 0.000000 19 C 1.384556 2.782601 7.996297 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736461 4.287110 6.820693 4.493850 4.968085 22 C 6.653923 7.288708 1.372863 8.006433 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912120 7.791931 1.469603 9.262382 9.160177 25 C 4.871491 4.318849 7.248301 5.537531 5.044193 26 C 9.122913 9.148622 2.509623 10.487869 10.513868 27 C 8.113234 7.573744 2.480287 9.413077 8.944089 28 C 10.318479 10.142675 3.778293 11.675646 11.520573 29 C 9.433846 8.741772 3.759709 10.716439 10.101459 30 C 10.463322 9.965838 4.270439 11.784963 11.338932 31 C 11.808593 11.183249 5.698989 13.115607 12.546372 32 H 2.737044 3.851312 4.306125 3.966283 4.817543 33 H 4.135217 4.487856 3.620980 5.466217 5.743500 34 H 2.891719 4.126244 4.777560 4.168835 5.120368 35 H 4.553589 3.838171 4.086075 5.572310 4.988953 36 H 3.356471 2.997684 5.341051 4.137344 3.839465 37 H 4.534303 4.626662 4.294577 5.495204 5.570967 38 H 4.016372 2.898825 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602946 3.866716 2.148679 40 H 2.152500 3.865968 8.648334 1.083420 3.410580 41 H 3.841888 2.165503 8.915398 3.400079 1.084108 42 H 3.665845 4.780463 7.093634 4.351184 5.340921 43 H 7.572340 8.327940 2.219235 8.914230 9.580805 44 H 5.757950 4.867450 7.953640 6.318821 5.497743 45 H 9.245023 9.539570 2.743361 10.613050 10.879459 46 H 7.351408 6.614988 2.666938 8.605747 7.973206 47 H 11.249341 11.172307 4.654271 12.615568 12.549177 48 H 9.774642 8.825230 4.627522 11.002007 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036194 8.844043 0.000000 24 C 7.816134 2.537486 9.796366 0.000000 25 C 2.088504 7.657089 5.589251 7.944016 0.000000 26 C 8.863088 3.026007 11.097043 1.402629 9.064745 27 C 7.977647 3.773731 9.755371 1.402182 7.751370 28 C 9.901572 4.408750 12.200891 2.424060 9.890193 29 C 9.114609 4.955439 10.989123 2.424701 8.697003 30 C 10.020036 5.215677 12.157200 2.801044 9.726824 31 C 11.247046 6.620590 13.427237 4.229613 10.804136 32 H 4.930565 4.211799 4.837616 5.685543 6.023352 33 H 3.203508 3.816090 6.126253 4.646986 3.869982 34 H 2.644976 4.592453 5.110264 6.042253 4.134002 35 H 6.390864 4.862543 5.727396 4.886710 6.512240 36 H 6.128950 5.779474 4.315669 6.388851 6.559182 37 H 6.991039 4.636394 5.931111 5.351688 7.578698 38 H 3.677384 5.656724 5.119684 5.615002 3.141403 39 H 4.677411 7.270698 3.372761 7.413552 4.267010 40 H 5.003089 8.507876 2.161973 9.978252 6.284226 41 H 5.755389 9.427336 2.144303 9.832586 5.512385 42 H 1.081213 6.934031 5.131879 8.204560 3.148262 43 H 7.602782 1.080661 9.815392 2.947049 8.461776 44 H 3.134150 8.477132 6.176376 8.508791 1.081417 45 H 9.016664 2.729469 11.340677 2.164275 9.445082 46 H 7.369891 4.037324 8.850016 2.145964 7.037104 47 H 10.756303 5.069346 13.191308 3.407429 10.805224 48 H 9.440388 5.897363 11.142511 3.408302 8.796450 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137530 8.072389 7.516127 8.388232 33 H 5.724771 4.959303 6.827023 6.197046 7.035189 34 H 7.067305 6.504740 8.287861 7.812346 8.621937 35 H 6.224129 4.673003 7.163230 5.859121 7.011332 36 H 7.682957 6.353519 8.740550 7.592801 8.705884 37 H 6.511189 5.540261 7.606897 6.790504 7.733279 38 H 6.937309 5.272672 7.792684 6.349014 7.540707 39 H 8.799829 7.016082 9.685931 8.091634 9.375336 40 H 11.144930 10.237305 12.381637 11.568090 12.580714 41 H 11.211650 9.485821 12.145378 10.565198 11.855802 42 H 9.183163 8.526949 10.302075 9.719877 10.551106 43 H 2.918822 4.319601 4.254084 5.319531 5.296678 44 H 9.628703 8.166261 10.342574 8.990678 10.053561 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352707 3.259398 0.000000 34 H 9.983768 2.602142 1.779798 0.000000 35 H 8.252670 3.058808 4.254779 4.738211 0.000000 36 H 9.984326 2.498499 4.713490 4.524657 1.776397 37 H 9.041577 2.475766 4.854603 4.871503 1.774393 38 H 8.708403 4.031755 2.590983 3.460235 3.479939 39 H 10.524012 4.309886 4.524473 4.584989 3.530549 40 H 13.938102 4.492690 6.144220 4.648777 6.444175 41 H 13.000181 5.796719 6.597034 6.121139 5.549525 42 H 11.824407 4.890372 3.588094 2.544640 6.823646 43 H 6.630905 5.145046 4.654720 5.372549 5.919685 44 H 11.034104 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914366 7.076225 6.693347 46 H 4.596625 5.569427 4.485474 6.007455 3.808804 47 H 2.673788 8.950450 7.708675 9.122348 8.184998 48 H 2.674431 8.045495 6.697204 8.343890 6.072722 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979797 4.813904 0.000000 39 H 3.150839 4.694776 2.413518 0.000000 40 H 4.942832 6.142390 6.049012 4.950044 0.000000 41 H 4.508293 6.276448 4.768308 2.500099 4.298667 42 H 6.392805 7.164340 4.507439 5.345848 4.639820 43 H 6.815963 5.598582 6.650126 8.331170 9.347686 44 H 7.242562 8.325092 3.665314 4.650115 7.100205 45 H 7.997234 6.729819 7.455324 9.302923 11.181120 46 H 5.517864 4.920985 4.374459 6.001140 9.482349 47 H 9.728429 8.524067 8.818576 10.742193 13.283612 48 H 7.835672 7.198945 6.444964 8.069143 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217743 0.000000 43 H 10.472519 7.597214 0.000000 44 H 5.775706 4.165362 9.283973 0.000000 45 H 11.649123 9.214112 2.256006 10.091578 0.000000 46 H 8.468147 7.982884 4.790296 7.426968 4.295989 47 H 13.195825 11.109515 4.703400 11.264628 2.453585 48 H 10.510194 10.134735 6.341533 8.971688 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758336 0.0625375 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3330066145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2500 988. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000002772 -0.000001871 2 9 0.000000398 -0.000001957 -0.000000478 3 9 -0.000000191 0.000001278 0.000000464 4 8 -0.000000336 0.000001272 0.000000536 5 7 0.000000274 -0.000000911 0.000002481 6 7 0.000000408 -0.000000154 -0.000001239 7 7 -0.000000264 0.000000374 0.000003360 8 7 0.000000070 -0.000000667 0.000004695 9 7 -0.000000212 0.000002151 -0.000000784 10 6 0.000000134 0.000000080 0.000000099 11 6 0.000000022 -0.000000312 -0.000001376 12 6 0.000000063 -0.000000995 0.000001316 13 6 -0.000000036 0.000000430 0.000000081 14 6 -0.000000058 0.000000872 -0.000002478 15 6 0.000000357 -0.000001017 -0.000001403 16 6 0.000000015 -0.000000804 0.000000395 17 6 -0.000000432 0.000001740 0.000000466 18 6 -0.000000130 -0.000001011 -0.000001738 19 6 0.000000231 -0.000000367 0.000000169 20 6 -0.000000469 0.000002039 0.000000698 21 6 0.000000157 -0.000001665 0.000003758 22 6 0.000000776 -0.000002484 -0.000001873 23 6 -0.000000281 0.000001059 -0.000000008 24 6 0.000000162 -0.000000430 -0.000001270 25 6 -0.000000193 0.000000062 0.000004720 26 6 0.000000239 -0.000001227 -0.000001622 27 6 -0.000000171 0.000001021 -0.000000920 28 6 0.000000214 -0.000000552 -0.000001470 29 6 -0.000000232 0.000001671 -0.000000703 30 6 -0.000000015 0.000000949 -0.000001149 31 6 -0.000000704 0.000001359 -0.000000648 32 1 0.000000232 -0.000001160 -0.000001719 33 1 0.000000209 -0.000001283 0.000001268 34 1 0.000000377 -0.000002230 0.000000967 35 1 -0.000000279 0.000001813 -0.000002103 36 1 -0.000000219 0.000001397 -0.000002384 37 1 -0.000000032 0.000000641 -0.000003504 38 1 -0.000000300 0.000001339 0.000001634 39 1 -0.000000497 0.000002551 0.000000793 40 1 0.000000190 -0.000001235 -0.000000198 41 1 -0.000000634 0.000003121 0.000000901 42 1 0.000000373 -0.000002618 0.000003353 43 1 0.000000721 -0.000003347 -0.000001967 44 1 -0.000000369 0.000001036 0.000005461 45 1 0.000000508 -0.000002294 -0.000001997 46 1 -0.000000262 0.000001620 -0.000000650 47 1 0.000000270 -0.000001161 -0.000001687 48 1 -0.000000542 0.000002778 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000070 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 4.14D-11 DEPred=-1.10D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00267 0.00319 0.00364 0.00524 Eigenvalues --- 0.00561 0.00988 0.01237 0.01483 0.01514 Eigenvalues --- 0.01812 0.01916 0.01963 0.02066 0.02075 Eigenvalues --- 0.02135 0.02143 0.02162 0.02176 0.02187 Eigenvalues --- 0.02189 0.02206 0.02211 0.02223 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02306 0.02474 Eigenvalues --- 0.02520 0.02543 0.02916 0.03884 0.04264 Eigenvalues --- 0.04834 0.04949 0.05520 0.05614 0.05694 Eigenvalues --- 0.05832 0.05892 0.06466 0.06705 0.06973 Eigenvalues --- 0.07474 0.08116 0.08588 0.09342 0.12287 Eigenvalues --- 0.14495 0.14631 0.15756 0.15964 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16047 0.16080 0.16143 0.16934 0.17402 Eigenvalues --- 0.17805 0.18892 0.20122 0.21964 0.22142 Eigenvalues --- 0.22710 0.22789 0.23436 0.23848 0.24118 Eigenvalues --- 0.24275 0.24706 0.24878 0.24951 0.25011 Eigenvalues --- 0.25145 0.25666 0.25869 0.26582 0.27363 Eigenvalues --- 0.27931 0.28798 0.29349 0.30286 0.31048 Eigenvalues --- 0.32399 0.33011 0.33578 0.34449 0.34506 Eigenvalues --- 0.34517 0.34541 0.34817 0.35042 0.35214 Eigenvalues --- 0.35400 0.35414 0.35455 0.35472 0.35538 Eigenvalues --- 0.35566 0.35628 0.35759 0.35920 0.36040 Eigenvalues --- 0.36302 0.41303 0.41871 0.42478 0.42802 Eigenvalues --- 0.42958 0.44465 0.45144 0.45769 0.46240 Eigenvalues --- 0.46720 0.46987 0.47590 0.47672 0.47828 Eigenvalues --- 0.48782 0.49077 0.49730 0.50265 0.52301 Eigenvalues --- 0.53417 0.54238 0.56468 0.57049 0.61239 Eigenvalues --- 0.64698 0.66491 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.69671001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.11800648D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.675086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704329 2.570911 2 9 0 -3.564812 -1.109959 1.739326 3 9 0 -6.999566 -1.094708 -1.432776 4 8 0 -0.861951 0.278033 -1.256873 5 7 0 -2.124806 2.034347 0.723206 6 7 0 1.547876 -1.024387 0.235681 7 7 0 -1.821402 2.733828 -0.390164 8 7 0 -3.503506 3.733412 0.726694 9 7 0 8.642951 0.946430 -1.673410 10 6 0 -1.552118 -0.213008 -0.137313 11 6 0 -0.886026 -1.565493 0.263589 12 6 0 -1.425638 0.802109 1.021549 13 6 0 -3.028450 -0.454675 -0.474031 14 6 0 -0.803096 -2.517131 -0.931031 15 6 0 0.477272 -1.386099 0.874173 16 6 0 -3.962271 -0.887615 0.467573 17 6 0 -3.505750 -0.251003 -1.770244 18 6 0 2.648429 -0.970106 1.060239 19 6 0 -5.297765 -1.109786 0.177587 20 6 0 -4.837601 -0.460834 -2.112639 21 6 0 -3.129595 2.640747 1.372338 22 6 0 2.400711 -1.306985 2.367870 23 6 0 -5.712842 -0.887132 -1.126548 24 6 0 3.943308 -0.567493 0.493737 25 6 0 -2.678015 3.740840 -0.344554 26 6 0 5.121882 -0.592265 1.253814 27 6 0 4.010120 -0.145464 -0.841756 28 6 0 6.330824 -0.203718 0.702312 29 6 0 5.214291 0.244729 -1.404702 30 6 0 6.383933 0.218588 -0.633769 31 6 0 7.629320 0.619781 -1.207239 32 1 0 -1.530012 -2.010463 1.028552 33 1 0 -0.367198 1.031169 1.170231 34 1 0 -1.840299 0.404099 1.947687 35 1 0 -0.145417 -2.104263 -1.697325 36 1 0 -1.793431 -2.677853 -1.364711 37 1 0 -0.405337 -3.484105 -0.612451 38 1 0 -1.056705 1.232875 -1.319168 39 1 0 -2.797733 0.074399 -2.524085 40 1 0 -5.986097 -1.444395 0.944421 41 1 0 -5.196023 -0.299741 -3.123021 42 1 0 -3.543927 2.261862 2.296350 43 1 0 3.083537 -1.339352 3.204847 44 1 0 -2.698116 4.503493 -1.110986 45 1 0 5.101927 -0.923781 2.286709 46 1 0 3.099296 -0.127480 -1.429591 47 1 0 7.236905 -0.227482 1.298214 48 1 0 5.255644 0.571181 -2.438450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433135 0.000000 3 F 8.742967 4.675468 0.000000 4 O 4.601788 4.267223 6.291715 0.000000 5 N 5.064558 3.604550 6.180820 2.932602 0.000000 6 N 2.560083 5.329901 8.709045 3.119501 4.804386 7 N 5.922121 4.727463 6.523658 2.775367 1.349415 8 N 7.145130 4.948477 6.340070 4.780376 2.188069 9 N 9.346511 12.841534 15.776962 9.537475 11.084761 10 C 3.853968 2.894345 5.668361 1.403876 2.473676 11 C 2.831237 3.092119 6.361971 2.389765 3.834667 12 C 3.662138 2.957579 6.378895 2.404913 1.447845 13 C 5.010137 2.369816 4.135046 2.417317 2.906059 14 C 3.915719 4.091212 6.377404 2.814707 5.019897 15 C 1.747557 4.142848 7.830073 3.017319 4.300355 16 C 5.223594 1.350839 3.588785 3.734225 3.461140 17 C 6.249768 3.613637 3.610052 2.744649 3.653372 18 C 2.535651 6.251806 9.965664 4.387440 5.650141 19 C 6.530185 2.332842 2.342995 4.864171 4.500105 20 C 7.395310 4.108405 2.353318 4.133286 4.650506 21 C 5.946324 3.793664 6.066215 4.199688 1.341154 22 C 1.711045 6.001779 10.141755 5.127964 5.860864 23 C 7.489512 3.588443 1.338851 4.990565 4.983035 24 C 3.976363 7.630047 11.123664 5.183634 6.606378 25 C 7.063524 5.353430 6.575907 4.015152 2.087647 26 C 4.700493 8.715640 12.425769 6.547307 7.726262 27 C 4.971125 8.060510 11.066326 4.908029 6.696118 28 C 6.074674 9.991010 13.529663 7.470375 8.746831 29 C 6.288425 9.422990 12.287115 6.078132 7.848126 30 C 6.761766 10.313784 13.471497 7.272869 8.805510 31 C 8.186358 11.703966 14.730738 8.498290 10.043435 32 H 2.768737 2.335919 6.067353 3.302528 4.099696 33 H 3.269628 3.890120 7.435275 2.588982 2.072531 34 H 3.396718 2.304285 6.347597 3.352949 2.058642 35 H 4.379217 4.948885 6.933148 2.526411 5.187007 36 H 4.785413 3.902707 5.441950 3.101055 5.164691 37 H 3.825389 4.598881 7.061587 3.844146 5.932442 38 H 5.198076 4.597157 6.383428 0.976490 2.440182 39 H 6.457652 4.490856 4.495906 2.322616 3.852159 40 H 6.933459 2.570281 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.753999 5.447367 42 H 5.850999 3.417585 6.092158 4.873804 2.130833 43 H 2.446577 6.811822 11.101188 6.171690 6.683354 44 H 7.998447 6.355020 7.067240 4.609479 3.128838 45 H 4.431603 8.686003 12.661356 7.040538 7.963713 46 H 4.900506 7.444302 10.145076 3.985693 6.049733 47 H 6.774614 10.846678 14.521967 8.507379 9.648219 48 H 7.112146 9.903559 12.408737 6.237550 8.161370 6 7 8 9 10 6 N 0.000000 7 N 5.086050 0.000000 8 N 6.956594 2.253000 0.000000 9 N 7.607158 10.693185 12.691107 0.000000 10 C 3.226053 2.969898 4.486497 10.375130 0.000000 11 C 2.493482 4.448201 5.928243 10.043064 1.560005 12 C 3.577075 2.425098 3.605136 10.424017 1.545775 13 C 4.665943 3.410359 4.382635 11.816227 1.533408 14 C 3.019366 5.376063 7.007820 10.088369 2.549510 15 C 1.297960 4.884286 6.486735 8.866183 2.552973 16 C 5.516720 4.293470 4.650967 12.916624 2.574844 17 C 5.491902 3.694708 4.702155 12.207955 2.546485 18 C 1.376248 5.983493 7.751169 6.861505 4.433048 19 C 6.846420 5.213522 5.193982 14.212593 3.864356 20 C 6.826897 4.719136 5.237682 13.560922 3.841579 21 C 6.050118 2.196917 1.323096 12.277627 3.593243 22 C 2.313746 6.462288 7.934661 7.770161 4.805994 23 C 7.388676 5.366276 5.446567 14.482742 4.329510 24 C 2.452232 6.701633 8.602737 5.392137 5.542886 25 C 6.395484 1.322852 1.352428 11.736220 4.116249 26 C 3.741235 7.872405 9.663677 4.830544 6.827982 27 C 2.827724 6.519272 8.600016 4.831874 5.607075 28 C 4.875226 8.733927 10.593188 3.508965 7.927536 29 C 4.212377 7.531659 9.628798 3.510028 6.899282 30 C 5.068370 8.585645 10.581413 2.591095 7.963268 31 C 6.462915 9.718691 11.720691 1.162525 9.281006 32 H 3.327819 4.960440 6.080946 10.933115 2.142563 33 H 2.960777 2.729211 4.163564 9.448612 2.159093 34 H 4.056016 3.300537 3.916811 11.104279 2.193421 35 H 2.787452 5.284384 7.157588 9.302834 2.826532 36 H 4.057035 5.498801 6.957201 11.052095 2.764091 37 H 3.253395 6.381015 7.967717 10.130489 3.498705 38 H 3.781088 1.923713 4.052785 9.710349 1.932043 39 H 5.263835 3.546746 4.945104 11.505361 2.707553 40 H 7.578883 6.048417 5.746334 15.052513 4.727223 41 H 7.568762 5.297086 5.826769 13.970380 4.711690 42 H 6.400957 3.226019 2.151956 12.884462 4.001875 43 H 3.357589 7.319380 8.675443 7.741401 5.824772 44 H 7.099255 2.102362 2.149127 11.899110 4.950428 45 H 4.104645 8.275037 9.908409 5.631970 7.117400 46 H 2.446320 5.786256 7.946888 5.651977 4.828348 47 H 5.842010 9.678477 11.461751 3.490786 8.905496 48 H 4.841938 7.678353 9.835677 3.492842 7.228817 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068351 0.000000 15 C 1.504519 2.903626 3.869792 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819922 4.485907 17 C 3.567536 3.637309 1.396233 3.625459 4.913842 18 C 3.671717 4.443002 5.903101 4.274513 2.218466 19 C 4.436046 4.400111 2.450218 4.838564 5.823455 20 C 4.741485 4.802046 2.440923 4.679934 6.166445 21 C 4.894423 2.531227 3.605682 6.109158 5.428917 22 C 3.911198 4.571850 6.186972 4.755164 2.436597 23 C 5.068610 5.084090 2.796205 5.176943 6.524521 24 C 4.936744 5.565966 7.039511 5.325355 3.581655 25 C 5.633670 3.474309 4.212115 6.559076 6.142202 26 C 6.166253 6.698377 8.332604 6.601819 4.727230 27 C 5.216370 5.823853 7.054949 5.366546 4.118811 28 C 7.357298 7.827918 9.436247 7.675448 5.974247 29 C 6.578296 7.091265 8.324548 6.637860 5.503837 30 C 7.539264 8.004372 9.437783 7.695837 6.303773 31 C 8.913466 9.327004 10.736857 9.001230 7.714118 32 H 1.094479 2.814517 2.631264 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146774 2.577589 34 H 2.761542 1.089995 2.830885 4.230413 3.119035 35 H 2.164245 4.180698 3.539698 1.090966 2.741551 36 H 2.170735 4.235522 2.694643 1.093011 3.440541 37 H 2.163234 4.699213 4.009655 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778559 3.744710 39 H 3.756993 3.870882 2.129759 3.637640 4.940331 40 H 5.146739 5.084340 3.426256 5.615299 6.464014 41 H 5.625596 5.710283 3.426299 5.386970 7.024529 42 H 5.083818 2.871087 3.914115 6.384898 5.612508 43 H 4.945661 5.448422 7.188406 5.796427 3.496690 44 H 6.481182 4.457258 5.009816 7.274108 6.979344 45 H 6.352983 6.869384 8.599115 6.910999 4.857615 46 H 4.562624 5.229460 6.210428 4.603005 3.710318 47 H 8.297152 8.727901 10.419692 8.651800 6.871306 48 H 7.041769 7.527579 8.575403 6.965508 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637726 6.811949 0.000000 19 C 1.384556 2.782601 7.996285 0.000000 20 C 2.757868 1.391075 8.146604 2.424464 0.000000 21 C 3.736480 4.287136 6.820646 4.493872 4.968114 22 C 6.653912 7.288715 1.372863 8.006420 8.554770 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912101 7.791934 1.469603 9.262368 9.160182 25 C 4.871495 4.318860 7.248273 5.537535 5.044204 26 C 9.122897 9.148629 2.509623 10.487856 10.513876 27 C 8.113209 7.573739 2.480287 9.413060 8.944091 28 C 10.318460 10.142680 3.778293 11.675631 11.520580 29 C 9.433818 8.741767 3.759709 10.716421 10.101462 30 C 10.463297 9.965838 4.270439 11.784945 11.338937 31 C 11.808566 11.183247 5.698989 13.115589 12.546378 32 H 2.737037 3.851298 4.306125 3.966273 4.817529 33 H 4.135216 4.487857 3.620939 5.466216 5.743502 34 H 2.891717 4.126244 4.777518 4.168833 5.120368 35 H 4.553613 3.838192 4.086080 5.572339 4.988981 36 H 3.356499 2.997681 5.341058 4.137375 3.839471 37 H 4.534313 4.626661 4.294598 5.495216 5.570969 38 H 4.016371 2.898825 4.923689 5.070988 4.218225 39 H 3.351364 1.084183 6.602957 3.866715 2.148680 40 H 2.152500 3.865968 8.648318 1.083420 3.410580 41 H 3.841888 2.165503 8.915406 3.400079 1.084108 42 H 3.665876 4.780495 7.093578 4.351220 5.340960 43 H 7.572328 8.327949 2.219235 8.914214 9.580808 44 H 5.757949 4.867456 7.953618 6.318821 5.497749 45 H 9.245013 9.539580 2.743361 10.613038 10.879467 46 H 7.351379 6.614978 2.666937 8.605729 7.973206 47 H 11.249324 11.172315 4.654271 12.615554 12.549186 48 H 9.774611 8.825220 4.627522 11.001988 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036221 8.844037 0.000000 24 C 7.816053 2.537485 9.796363 0.000000 25 C 2.088504 7.657104 5.589259 7.943953 0.000000 26 C 8.863029 3.026007 11.097041 1.402628 9.064711 27 C 7.977513 3.773729 9.755366 1.402182 7.751240 28 C 9.901487 4.408749 12.200889 2.424060 9.890129 29 C 9.114455 4.955437 10.989119 2.424701 8.696851 30 C 10.019907 5.215675 12.157196 2.801043 9.726706 31 C 11.246900 6.620588 13.427233 4.229613 10.803999 32 H 4.930579 4.211797 4.837603 5.685545 6.023357 33 H 3.203502 3.816101 6.126254 4.646915 3.869983 34 H 2.644977 4.592443 5.110263 6.042191 4.134003 35 H 6.390873 4.862534 5.727426 4.886726 6.512239 36 H 6.128970 5.779470 4.315691 6.388867 6.559179 37 H 6.991050 4.636385 5.931120 5.351728 7.578698 38 H 3.677388 5.656754 5.119682 5.614987 3.141402 39 H 4.677434 7.270713 3.372761 7.413562 4.267022 40 H 5.003109 8.507857 2.161972 9.978234 6.284228 41 H 5.755419 9.427343 2.144303 9.832599 5.512399 42 H 1.081213 6.934011 5.131919 8.204471 3.148262 43 H 7.602781 1.080661 9.815385 2.947048 8.461801 44 H 3.134150 8.477154 6.176378 8.508733 1.081417 45 H 9.016645 2.729469 11.340675 2.164275 9.445091 46 H 7.369733 4.037322 8.850011 2.145964 7.036940 47 H 10.756233 5.069346 13.191307 3.407429 10.805180 48 H 9.440203 5.897361 11.142507 3.408302 8.796254 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137535 8.072391 7.516132 8.388236 33 H 5.724729 4.959180 6.826961 6.196918 7.035089 34 H 7.067261 6.504646 8.287802 7.812245 8.621852 35 H 6.224130 4.673049 7.163241 5.859170 7.011362 36 H 7.682962 6.353557 8.740563 7.592843 8.705913 37 H 6.511208 5.540340 7.606931 6.790588 7.733342 38 H 6.937313 5.272613 7.792674 6.348948 7.540666 39 H 8.799844 7.016084 9.685945 8.091635 9.375344 40 H 11.144911 10.237285 12.381617 11.568069 12.580693 41 H 11.211664 9.485833 12.145394 10.565212 11.855818 42 H 9.183091 8.526813 10.301978 9.719722 10.550970 43 H 2.918822 4.319598 4.254083 5.319528 5.296675 44 H 9.628676 8.166132 10.342516 8.990524 10.053445 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352598 3.259407 0.000000 34 H 9.983675 2.602152 1.779799 0.000000 35 H 8.252705 3.058808 4.254761 4.738208 0.000000 36 H 9.984359 2.498501 4.713482 4.524666 1.776397 37 H 9.041646 2.475764 4.854596 4.871504 1.774394 38 H 8.708355 4.031755 2.590986 3.460236 3.479933 39 H 10.524018 4.309873 4.524476 4.584990 3.530563 40 H 13.938079 4.492684 6.144219 4.648775 6.444205 41 H 13.000198 5.796703 6.597036 6.121140 5.549551 42 H 11.824255 4.890392 3.588085 2.544641 6.823661 43 H 6.630901 5.145044 4.654740 5.372544 5.919673 44 H 11.033966 6.955122 4.763839 5.186171 7.107918 45 H 4.580171 6.837137 5.914362 7.076207 6.693331 46 H 4.596624 5.569433 4.485323 6.007344 3.808873 47 H 2.673788 8.950451 7.708629 9.122300 8.185001 48 H 2.674430 8.045503 6.697053 8.343772 6.072786 36 37 38 39 40 36 H 0.000000 37 H 1.772779 0.000000 38 H 3.979777 4.813899 0.000000 39 H 3.150819 4.694769 2.413518 0.000000 40 H 4.942869 6.142406 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392839 7.164357 4.507445 5.345877 4.639855 43 H 6.815956 5.598569 6.650162 8.331188 9.347664 44 H 7.242552 8.325088 3.665312 4.650123 7.100204 45 H 7.997224 6.729810 7.455351 9.302942 11.181102 46 H 5.517915 4.921087 4.374368 6.001135 9.482329 47 H 9.728436 8.524089 8.818577 10.742209 13.283592 48 H 7.835726 7.199050 6.444872 8.069139 11.911469 41 42 43 44 45 41 H 0.000000 42 H 6.217783 0.000000 43 H 10.472526 7.597196 0.000000 44 H 5.775715 4.165363 9.284006 0.000000 45 H 11.649136 9.214076 2.256009 10.091596 0.000000 46 H 8.468157 7.982731 4.790293 7.426803 4.295988 47 H 13.195842 11.109430 4.703400 11.264591 2.453586 48 H 10.510208 10.134554 6.341529 8.971484 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758327 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3341886863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 811 235. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000684 -0.000002790 -0.000001886 2 9 0.000000429 -0.000002031 -0.000000238 3 9 -0.000000264 0.000001265 0.000000370 4 8 -0.000000174 0.000001285 0.000000563 5 7 -0.000000126 -0.000000820 0.000002949 6 7 -0.000000073 -0.000000300 -0.000001418 7 7 0.000000026 0.000000256 0.000003327 8 7 -0.000000083 -0.000001225 0.000004980 9 7 -0.000000414 0.000002023 -0.000000714 10 6 -0.000000130 0.000000069 0.000000247 11 6 0.000000097 -0.000000383 -0.000001371 12 6 0.000000265 -0.000001263 0.000001234 13 6 -0.000000157 0.000000340 0.000000315 14 6 -0.000000135 0.000000937 -0.000002439 15 6 0.000000149 -0.000000823 -0.000001514 16 6 0.000000106 -0.000000565 -0.000000375 17 6 -0.000000297 0.000001740 0.000000671 18 6 0.000000363 -0.000001142 -0.000001396 19 6 0.000000096 -0.000000402 -0.000000008 20 6 -0.000000413 0.000002084 0.000000592 21 6 0.000000216 -0.000001474 0.000003452 22 6 0.000000440 -0.000002400 -0.000001672 23 6 -0.000000224 0.000000933 0.000000547 24 6 0.000000141 -0.000000380 -0.000001347 25 6 -0.000000212 0.000000424 0.000004677 26 6 0.000000431 -0.000001165 -0.000001554 27 6 -0.000000160 0.000001060 -0.000001058 28 6 0.000000141 -0.000000518 -0.000001513 29 6 -0.000000237 0.000001634 -0.000000700 30 6 -0.000000078 0.000000881 -0.000001033 31 6 -0.000000349 0.000001509 -0.000000803 32 1 0.000000345 -0.000001152 -0.000001733 33 1 0.000000215 -0.000001292 0.000001269 34 1 0.000000415 -0.000002094 0.000000838 35 1 -0.000000290 0.000001770 -0.000002120 36 1 -0.000000159 0.000001374 -0.000002370 37 1 -0.000000013 0.000000611 -0.000003548 38 1 -0.000000347 0.000001414 0.000001587 39 1 -0.000000540 0.000002598 0.000000756 40 1 0.000000278 -0.000001237 -0.000000195 41 1 -0.000000672 0.000003144 0.000000813 42 1 0.000000467 -0.000002531 0.000003107 43 1 0.000000725 -0.000003328 -0.000002000 44 1 -0.000000382 0.000001091 0.000005452 45 1 0.000000510 -0.000002282 -0.000001954 46 1 -0.000000315 0.000001587 -0.000000713 47 1 0.000000256 -0.000001164 -0.000001657 48 1 -0.000000554 0.000002730 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000063 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -1.77D-11 DEPred=-3.68D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00086 0.00130 0.00278 0.00372 0.00535 Eigenvalues --- 0.00584 0.00992 0.01252 0.01485 0.01518 Eigenvalues --- 0.01816 0.01915 0.01973 0.02066 0.02075 Eigenvalues --- 0.02136 0.02143 0.02167 0.02175 0.02187 Eigenvalues --- 0.02192 0.02207 0.02212 0.02225 0.02240 Eigenvalues --- 0.02251 0.02270 0.02278 0.02309 0.02481 Eigenvalues --- 0.02521 0.02531 0.02919 0.03887 0.04388 Eigenvalues --- 0.04900 0.04995 0.05532 0.05621 0.05702 Eigenvalues --- 0.05828 0.05902 0.06578 0.06708 0.07003 Eigenvalues --- 0.07510 0.08176 0.08608 0.09350 0.12448 Eigenvalues --- 0.14677 0.15093 0.15812 0.15965 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16012 Eigenvalues --- 0.16080 0.16089 0.16153 0.17090 0.17453 Eigenvalues --- 0.17855 0.18903 0.20121 0.21987 0.22307 Eigenvalues --- 0.22762 0.23092 0.23462 0.23929 0.24267 Eigenvalues --- 0.24297 0.24734 0.24876 0.24958 0.25021 Eigenvalues --- 0.25156 0.25700 0.25870 0.26685 0.27467 Eigenvalues --- 0.28078 0.28978 0.29351 0.30509 0.30992 Eigenvalues --- 0.32484 0.33042 0.34033 0.34449 0.34507 Eigenvalues --- 0.34534 0.34589 0.34812 0.35097 0.35283 Eigenvalues --- 0.35404 0.35415 0.35467 0.35479 0.35553 Eigenvalues --- 0.35566 0.35632 0.35813 0.36002 0.36049 Eigenvalues --- 0.36640 0.41399 0.41991 0.42484 0.42878 Eigenvalues --- 0.42974 0.44958 0.45343 0.45771 0.46368 Eigenvalues --- 0.46765 0.46996 0.47591 0.47675 0.47980 Eigenvalues --- 0.48795 0.49233 0.49755 0.50562 0.52392 Eigenvalues --- 0.53467 0.54489 0.56570 0.57145 0.61454 Eigenvalues --- 0.64716 0.67008 1.26918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.36071399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53113 0.46887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 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-0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 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 0.000029 0.000004 NO Predicted change in Energy=-2.646538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704295 2.570918 2 9 0 -3.564818 -1.109975 1.739315 3 9 0 -6.999555 -1.094720 -1.432806 4 8 0 -0.861948 0.278056 -1.256857 5 7 0 -2.124827 2.034348 0.723228 6 7 0 1.547881 -1.024381 0.235681 7 7 0 -1.821418 2.733842 -0.390132 8 7 0 -3.503546 3.733397 0.726715 9 7 0 8.642968 0.946372 -1.673436 10 6 0 -1.552119 -0.212997 -0.137304 11 6 0 -0.886022 -1.565481 0.263593 12 6 0 -1.425652 0.802113 1.021566 13 6 0 -3.028448 -0.454670 -0.474032 14 6 0 -0.803088 -2.517114 -0.931031 15 6 0 0.477276 -1.386083 0.874176 16 6 0 -3.962272 -0.887624 0.467562 17 6 0 -3.505741 -0.250990 -1.770246 18 6 0 2.648434 -0.970092 1.060239 19 6 0 -5.297762 -1.109801 0.177567 20 6 0 -4.837589 -0.460826 -2.112651 21 6 0 -3.129630 2.640730 1.372354 22 6 0 2.400714 -1.306955 2.367875 23 6 0 -5.712834 -0.887138 -1.126569 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678043 3.740844 -0.344523 26 6 0 5.121885 -0.592238 1.253817 27 6 0 4.010133 -0.145502 -0.841772 28 6 0 6.330829 -0.203706 0.702310 29 6 0 5.214307 0.244675 -1.404724 30 6 0 6.383945 0.218559 -0.633784 31 6 0 7.629334 0.619736 -1.207260 32 1 0 -1.530005 -2.010457 1.028554 33 1 0 -0.367215 1.031179 1.170255 34 1 0 -1.840316 0.404093 1.947699 35 1 0 -0.145413 -2.104240 -1.697325 36 1 0 -1.793423 -2.677840 -1.364710 37 1 0 -0.405323 -3.484087 -0.612455 38 1 0 -1.056707 1.232897 -1.319146 39 1 0 -2.797722 0.074423 -2.524081 40 1 0 -5.986096 -1.444421 0.944394 41 1 0 -5.196006 -0.299728 -3.123034 42 1 0 -3.543969 2.261833 2.296357 43 1 0 3.083539 -1.339315 3.204852 44 1 0 -2.698143 4.503503 -1.110949 45 1 0 5.101925 -0.923721 2.286722 46 1 0 3.099312 -0.127538 -1.429613 47 1 0 7.236907 -0.227450 1.298217 48 1 0 5.255665 0.571095 -2.438481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064541 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804405 7 N 5.922101 4.727465 6.523661 2.775370 1.349415 8 N 7.145115 4.948471 6.340057 4.780374 2.188069 9 N 9.346511 12.841553 15.776960 9.537484 11.084814 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662122 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091204 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300357 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965665 4.387435 5.650155 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946310 3.793658 6.066203 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127953 5.860861 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183634 6.606405 25 C 7.063505 5.353429 6.575903 4.015152 2.087647 26 C 4.700494 8.715651 12.425769 6.547301 7.726274 27 C 4.971126 8.060528 11.066326 4.908042 6.696171 28 C 6.074675 9.991023 13.529662 7.470373 8.746854 29 C 6.288426 9.423009 12.287115 6.078146 7.848184 30 C 6.761767 10.313801 13.471496 7.272876 8.805553 31 C 8.186358 11.703984 14.730737 8.498298 10.043484 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269607 3.890121 7.435275 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379224 4.948878 6.933135 2.526414 5.187009 36 H 4.785419 3.902693 5.441940 3.101065 5.164690 37 H 3.825402 4.598874 7.061582 3.844149 5.932442 38 H 5.198059 4.597157 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417575 6.092141 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683347 44 H 7.998427 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686011 12.661356 7.040526 7.963708 46 H 4.900507 7.444322 10.145076 3.985716 6.049802 47 H 6.774614 10.846690 14.521966 8.507373 9.648234 48 H 7.112147 9.903580 12.408736 6.237571 8.161444 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956614 2.253000 0.000000 9 N 7.607157 10.693236 12.691179 0.000000 10 C 3.226060 2.969900 4.486493 10.375144 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577093 2.425098 3.605136 10.424056 1.545775 13 C 4.665946 3.410361 4.382626 11.816235 1.533407 14 C 3.019358 5.376068 7.007816 10.088353 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516725 4.293472 4.650959 12.916635 2.574844 17 C 5.491902 3.694710 4.702144 12.207955 2.546485 18 C 1.376248 5.983501 7.751187 6.861505 4.433051 19 C 6.846423 5.213525 5.193971 14.212600 3.864356 20 C 6.826895 4.719138 5.237669 13.560919 3.841579 21 C 6.050139 2.196917 1.323096 12.277693 3.593239 22 C 2.313746 6.462278 7.934661 7.770162 4.805991 23 C 7.388677 5.366279 5.446554 14.482743 4.329510 24 C 2.452232 6.701654 8.602771 5.392137 5.542893 25 C 6.395502 1.322852 1.352428 11.736284 4.116249 26 C 3.741236 7.872410 9.663696 4.830544 6.827984 27 C 2.827723 6.519325 8.600081 4.831874 5.607092 28 C 4.875227 8.733943 10.593220 3.508965 7.927541 29 C 4.212376 7.531718 9.628872 3.510028 6.899300 30 C 5.068370 8.585686 10.581471 2.591095 7.963280 31 C 6.462915 9.718738 11.720758 1.162525 9.281019 32 H 3.327819 4.960440 6.080939 10.933113 2.142563 33 H 2.960802 2.729209 4.163567 9.448659 2.159093 34 H 4.056035 3.300537 3.916810 11.104320 2.193421 35 H 2.787445 5.284390 7.157585 9.302818 2.826532 36 H 4.057030 5.498808 6.957193 11.052080 2.764092 37 H 3.253382 6.381018 7.967712 10.130459 3.498705 38 H 3.781094 1.923716 4.052785 9.710371 1.932044 39 H 5.263832 3.546748 4.945094 11.505358 2.707553 40 H 7.578887 6.048420 5.746324 15.052522 4.727222 41 H 7.568759 5.297088 5.826755 13.970372 4.711690 42 H 6.400979 3.226019 2.151955 12.884530 4.001869 43 H 3.357589 7.319366 8.675440 7.741403 5.824768 44 H 7.099271 2.102362 2.149127 11.899175 4.950428 45 H 4.104647 8.275023 9.908406 5.631970 7.117397 46 H 2.446318 5.786329 7.946968 5.651977 4.828372 47 H 5.842011 9.678483 11.461774 3.490787 8.905499 48 H 4.841936 7.678432 9.835771 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671717 4.443015 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741485 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698388 8.332605 6.601819 4.727230 27 C 5.216369 5.823896 7.054958 5.366526 4.118810 28 C 7.357298 7.827937 9.436250 7.675443 5.974247 29 C 6.578294 7.091310 8.324559 6.637839 5.503837 30 C 7.539264 8.004407 9.437790 7.695823 6.303773 31 C 8.913465 9.327041 10.736865 9.001214 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083813 2.871087 3.914104 6.384888 5.612513 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352985 6.869381 8.599113 6.911007 4.857617 46 H 4.562621 5.229516 6.210442 4.602976 3.710317 47 H 8.297153 8.727913 10.419693 8.651799 6.871306 48 H 7.041766 7.527635 8.575417 6.965481 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287125 6.820665 4.493862 4.968102 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912109 7.791933 1.469603 9.262374 9.160180 25 C 4.871492 4.318855 7.248284 5.537532 5.044199 26 C 9.122903 9.148625 2.509623 10.487861 10.513872 27 C 8.113220 7.573742 2.480287 9.413068 8.944091 28 C 10.318468 10.142677 3.778293 11.675637 11.520576 29 C 9.433830 8.741770 3.759709 10.716429 10.101461 30 C 10.463307 9.965837 4.270439 11.784952 11.338935 31 C 11.808577 11.183247 5.698989 13.115596 12.546375 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620956 5.466217 5.743501 34 H 2.891718 4.126245 4.777535 4.168834 5.120369 35 H 4.553603 3.838184 4.086077 5.572327 4.988970 36 H 3.356486 2.997681 5.341055 4.137361 3.839468 37 H 4.534308 4.626661 4.294591 5.495210 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780482 7.093601 4.351204 5.340944 43 H 7.572333 8.327945 2.219235 8.914221 9.580806 44 H 5.757948 4.867453 7.953627 6.318820 5.497746 45 H 9.245016 9.539575 2.743361 10.613042 10.879463 46 H 7.351393 6.614983 2.666938 8.605738 7.973207 47 H 11.249330 11.172310 4.654271 12.615559 12.549181 48 H 9.774625 8.825225 4.627522 11.001997 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816087 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943979 0.000000 26 C 8.863049 3.026007 11.097042 1.402629 9.064721 27 C 7.977573 3.773730 9.755369 1.402182 7.751300 28 C 9.901519 4.408749 12.200889 2.424060 9.890152 29 C 9.114523 4.955438 10.989121 2.424701 8.696920 30 C 10.019961 5.215676 12.157197 2.801043 9.726756 31 C 11.246961 6.620589 13.427234 4.229613 10.804057 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816096 6.126254 4.646944 3.869983 34 H 2.644976 4.592446 5.110264 6.042216 4.134002 35 H 6.390870 4.862537 5.727414 4.886719 6.512241 36 H 6.128960 5.779472 4.315681 6.388861 6.559179 37 H 6.991045 4.636390 5.931115 5.351713 7.578699 38 H 3.677387 5.656742 5.119683 5.614993 3.141403 39 H 4.677425 7.270707 3.372761 7.413558 4.267018 40 H 5.003100 8.507865 2.161972 9.978242 6.284226 41 H 5.755407 9.427340 2.144303 9.832593 5.512393 42 H 1.081213 6.934019 5.131902 8.204508 3.148262 43 H 7.602781 1.080661 9.815388 2.947048 8.461791 44 H 3.134150 8.477145 6.176376 8.508758 1.081417 45 H 9.016646 2.729468 11.340675 2.164275 9.445080 46 H 7.369807 4.037323 8.850014 2.145964 7.037019 47 H 10.756257 5.069346 13.191306 3.407429 10.805193 48 H 9.440287 5.897362 11.142509 3.408302 8.796345 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388234 33 H 5.724743 4.959235 6.826984 6.196974 7.035130 34 H 7.067276 6.504688 8.287824 7.812289 8.621887 35 H 6.224131 4.673027 7.163238 5.859148 7.011349 36 H 7.682962 6.353539 8.740559 7.592824 8.705901 37 H 6.511205 5.540306 7.606921 6.790552 7.733317 38 H 6.937309 5.272641 7.792676 6.348978 7.540683 39 H 8.799837 7.016083 9.685938 8.091635 9.375340 40 H 11.144918 10.237294 12.381625 11.568078 12.580702 41 H 11.211658 9.485829 12.145386 10.565206 11.855811 42 H 9.183117 8.526874 10.302015 9.719791 10.551027 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628683 8.166192 10.342537 8.990595 10.053495 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352643 3.259403 0.000000 34 H 9.983713 2.602147 1.779799 0.000000 35 H 8.252690 3.058808 4.254769 4.738209 0.000000 36 H 9.984345 2.498500 4.713485 4.524662 1.776397 37 H 9.041618 2.475764 4.854599 4.871503 1.774394 38 H 8.708375 4.031755 2.590986 3.460236 3.479937 39 H 10.524015 4.309878 4.524475 4.584990 3.530558 40 H 13.938088 4.492686 6.144220 4.648776 6.444193 41 H 13.000190 5.796710 6.597035 6.121140 5.549541 42 H 11.824319 4.890382 3.588089 2.544640 6.823655 43 H 6.630903 5.145045 4.654731 5.372546 5.919677 44 H 11.034025 6.955120 4.763839 5.186170 7.107921 45 H 4.580171 6.837139 5.914358 7.076209 6.693341 46 H 4.596624 5.569430 4.485393 6.007395 3.808840 47 H 2.673788 8.950451 7.708644 9.122316 8.185002 48 H 2.674430 8.045499 6.697121 8.343824 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694772 2.413518 0.000000 40 H 4.942853 6.142398 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392824 7.164348 4.507443 5.345866 4.639839 43 H 6.815959 5.598575 6.650148 8.331180 9.347673 44 H 7.242555 8.325090 3.665314 4.650120 7.100203 45 H 7.997232 6.729820 7.455336 9.302932 11.181109 46 H 5.517890 4.921040 4.374413 6.001139 9.482338 47 H 9.728435 8.524085 8.818574 10.742201 13.283600 48 H 7.835700 7.199004 6.444915 8.069142 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472524 7.597202 0.000000 44 H 5.775711 4.165362 9.283992 0.000000 45 H 11.649130 9.214084 2.256007 10.091581 0.000000 46 H 8.468154 7.982803 4.790295 7.426882 4.295988 47 H 13.195834 11.109460 4.703400 11.264601 2.453586 48 H 10.510203 10.134636 6.341531 8.971579 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337021897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1324 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000608 -0.000002711 -0.000001946 2 9 0.000000391 -0.000001990 -0.000000402 3 9 -0.000000284 0.000001265 0.000000394 4 8 -0.000000270 0.000001294 0.000000570 5 7 0.000000157 -0.000000899 0.000002646 6 7 0.000000029 -0.000000216 -0.000001337 7 7 -0.000000208 0.000000341 0.000003436 8 7 0.000000050 -0.000000838 0.000004750 9 7 -0.000000406 0.000002059 -0.000000702 10 6 -0.000000004 0.000000074 0.000000183 11 6 0.000000150 -0.000000343 -0.000001356 12 6 0.000000182 -0.000001146 0.000001246 13 6 -0.000000098 0.000000379 0.000000240 14 6 -0.000000112 0.000000936 -0.000002420 15 6 0.000000172 -0.000000959 -0.000001465 16 6 0.000000170 -0.000000670 0.000000075 17 6 -0.000000371 0.000001749 0.000000548 18 6 0.000000316 -0.000001058 -0.000001442 19 6 0.000000083 -0.000000392 0.000000042 20 6 -0.000000428 0.000002069 0.000000610 21 6 0.000000196 -0.000001602 0.000003570 22 6 0.000000545 -0.000002484 -0.000001795 23 6 -0.000000196 0.000000996 0.000000311 24 6 0.000000126 -0.000000418 -0.000001341 25 6 -0.000000230 0.000000226 0.000004678 26 6 0.000000294 -0.000001193 -0.000001604 27 6 -0.000000177 0.000001020 -0.000000916 28 6 0.000000140 -0.000000584 -0.000001399 29 6 -0.000000352 0.000001664 -0.000000767 30 6 -0.000000178 0.000000860 -0.000001002 31 6 -0.000000145 0.000001563 -0.000000911 32 1 0.000000288 -0.000001165 -0.000001741 33 1 0.000000207 -0.000001283 0.000001273 34 1 0.000000391 -0.000002168 0.000000918 35 1 -0.000000282 0.000001785 -0.000002129 36 1 -0.000000195 0.000001373 -0.000002390 37 1 -0.000000011 0.000000621 -0.000003542 38 1 -0.000000320 0.000001340 0.000001637 39 1 -0.000000530 0.000002573 0.000000765 40 1 0.000000243 -0.000001235 -0.000000182 41 1 -0.000000644 0.000003131 0.000000874 42 1 0.000000391 -0.000002604 0.000003290 43 1 0.000000724 -0.000003339 -0.000001992 44 1 -0.000000385 0.000001059 0.000005480 45 1 0.000000515 -0.000002296 -0.000001972 46 1 -0.000000302 0.000001616 -0.000000699 47 1 0.000000294 -0.000001166 -0.000001670 48 1 -0.000000531 0.000002769 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000019 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 5.68D-11 DEPred=-2.65D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00199 0.00288 0.00367 0.00518 Eigenvalues --- 0.00563 0.00987 0.01252 0.01470 0.01514 Eigenvalues --- 0.01817 0.01915 0.01967 0.02066 0.02075 Eigenvalues --- 0.02135 0.02143 0.02159 0.02175 0.02186 Eigenvalues --- 0.02191 0.02205 0.02212 0.02223 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02309 0.02479 Eigenvalues --- 0.02518 0.02529 0.02915 0.03875 0.04396 Eigenvalues --- 0.04846 0.04957 0.05520 0.05615 0.05697 Eigenvalues --- 0.05826 0.05887 0.06593 0.06702 0.07025 Eigenvalues --- 0.07436 0.08070 0.08602 0.09338 0.12162 Eigenvalues --- 0.14205 0.14790 0.15785 0.15966 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16011 Eigenvalues --- 0.16044 0.16082 0.16130 0.16969 0.17413 Eigenvalues --- 0.17804 0.18885 0.20092 0.21997 0.22258 Eigenvalues --- 0.22745 0.22860 0.23444 0.23797 0.24219 Eigenvalues --- 0.24293 0.24724 0.24863 0.24981 0.25011 Eigenvalues --- 0.25112 0.25709 0.25874 0.26587 0.27448 Eigenvalues --- 0.27939 0.28846 0.29326 0.30324 0.30946 Eigenvalues --- 0.32390 0.33035 0.34044 0.34449 0.34507 Eigenvalues --- 0.34519 0.34556 0.34820 0.35047 0.35214 Eigenvalues --- 0.35400 0.35415 0.35454 0.35474 0.35540 Eigenvalues --- 0.35561 0.35632 0.35784 0.35958 0.36040 Eigenvalues --- 0.36501 0.41297 0.41914 0.42468 0.42784 Eigenvalues --- 0.42954 0.44687 0.45152 0.45763 0.46317 Eigenvalues --- 0.46740 0.47022 0.47576 0.47669 0.47867 Eigenvalues --- 0.48785 0.49134 0.49810 0.50357 0.52332 Eigenvalues --- 0.53492 0.54296 0.56401 0.57187 0.61484 Eigenvalues --- 0.64687 0.67136 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.37337108D-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: 0.72596 0.27404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 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0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 -0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 0.00000 0.00000 -0.72663 D7 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0.00000 3.14011 D116 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.250672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704286 2.570922 2 9 0 -3.564820 -1.109976 1.739315 3 9 0 -6.999552 -1.094725 -1.432811 4 8 0 -0.861947 0.278058 -1.256854 5 7 0 -2.124831 2.034349 0.723228 6 7 0 1.547882 -1.024379 0.235683 7 7 0 -1.821420 2.733843 -0.390131 8 7 0 -3.503553 3.733395 0.726711 9 7 0 8.642969 0.946365 -1.673441 10 6 0 -1.552119 -0.212996 -0.137302 11 6 0 -0.886021 -1.565479 0.263596 12 6 0 -1.425655 0.802115 1.021568 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803086 -2.517113 -0.931027 15 6 0 0.477277 -1.386079 0.874179 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505739 -0.250991 -1.770247 18 6 0 2.648435 -0.970089 1.060241 19 6 0 -5.297761 -1.109804 0.177564 20 6 0 -4.837587 -0.460828 -2.112653 21 6 0 -3.129637 2.640730 1.372351 22 6 0 2.400715 -1.306949 2.367877 23 6 0 -5.712832 -0.887142 -1.126572 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678047 3.740844 -0.344525 26 6 0 5.121889 -0.592250 1.253812 27 6 0 4.010132 -0.145492 -0.841770 28 6 0 6.330833 -0.203720 0.702304 29 6 0 5.214306 0.244684 -1.404722 30 6 0 6.383946 0.218556 -0.633786 31 6 0 7.629335 0.619731 -1.207264 32 1 0 -1.530004 -2.010454 1.028558 33 1 0 -0.367218 1.031182 1.170258 34 1 0 -1.840320 0.404095 1.947700 35 1 0 -0.145412 -2.104238 -1.697321 36 1 0 -1.793421 -2.677841 -1.364705 37 1 0 -0.405320 -3.484085 -0.612451 38 1 0 -1.056707 1.232899 -1.319143 39 1 0 -2.797720 0.074423 -2.524081 40 1 0 -5.986096 -1.444425 0.944391 41 1 0 -5.196003 -0.299730 -3.123037 42 1 0 -3.543977 2.261832 2.296354 43 1 0 3.083540 -1.339306 3.204855 44 1 0 -2.698146 4.503504 -1.110950 45 1 0 5.101931 -0.923742 2.286715 46 1 0 3.099309 -0.127519 -1.429607 47 1 0 7.236913 -0.227473 1.298209 48 1 0 5.255662 0.571111 -2.438477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064539 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329911 8.709044 3.119501 4.804408 7 N 5.922099 4.727466 6.523662 2.775370 1.349415 8 N 7.145114 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841556 15.776959 9.537484 11.084821 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091202 6.377395 2.814713 5.019897 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251819 9.965666 4.387434 5.650158 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650503 21 C 5.946310 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127951 5.860862 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123664 5.183634 6.606410 25 C 7.063503 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715656 12.425770 6.547302 7.726285 27 C 4.971126 8.060529 11.066324 4.908039 6.696170 28 C 6.074675 9.991027 13.529663 7.470374 8.746865 29 C 6.288425 9.423010 12.287113 6.078143 7.848185 30 C 6.761767 10.313804 13.471495 7.272876 8.805560 31 C 8.186358 11.703987 14.730736 8.498298 10.043491 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269604 3.890121 7.435275 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948876 6.933132 2.526414 5.187009 36 H 4.785420 3.902690 5.441938 3.101067 5.164690 37 H 3.825404 4.598873 7.061581 3.844150 5.932442 38 H 5.198057 4.597158 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850989 3.417575 6.092138 4.873800 2.130833 43 H 2.446577 6.811834 11.101194 6.171675 6.683348 44 H 7.998425 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686017 12.661358 7.040528 7.963723 46 H 4.900507 7.444320 10.145073 3.985710 6.049795 47 H 6.774614 10.846696 14.521967 8.507375 9.648248 48 H 7.112147 9.903580 12.408732 6.237568 8.161441 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956617 2.253000 0.000000 9 N 7.607158 10.693241 12.691188 0.000000 10 C 3.226061 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577096 2.425098 3.605136 10.424062 1.545775 13 C 4.665946 3.410362 4.382625 11.816236 1.533407 14 C 3.019357 5.376069 7.007815 10.088351 2.549511 15 C 1.297960 4.884286 6.486738 8.866182 2.552972 16 C 5.516726 4.293473 4.650958 12.916637 2.574844 17 C 5.491901 3.694711 4.702142 12.207955 2.546485 18 C 1.376248 5.983503 7.751191 6.861505 4.433052 19 C 6.846423 5.213526 5.193970 14.212601 3.864356 20 C 6.826894 4.719139 5.237666 13.560918 3.841579 21 C 6.050142 2.196917 1.323096 12.277702 3.593239 22 C 2.313746 6.462278 7.934663 7.770162 4.805991 23 C 7.388676 5.366280 5.446552 14.482743 4.329510 24 C 2.452232 6.701658 8.602776 5.392137 5.542894 25 C 6.395504 1.322852 1.352428 11.736291 4.116249 26 C 3.741236 7.872420 9.663710 4.830544 6.827987 27 C 2.827724 6.519322 8.600079 4.831874 5.607091 28 C 4.875227 8.733953 10.593235 3.508965 7.927544 29 C 4.212376 7.531717 9.628872 3.510028 6.899299 30 C 5.068370 8.585690 10.581479 2.591095 7.963282 31 C 6.462915 9.718743 11.720767 1.162525 9.281021 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960806 2.729208 4.163567 9.448666 2.159093 34 H 4.056039 3.300537 3.916810 11.104326 2.193421 35 H 2.787445 5.284391 7.157584 9.302817 2.826532 36 H 4.057029 5.498809 6.957192 11.052078 2.764092 37 H 3.253380 6.381019 7.967712 10.130455 3.498705 38 H 3.781094 1.923716 4.052784 9.710373 1.932044 39 H 5.263831 3.546748 4.945091 11.505357 2.707553 40 H 7.578887 6.048421 5.746323 15.052524 4.727222 41 H 7.568758 5.297088 5.826752 13.970369 4.711690 42 H 6.400983 3.226019 2.151955 12.884540 4.001868 43 H 3.357589 7.319365 8.675442 7.741402 5.824768 44 H 7.099272 2.102362 2.149127 11.899182 4.950428 45 H 4.104646 8.275037 9.908425 5.631970 7.117401 46 H 2.446319 5.786319 7.946959 5.651977 4.828369 47 H 5.842011 9.678496 11.461793 3.490787 8.905503 48 H 4.841937 7.678426 9.835766 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565993 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698397 8.332608 6.601814 4.727230 27 C 5.216369 5.823896 7.054957 5.366528 4.118811 28 C 7.357298 7.827946 9.436253 7.675439 5.974247 29 C 6.578295 7.091311 8.324557 6.637840 5.503837 30 C 7.539263 8.004412 9.437791 7.695821 6.303773 31 C 8.913465 9.327047 10.736866 9.001213 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084340 3.426256 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612515 43 H 4.945662 5.448419 7.188406 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352984 6.869393 8.599116 6.911000 4.857616 46 H 4.562622 5.229511 6.210439 4.602981 3.710318 47 H 8.297152 8.727924 10.419696 8.651793 6.871306 48 H 7.041767 7.527634 8.575414 6.965483 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287123 6.820670 4.493861 4.968099 22 C 6.653919 7.288712 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791932 1.469603 9.262374 9.160179 25 C 4.871493 4.318854 7.248287 5.537533 5.044199 26 C 9.122906 9.148626 2.509623 10.487864 10.513872 27 C 8.113220 7.573739 2.480287 9.413067 8.944088 28 C 10.318471 10.142677 3.778293 11.675639 11.520577 29 C 9.433830 8.741767 3.759709 10.716428 10.101458 30 C 10.463309 9.965837 4.270439 11.784953 11.338933 31 C 11.808578 11.183246 5.698989 13.115597 12.546373 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620960 5.466217 5.743501 34 H 2.891718 4.126244 4.777539 4.168834 5.120368 35 H 4.553601 3.838182 4.086077 5.572324 4.988967 36 H 3.356484 2.997682 5.341055 4.137358 3.839467 37 H 4.534307 4.626661 4.294588 5.495209 5.570967 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780479 7.093607 4.351202 5.340941 43 H 7.572335 8.327945 2.219235 8.914223 9.580807 44 H 5.757949 4.867453 7.953629 6.318820 5.497746 45 H 9.245020 9.539577 2.743361 10.613046 10.879464 46 H 7.351390 6.614979 2.666938 8.605735 7.973203 47 H 11.249334 11.172312 4.654271 12.615562 12.549182 48 H 9.774624 8.825222 4.627522 11.001995 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816093 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943984 0.000000 26 C 8.863063 3.026008 11.097043 1.402629 9.064733 27 C 7.977573 3.773730 9.755367 1.402182 7.751297 28 C 9.901533 4.408750 12.200890 2.424060 9.890164 29 C 9.114525 4.955438 10.989119 2.424701 8.696918 30 C 10.019969 5.215676 12.157197 2.801043 9.726762 31 C 11.246970 6.620589 13.427234 4.229613 10.804064 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816097 6.126254 4.646950 3.869983 34 H 2.644976 4.592450 5.110263 6.042222 4.134002 35 H 6.390869 4.862538 5.727411 4.886718 6.512241 36 H 6.128959 5.779472 4.315679 6.388859 6.559180 37 H 6.991044 4.636389 5.931114 5.351710 7.578698 38 H 3.677386 5.656740 5.119683 5.614994 3.141403 39 H 4.677423 7.270706 3.372761 7.413556 4.267016 40 H 5.003099 8.507868 2.161972 9.978243 6.284227 41 H 5.755404 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934023 5.131899 8.204515 3.148262 43 H 7.602784 1.080661 9.815389 2.947048 8.461791 44 H 3.134150 8.477145 6.176376 8.508761 1.081417 45 H 9.016664 2.729469 11.340677 2.164275 9.445096 46 H 7.369799 4.037323 8.850011 2.145964 7.037008 47 H 10.756274 5.069346 13.191308 3.407429 10.805209 48 H 9.440284 5.897361 11.142506 3.408302 8.796339 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724754 4.959235 6.826994 6.196976 7.035137 34 H 7.067286 6.504689 8.287834 7.812291 8.621893 35 H 6.224127 4.673029 7.163234 5.859149 7.011348 36 H 7.682958 6.353541 8.740555 7.592825 8.705900 37 H 6.511197 5.540307 7.606913 6.790553 7.733313 38 H 6.937313 5.272637 7.792680 6.348976 7.540684 39 H 8.799837 7.016080 9.685938 8.091632 9.375339 40 H 11.144921 10.237293 12.381627 11.568078 12.580703 41 H 11.211657 9.485825 12.145385 10.565203 11.855809 42 H 9.183132 8.526875 10.302030 9.719793 10.551036 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628695 8.166188 10.342549 8.990592 10.053500 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352650 3.259402 0.000000 34 H 9.983720 2.602147 1.779799 0.000000 35 H 8.252688 3.058808 4.254771 4.738210 0.000000 36 H 9.984343 2.498500 4.713486 4.524661 1.776397 37 H 9.041614 2.475765 4.854600 4.871503 1.774394 38 H 8.708377 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309880 4.524475 4.584989 3.530557 40 H 13.938089 4.492687 6.144220 4.648776 6.444190 41 H 13.000188 5.796712 6.597035 6.121140 5.549538 42 H 11.824329 4.890381 3.588090 2.544640 6.823654 43 H 6.630902 5.145045 4.654731 5.372549 5.919678 44 H 11.034031 6.955120 4.763839 5.186170 7.107920 45 H 4.580171 6.837138 5.914372 7.076222 6.693334 46 H 4.596624 5.569431 4.485388 6.007392 3.808846 47 H 2.673788 8.950450 7.708657 9.122328 8.184997 48 H 2.674430 8.045500 6.697120 8.343824 6.072760 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150829 4.694772 2.413518 0.000000 40 H 4.942849 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345863 4.639837 43 H 6.815960 5.598575 6.650146 8.331179 9.347676 44 H 7.242556 8.325090 3.665313 4.650119 7.100204 45 H 7.997225 6.729809 7.455342 9.302933 11.181113 46 H 5.517895 4.921047 4.374404 6.001134 9.482336 47 H 9.728430 8.524075 8.818579 10.742201 13.283604 48 H 7.835703 7.199007 6.444910 8.069137 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472524 7.597207 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649130 9.214103 2.256009 10.091597 0.000000 46 H 8.468150 7.982797 4.790294 7.426870 4.295988 47 H 13.195833 11.109479 4.703400 11.264617 2.453586 48 H 10.510198 10.134634 6.341530 8.971572 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336231874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1628 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2429 1643. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000577 -0.000002760 -0.000001934 2 9 0.000000396 -0.000001989 -0.000000396 3 9 -0.000000209 0.000001275 0.000000428 4 8 -0.000000314 0.000001295 0.000000553 5 7 0.000000341 -0.000000887 0.000002416 6 7 0.000000076 -0.000000237 -0.000001343 7 7 -0.000000338 0.000000382 0.000003477 8 7 -0.000000027 -0.000000708 0.000004661 9 7 -0.000000293 0.000002092 -0.000000755 10 6 0.000000089 0.000000104 0.000000170 11 6 0.000000165 -0.000000328 -0.000001335 12 6 0.000000148 -0.000001107 0.000001311 13 6 -0.000000023 0.000000408 0.000000183 14 6 -0.000000087 0.000000924 -0.000002429 15 6 0.000000210 -0.000000952 -0.000001447 16 6 0.000000131 -0.000000719 0.000000229 17 6 -0.000000464 0.000001751 0.000000432 18 6 0.000000286 -0.000001048 -0.000001469 19 6 0.000000053 -0.000000398 0.000000039 20 6 -0.000000408 0.000002064 0.000000663 21 6 0.000000146 -0.000001632 0.000003695 22 6 0.000000554 -0.000002456 -0.000001839 23 6 -0.000000251 0.000001016 0.000000191 24 6 0.000000101 -0.000000418 -0.000001344 25 6 -0.000000076 0.000000080 0.000004713 26 6 0.000000306 -0.000001175 -0.000001610 27 6 -0.000000133 0.000001018 -0.000000946 28 6 0.000000183 -0.000000502 -0.000001549 29 6 -0.000000203 0.000001637 -0.000000691 30 6 -0.000000053 0.000000908 -0.000001076 31 6 -0.000000580 0.000001422 -0.000000707 32 1 0.000000261 -0.000001161 -0.000001738 33 1 0.000000188 -0.000001294 0.000001264 34 1 0.000000386 -0.000002187 0.000000935 35 1 -0.000000281 0.000001792 -0.000002124 36 1 -0.000000212 0.000001376 -0.000002392 37 1 -0.000000017 0.000000627 -0.000003536 38 1 -0.000000313 0.000001332 0.000001638 39 1 -0.000000519 0.000002572 0.000000780 40 1 0.000000235 -0.000001239 -0.000000177 41 1 -0.000000636 0.000003129 0.000000897 42 1 0.000000357 -0.000002634 0.000003359 43 1 0.000000730 -0.000003333 -0.000001977 44 1 -0.000000394 0.000001060 0.000005483 45 1 0.000000501 -0.000002272 -0.000001956 46 1 -0.000000295 0.000001587 -0.000000693 47 1 0.000000251 -0.000001143 -0.000001668 48 1 -0.000000543 0.000002731 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000044 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 1.55D-11 DEPred=-1.25D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00193 0.00281 0.00359 0.00545 Eigenvalues --- 0.00567 0.00989 0.01259 0.01475 0.01514 Eigenvalues --- 0.01814 0.01915 0.01972 0.02066 0.02076 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02187 Eigenvalues --- 0.02190 0.02207 0.02211 0.02225 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02305 0.02477 Eigenvalues --- 0.02520 0.02548 0.02917 0.03886 0.04374 Eigenvalues --- 0.04877 0.04972 0.05526 0.05620 0.05695 Eigenvalues --- 0.05828 0.05904 0.06596 0.06712 0.07003 Eigenvalues --- 0.07457 0.08145 0.08583 0.09347 0.12377 Eigenvalues --- 0.14612 0.14739 0.15784 0.15964 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16059 0.16081 0.16144 0.17001 0.17395 Eigenvalues --- 0.17840 0.18911 0.20127 0.21985 0.22209 Eigenvalues --- 0.22769 0.22859 0.23471 0.23899 0.24154 Eigenvalues --- 0.24300 0.24704 0.24836 0.24957 0.25006 Eigenvalues --- 0.25157 0.25696 0.25881 0.26631 0.27438 Eigenvalues --- 0.28076 0.28909 0.29340 0.30288 0.30995 Eigenvalues --- 0.32345 0.33040 0.33740 0.34450 0.34492 Eigenvalues --- 0.34521 0.34542 0.34817 0.35040 0.35298 Eigenvalues --- 0.35404 0.35415 0.35467 0.35471 0.35538 Eigenvalues --- 0.35566 0.35631 0.35768 0.35912 0.36043 Eigenvalues --- 0.36293 0.41368 0.41897 0.42481 0.42875 Eigenvalues --- 0.42964 0.44523 0.45130 0.45746 0.46233 Eigenvalues --- 0.46728 0.47120 0.47639 0.47673 0.47872 Eigenvalues --- 0.48800 0.49058 0.49757 0.50275 0.52653 Eigenvalues --- 0.53449 0.54249 0.56533 0.57147 0.61382 Eigenvalues --- 0.64720 0.66701 1.26905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.61472684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30615 0.69385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 0.00000 -0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 0.00000 1.98250 A37 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.116250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704307 2.570916 2 9 0 -3.564816 -1.109972 1.739318 3 9 0 -6.999558 -1.094716 -1.432798 4 8 0 -0.861948 0.278050 -1.256861 5 7 0 -2.124820 2.034347 0.723222 6 7 0 1.547880 -1.024383 0.235682 7 7 0 -1.821412 2.733838 -0.390141 8 7 0 -3.503533 3.733402 0.726709 9 7 0 8.642962 0.946391 -1.673430 10 6 0 -1.552118 -0.213001 -0.137306 11 6 0 -0.886023 -1.565485 0.263592 12 6 0 -1.425648 0.802111 1.021561 13 6 0 -3.028448 -0.454671 -0.474032 14 6 0 -0.803090 -2.517119 -0.931031 15 6 0 0.477275 -1.386088 0.874175 16 6 0 -3.962272 -0.887622 0.467565 17 6 0 -3.505744 -0.250993 -1.770246 18 6 0 2.648432 -0.970097 1.060239 19 6 0 -5.297763 -1.109797 0.177572 20 6 0 -4.837593 -0.460827 -2.112648 21 6 0 -3.129619 2.640735 1.372350 22 6 0 2.400713 -1.306966 2.367873 23 6 0 -5.712836 -0.887136 -1.126563 24 6 0 3.943313 -0.567492 0.493734 25 6 0 -2.678033 3.740843 -0.344531 26 6 0 5.121884 -0.592242 1.253817 27 6 0 4.010130 -0.145495 -0.841769 28 6 0 6.330827 -0.203706 0.702311 29 6 0 5.214302 0.244688 -1.404719 30 6 0 6.383941 0.218568 -0.633780 31 6 0 7.629329 0.619750 -1.207255 32 1 0 -1.530007 -2.010459 1.028554 33 1 0 -0.367210 1.031175 1.170249 34 1 0 -1.840312 0.404094 1.947696 35 1 0 -0.145414 -2.104247 -1.697325 36 1 0 -1.793426 -2.677844 -1.364710 37 1 0 -0.405328 -3.484093 -0.612454 38 1 0 -1.056706 1.232891 -1.319151 39 1 0 -2.797725 0.074417 -2.524082 40 1 0 -5.986096 -1.444415 0.944401 41 1 0 -5.196011 -0.299729 -3.123030 42 1 0 -3.543956 2.261842 2.296355 43 1 0 3.083538 -1.339328 3.204850 44 1 0 -2.698132 4.503501 -1.110959 45 1 0 5.101925 -0.923732 2.286720 46 1 0 3.099308 -0.127528 -1.429609 47 1 0 7.236905 -0.227452 1.298218 48 1 0 5.255659 0.571114 -2.438474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601778 4.267222 6.291716 0.000000 5 N 5.064546 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329907 8.709045 3.119501 4.804399 7 N 5.922107 4.727465 6.523661 2.775369 1.349415 8 N 7.145120 4.948475 6.340062 4.780374 2.188069 9 N 9.346511 12.841547 15.776959 9.537480 11.084797 10 C 3.853963 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662128 2.957580 6.378895 2.404913 1.447845 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091205 6.377398 2.814711 5.019897 15 C 1.747558 4.142851 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251813 9.965665 4.387436 5.650151 19 C 6.530188 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946315 3.793662 6.066207 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127956 5.860862 23 C 7.489515 3.588443 1.338851 4.990566 4.983034 24 C 3.976363 7.630057 11.123664 5.183634 6.606396 25 C 7.063511 5.353431 6.575906 4.015152 2.087647 26 C 4.700494 8.715647 12.425768 6.547301 7.726268 27 C 4.971126 8.060523 11.066325 4.908038 6.696157 28 C 6.074675 9.991019 13.529662 7.470372 8.746844 29 C 6.288426 9.423004 12.287114 6.078141 7.848168 30 C 6.761767 10.313796 13.471495 7.272873 8.805539 31 C 8.186358 11.703979 14.730737 8.498295 10.043468 32 H 2.768738 2.335918 6.067357 3.302529 4.099694 33 H 3.269613 3.890120 7.435275 2.588982 2.072531 34 H 3.396711 2.304286 6.347597 3.352949 2.058642 35 H 4.379222 4.948879 6.933139 2.526413 5.187008 36 H 4.785417 3.902696 5.441943 3.101062 5.164690 37 H 3.825398 4.598875 7.061583 3.844149 5.932442 38 H 5.198064 4.597158 6.383429 0.976490 2.440182 39 H 6.457649 4.490856 4.495906 2.322616 3.852157 40 H 6.933465 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850993 3.417580 6.092146 4.873802 2.130833 43 H 2.446576 6.811829 11.101191 6.171681 6.683350 44 H 7.998433 6.355022 7.067240 4.609479 3.128838 45 H 4.431604 8.686008 12.661356 7.040528 7.963705 46 H 4.900507 7.444317 10.145076 3.985710 6.049785 47 H 6.774614 10.846686 14.521965 8.507373 9.648226 48 H 7.112147 9.903574 12.408735 6.237565 8.161424 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956608 2.253000 0.000000 9 N 7.607158 10.693219 12.691156 0.000000 10 C 3.226058 2.969899 4.486495 10.375140 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577088 2.425098 3.605136 10.424045 1.545775 13 C 4.665945 3.410361 4.382629 11.816232 1.533408 14 C 3.019361 5.376067 7.007817 10.088358 2.549511 15 C 1.297960 4.884286 6.486737 8.866182 2.552972 16 C 5.516724 4.293473 4.650963 12.916631 2.574844 17 C 5.491902 3.694710 4.702148 12.207954 2.546485 18 C 1.376248 5.983497 7.751181 6.861505 4.433050 19 C 6.846422 5.213525 5.193976 14.212597 3.864356 20 C 6.826895 4.719138 5.237673 13.560919 3.841579 21 C 6.050132 2.196917 1.323096 12.277672 3.593241 22 C 2.313746 6.462281 7.934661 7.770162 4.805992 23 C 7.388676 5.366279 5.446559 14.482742 4.329510 24 C 2.452232 6.701647 8.602760 5.392137 5.542891 25 C 6.395496 1.322852 1.352428 11.736262 4.116249 26 C 3.741236 7.872405 9.663687 4.830544 6.827983 27 C 2.827723 6.519310 8.600063 4.831874 5.607087 28 C 4.875227 8.733935 10.593207 3.508965 7.927538 29 C 4.212376 7.531701 9.628851 3.510028 6.899294 30 C 5.068370 8.585672 10.581452 2.591095 7.963276 31 C 6.462915 9.718722 11.720736 1.162525 9.281015 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960794 2.729209 4.163566 9.448645 2.159093 34 H 4.056030 3.300537 3.916810 11.104308 2.193421 35 H 2.787447 5.284389 7.157586 9.302823 2.826532 36 H 4.057032 5.498806 6.957196 11.052084 2.764091 37 H 3.253387 6.381017 7.967714 10.130469 3.498705 38 H 3.781092 1.923715 4.052785 9.710363 1.932044 39 H 5.263833 3.546747 4.945096 11.505358 2.707553 40 H 7.578885 6.048420 5.746329 15.052519 4.727223 41 H 7.568760 5.297087 5.826759 13.970373 4.711690 42 H 6.400972 3.226019 2.151956 12.884509 4.001871 43 H 3.357589 7.319370 8.675441 7.741403 5.824769 44 H 7.099265 2.102362 2.149127 11.899152 4.950428 45 H 4.104647 8.275022 9.908402 5.631970 7.117397 46 H 2.446318 5.786311 7.946949 5.651977 4.828366 47 H 5.842011 9.678476 11.461762 3.490787 8.905497 48 H 4.841936 7.678410 9.835745 3.492842 7.228834 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443011 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166444 21 C 4.894421 2.531227 3.605676 6.109154 5.428920 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565982 7.039513 5.325349 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166254 6.698383 8.332604 6.601820 4.727230 27 C 5.216369 5.823885 7.054955 5.366531 4.118810 28 C 7.357298 7.827930 9.436249 7.675445 5.974248 29 C 6.578295 7.091298 8.324555 6.637844 5.503837 30 C 7.539264 8.004396 9.437788 7.695827 6.303773 31 C 8.913465 9.327030 10.736862 9.001219 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119040 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615291 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083814 2.871087 3.914108 6.384891 5.612512 43 H 4.945662 5.448420 7.188405 5.796429 3.496690 44 H 6.481182 4.457258 5.009816 7.274109 6.979343 45 H 6.352985 6.869379 8.599113 6.911007 4.857617 46 H 4.562622 5.229502 6.210439 4.602982 3.710317 47 H 8.297153 8.727908 10.419692 8.651801 6.871306 48 H 7.041766 7.527621 8.575412 6.965487 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736475 4.287128 6.820660 4.493866 4.968105 22 C 6.653916 7.288713 1.372863 8.006424 8.554770 23 C 2.367640 2.385427 8.642904 1.386590 1.385696 24 C 7.912107 7.791933 1.469603 9.262372 9.160180 25 C 4.871494 4.318857 7.248280 5.537535 5.044201 26 C 9.122901 9.148626 2.509623 10.487859 10.513873 27 C 8.113217 7.573741 2.480287 9.413065 8.944090 28 C 10.318465 10.142677 3.778293 11.675635 11.520577 29 C 9.433827 8.741768 3.759709 10.716426 10.101461 30 C 10.463304 9.965837 4.270439 11.784950 11.338935 31 C 11.808573 11.183246 5.698989 13.115593 12.546375 32 H 2.737039 3.851303 4.306125 3.966276 4.817533 33 H 4.135216 4.487857 3.620951 5.466216 5.743501 34 H 2.891717 4.126244 4.777531 4.168833 5.120368 35 H 4.553605 3.838187 4.086078 5.572330 4.988974 36 H 3.356489 2.997682 5.341056 4.137364 3.839469 37 H 4.534309 4.626661 4.294593 5.495211 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866716 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665867 4.780486 7.093595 4.351210 5.340948 43 H 7.572332 8.327946 2.219235 8.914219 9.580807 44 H 5.757950 4.867454 7.953623 6.318822 5.497748 45 H 9.245014 9.539576 2.743361 10.613041 10.879463 46 H 7.351389 6.614982 2.666938 8.605735 7.973206 47 H 11.249327 11.172311 4.654271 12.615557 12.549182 48 H 9.774621 8.825223 4.627522 11.001994 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036214 8.844039 0.000000 24 C 7.816077 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589257 7.943970 0.000000 26 C 8.863041 3.026007 11.097041 1.402629 9.064714 27 C 7.977557 3.773730 9.755368 1.402182 7.751283 28 C 9.901507 4.408750 12.200888 2.424060 9.890141 29 C 9.114504 4.955438 10.989120 2.424701 8.696899 30 C 10.019944 5.215676 12.157197 2.801043 9.726739 31 C 11.246942 6.620589 13.427233 4.229613 10.804037 32 H 4.930574 4.211798 4.837607 5.685544 6.023355 33 H 3.203504 3.816098 6.126254 4.646936 3.869983 34 H 2.644977 4.592447 5.110263 6.042210 4.134003 35 H 6.390871 4.862536 5.727418 4.886721 6.512241 36 H 6.128963 5.779471 4.315684 6.388863 6.559180 37 H 6.991046 4.636389 5.931116 5.351718 7.578699 38 H 3.677387 5.656745 5.119683 5.614990 3.141403 39 H 4.677427 7.270709 3.372761 7.413559 4.267019 40 H 5.003104 8.507863 2.161972 9.978239 6.284229 41 H 5.755410 9.427341 2.144303 9.832595 5.512395 42 H 1.081213 6.934017 5.131907 8.204497 3.148262 43 H 7.602782 1.080661 9.815387 2.947048 8.461794 44 H 3.134150 8.477147 6.176378 8.508749 1.081417 45 H 9.016641 2.729469 11.340675 2.164275 9.445077 46 H 7.369789 4.037323 8.850013 2.145964 7.036999 47 H 10.756246 5.069346 13.191306 3.407429 10.805183 48 H 9.440265 5.897362 11.142508 3.408302 8.796320 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724737 4.959221 6.826975 6.196959 7.035118 34 H 7.067271 6.504677 8.287817 7.812278 8.621877 35 H 6.224132 4.673032 7.163240 5.859153 7.011353 36 H 7.682963 6.353543 8.740561 7.592829 8.705905 37 H 6.511208 5.540314 7.606926 6.790562 7.733325 38 H 6.937308 5.272633 7.792673 6.348969 7.540677 39 H 8.799838 7.016083 9.685939 8.091635 9.375340 40 H 11.144916 10.237291 12.381622 11.568075 12.580699 41 H 11.211659 9.485830 12.145388 10.565207 11.855812 42 H 9.183108 8.526858 10.302002 9.719772 10.551010 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628677 8.166174 10.342526 8.990574 10.053477 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352630 3.259403 0.000000 34 H 9.983703 2.602148 1.779799 0.000000 35 H 8.252694 3.058808 4.254767 4.738209 0.000000 36 H 9.984349 2.498501 4.713484 4.524662 1.776397 37 H 9.041627 2.475764 4.854598 4.871503 1.774394 38 H 8.708367 4.031755 2.590986 3.460236 3.479936 39 H 10.524014 4.309877 4.524475 4.584989 3.530560 40 H 13.938085 4.492685 6.144220 4.648775 6.444196 41 H 13.000192 5.796709 6.597035 6.121139 5.549545 42 H 11.824299 4.890385 3.588088 2.544641 6.823657 43 H 6.630903 5.145045 4.654734 5.372547 5.919675 44 H 11.034004 6.955121 4.763839 5.186170 7.107920 45 H 4.580171 6.837140 5.914356 7.076207 6.693340 46 H 4.596624 5.569430 4.485376 6.007383 3.808847 47 H 2.673788 8.950451 7.708637 9.122310 8.185003 48 H 2.674430 8.045500 6.697104 8.343811 6.072763 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813902 0.000000 39 H 3.150825 4.694772 2.413518 0.000000 40 H 4.942857 6.142399 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392828 7.164351 4.507443 5.345868 4.639845 43 H 6.815958 5.598573 6.650152 8.331183 9.347671 44 H 7.242555 8.325090 3.665313 4.650121 7.100205 45 H 7.997232 6.729821 7.455338 9.302934 11.181107 46 H 5.517895 4.921051 4.374402 6.001138 9.482336 47 H 9.728437 8.524089 8.818572 10.742202 13.283597 48 H 7.835706 7.199015 6.444903 8.069140 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217771 0.000000 43 H 10.472525 7.597202 0.000000 44 H 5.775712 4.165362 9.283996 0.000000 45 H 11.649131 9.214078 2.256007 10.091579 0.000000 46 H 8.468155 7.982785 4.790295 7.426862 4.295988 47 H 13.195835 11.109448 4.703400 11.264591 2.453586 48 H 10.510204 10.134614 6.341531 8.971553 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625380 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338183318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000620 -0.000002732 -0.000001852 2 9 0.000000402 -0.000002007 -0.000000314 3 9 -0.000000287 0.000001261 0.000000380 4 8 -0.000000245 0.000001275 0.000000581 5 7 -0.000000064 -0.000000823 0.000002879 6 7 0.000000090 -0.000000226 -0.000001373 7 7 -0.000000050 0.000000287 0.000003358 8 7 0.000000037 -0.000001074 0.000004904 9 7 -0.000000430 0.000002033 -0.000000699 10 6 -0.000000093 0.000000053 0.000000206 11 6 0.000000089 -0.000000346 -0.000001414 12 6 0.000000211 -0.000001189 0.000001231 13 6 -0.000000130 0.000000363 0.000000263 14 6 -0.000000123 0.000000950 -0.000002424 15 6 0.000000244 -0.000000927 -0.000001467 16 6 0.000000123 -0.000000619 -0.000000173 17 6 -0.000000294 0.000001745 0.000000656 18 6 0.000000259 -0.000001078 -0.000001485 19 6 0.000000107 -0.000000392 0.000000018 20 6 -0.000000436 0.000002073 0.000000595 21 6 0.000000216 -0.000001580 0.000003511 22 6 0.000000506 -0.000002461 -0.000001785 23 6 -0.000000187 0.000000965 0.000000452 24 6 0.000000131 -0.000000405 -0.000001347 25 6 -0.000000268 0.000000372 0.000004624 26 6 0.000000292 -0.000001185 -0.000001606 27 6 -0.000000188 0.000001017 -0.000000916 28 6 0.000000143 -0.000000575 -0.000001407 29 6 -0.000000351 0.000001654 -0.000000768 30 6 -0.000000184 0.000000850 -0.000000989 31 6 -0.000000129 0.000001578 -0.000000912 32 1 0.000000310 -0.000001171 -0.000001735 33 1 0.000000224 -0.000001278 0.000001275 34 1 0.000000409 -0.000002139 0.000000889 35 1 -0.000000285 0.000001779 -0.000002121 36 1 -0.000000180 0.000001373 -0.000002380 37 1 -0.000000006 0.000000614 -0.000003542 38 1 -0.000000324 0.000001373 0.000001616 39 1 -0.000000539 0.000002583 0.000000750 40 1 0.000000258 -0.000001234 -0.000000199 41 1 -0.000000656 0.000003138 0.000000841 42 1 0.000000445 -0.000002562 0.000003168 43 1 0.000000719 -0.000003335 -0.000001989 44 1 -0.000000378 0.000001081 0.000005451 45 1 0.000000515 -0.000002289 -0.000001968 46 1 -0.000000291 0.000001612 -0.000000695 47 1 0.000000295 -0.000001166 -0.000001670 48 1 -0.000000527 0.000002762 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000026 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= -7.32D-11 DEPred=-3.12D-12 R= 2.35D+01 Trust test= 2.35D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00080 0.00181 0.00281 0.00367 0.00534 Eigenvalues --- 0.00565 0.00988 0.01249 0.01466 0.01517 Eigenvalues --- 0.01813 0.01913 0.01969 0.02066 0.02075 Eigenvalues --- 0.02136 0.02143 0.02161 0.02175 0.02186 Eigenvalues --- 0.02190 0.02207 0.02211 0.02223 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02306 0.02476 Eigenvalues --- 0.02520 0.02542 0.02916 0.03894 0.04506 Eigenvalues --- 0.04882 0.04973 0.05527 0.05618 0.05697 Eigenvalues --- 0.05851 0.05891 0.06566 0.06712 0.06999 Eigenvalues --- 0.07470 0.08122 0.08593 0.09359 0.12407 Eigenvalues --- 0.14656 0.14920 0.15795 0.15965 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16054 0.16081 0.16137 0.16964 0.17466 Eigenvalues --- 0.17831 0.18894 0.20245 0.21976 0.22281 Eigenvalues --- 0.22767 0.22984 0.23463 0.23900 0.24183 Eigenvalues --- 0.24285 0.24705 0.24866 0.24970 0.25007 Eigenvalues --- 0.25166 0.25722 0.25883 0.26687 0.27444 Eigenvalues --- 0.28121 0.28863 0.29369 0.30417 0.31083 Eigenvalues --- 0.32510 0.33039 0.33910 0.34449 0.34511 Eigenvalues --- 0.34530 0.34556 0.34826 0.35044 0.35266 Eigenvalues --- 0.35404 0.35415 0.35466 0.35473 0.35556 Eigenvalues --- 0.35565 0.35633 0.35790 0.35908 0.36043 Eigenvalues --- 0.36402 0.41364 0.41936 0.42483 0.42772 Eigenvalues --- 0.42967 0.44824 0.45193 0.45752 0.46341 Eigenvalues --- 0.46742 0.47093 0.47626 0.47672 0.47871 Eigenvalues --- 0.48793 0.49187 0.49840 0.50400 0.52726 Eigenvalues --- 0.53481 0.54276 0.56587 0.57135 0.61486 Eigenvalues --- 0.64616 0.66822 1.26922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.95465177D-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= 7.96915329D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 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2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 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-0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000027 0.000004 NO Predicted change in Energy=-4.416748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704258 2.570929 2 9 0 -3.564825 -1.109985 1.739309 3 9 0 -6.999543 -1.094738 -1.432832 4 8 0 -0.861945 0.278073 -1.256842 5 7 0 -2.124846 2.034350 0.723240 6 7 0 1.547886 -1.024375 0.235684 7 7 0 -1.821432 2.733852 -0.390113 8 7 0 -3.503581 3.733387 0.726721 9 7 0 8.642980 0.946325 -1.673459 10 6 0 -1.552120 -0.212988 -0.137295 11 6 0 -0.886018 -1.565470 0.263600 12 6 0 -1.425666 0.802119 1.021578 13 6 0 -3.028445 -0.454667 -0.474033 14 6 0 -0.803080 -2.517101 -0.931025 15 6 0 0.477280 -1.386066 0.874183 16 6 0 -3.962272 -0.887631 0.467554 17 6 0 -3.505733 -0.250985 -1.770249 18 6 0 2.648438 -0.970079 1.060242 19 6 0 -5.297760 -1.109815 0.177551 20 6 0 -4.837578 -0.460828 -2.112662 21 6 0 -3.129662 2.640721 1.372358 22 6 0 2.400717 -1.306925 2.367881 23 6 0 -5.712825 -0.887149 -1.126586 24 6 0 3.943321 -0.567490 0.493731 25 6 0 -2.678066 3.740846 -0.344509 26 6 0 5.121894 -0.592247 1.253810 27 6 0 4.010139 -0.145504 -0.841776 28 6 0 6.330839 -0.203727 0.702298 29 6 0 5.214314 0.244661 -1.404733 30 6 0 6.383954 0.218536 -0.633797 31 6 0 7.629345 0.619700 -1.207278 32 1 0 -1.529999 -2.010449 1.028562 33 1 0 -0.367230 1.031191 1.170274 34 1 0 -1.840332 0.404094 1.947708 35 1 0 -0.145409 -2.104223 -1.697319 36 1 0 -1.793415 -2.677833 -1.364701 37 1 0 -0.405308 -3.484072 -0.612450 38 1 0 -1.056709 1.232913 -1.319129 39 1 0 -2.797712 0.074436 -2.524079 40 1 0 -5.986096 -1.444443 0.944373 41 1 0 -5.195990 -0.299726 -3.123046 42 1 0 -3.544007 2.261815 2.296356 43 1 0 3.083542 -1.339275 3.204860 44 1 0 -2.698165 4.503510 -1.110931 45 1 0 5.101934 -0.923730 2.286716 46 1 0 3.099316 -0.127533 -1.429614 47 1 0 7.236919 -0.227479 1.298203 48 1 0 5.255671 0.571079 -2.438491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064527 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329918 8.709044 3.119502 4.804422 7 N 5.922085 4.727467 6.523665 2.775371 1.349415 8 N 7.145102 4.948468 6.340048 4.780372 2.188069 9 N 9.346512 12.841569 15.776957 9.537491 11.084857 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361970 2.389765 3.834667 12 C 3.662110 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906056 14 C 3.915733 4.091197 6.377388 2.814715 5.019897 15 C 1.747558 4.142858 7.830075 3.017309 4.300360 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251827 9.965666 4.387431 5.650169 19 C 6.530195 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946300 3.793655 6.066195 4.199683 1.341154 22 C 1.711045 6.001798 10.141762 5.127943 5.860860 23 C 7.489519 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630073 11.123664 5.183634 6.606429 25 C 7.063489 5.353429 6.575902 4.015152 2.087647 26 C 4.700494 8.715666 12.425770 6.547301 7.726303 27 C 4.971126 8.060539 11.066322 4.908044 6.696199 28 C 6.074675 9.991039 13.529663 7.470375 8.746888 29 C 6.288426 9.423022 12.287110 6.078150 7.848218 30 C 6.761767 10.313816 13.471494 7.272880 8.805590 31 C 8.186358 11.704000 14.730735 8.498304 10.043525 32 H 2.768741 2.335918 6.067363 3.302529 4.099691 33 H 3.269589 3.890122 7.435275 2.588981 2.072530 34 H 3.396698 2.304288 6.347599 3.352949 2.058642 35 H 4.379231 4.948871 6.933121 2.526416 5.187009 36 H 4.785425 3.902681 5.441930 3.101073 5.164690 37 H 3.825414 4.598870 7.061577 3.844151 5.932442 38 H 5.198045 4.597158 6.383429 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852154 40 H 6.933473 2.570280 2.607772 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850981 3.417568 6.092128 4.873798 2.130833 43 H 2.446576 6.811842 11.101197 6.171666 6.683344 44 H 7.998411 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686027 12.661360 7.040525 7.963733 46 H 4.900507 7.444330 10.145070 3.985719 6.049826 47 H 6.774614 10.846708 14.521968 8.507376 9.648270 48 H 7.112147 9.903592 12.408729 6.237577 8.161479 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956632 2.253000 0.000000 9 N 7.607158 10.693276 12.691238 0.000000 10 C 3.226065 2.969901 4.486491 10.375156 0.000000 11 C 2.493481 4.448204 5.928238 10.043063 1.560006 12 C 3.577110 2.425098 3.605136 10.424090 1.545775 13 C 4.665948 3.410364 4.382620 11.816242 1.533407 14 C 3.019351 5.376071 7.007812 10.088339 2.549511 15 C 1.297959 4.884286 6.486740 8.866182 2.552972 16 C 5.516730 4.293475 4.650953 12.916645 2.574844 17 C 5.491900 3.694712 4.702136 12.207955 2.546485 18 C 1.376248 5.983509 7.751204 6.861505 4.433054 19 C 6.846426 5.213528 5.193965 14.212606 3.864356 20 C 6.826893 4.719140 5.237659 13.560915 3.841579 21 C 6.050158 2.196917 1.323096 12.277747 3.593236 22 C 2.313746 6.462272 7.934663 7.770162 4.805989 23 C 7.388676 5.366282 5.446546 14.482743 4.329510 24 C 2.452232 6.701673 8.602800 5.392137 5.542900 25 C 6.395516 1.322852 1.352428 11.736335 4.116248 26 C 3.741236 7.872433 9.663733 4.830544 6.827991 27 C 2.827724 6.519349 8.600114 4.831874 5.607100 28 C 4.875227 8.733972 10.593266 3.508965 7.927550 29 C 4.212376 7.531749 9.628914 3.510028 6.899309 30 C 5.068370 8.585719 10.581518 2.591095 7.963291 31 C 6.462915 9.718775 11.720812 1.162525 9.281031 32 H 3.327818 4.960440 6.080936 10.933111 2.142563 33 H 2.960824 2.729207 4.163568 9.448699 2.159093 34 H 4.056053 3.300537 3.916810 11.104355 2.193421 35 H 2.787440 5.284393 7.157581 9.302806 2.826531 36 H 4.057025 5.498814 6.957188 11.052068 2.764093 37 H 3.253369 6.381021 7.967709 10.130433 3.498706 38 H 3.781099 1.923718 4.052783 9.710389 1.932044 39 H 5.263829 3.546749 4.945086 11.505354 2.707553 40 H 7.578890 6.048423 5.746318 15.052531 4.727222 41 H 7.568755 5.297090 5.826745 13.970363 4.711690 42 H 6.400999 3.226019 2.151955 12.884587 4.001865 43 H 3.357589 7.319356 8.675440 7.741403 5.824764 44 H 7.099284 2.102362 2.149127 11.899226 4.950428 45 H 4.104646 8.275042 9.908441 5.631970 7.117403 46 H 2.446319 5.786350 7.946995 5.651977 4.828379 47 H 5.842011 9.678514 11.461823 3.490787 8.905508 48 H 4.841937 7.678465 9.835814 3.492842 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819907 4.485912 17 C 3.567537 3.637308 1.396233 3.625454 4.913840 18 C 3.671717 4.443029 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838547 5.823461 20 C 4.741485 4.802045 2.440923 4.679925 6.166443 21 C 4.894418 2.531226 3.605667 6.109148 5.428925 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068610 5.084091 2.796205 5.176928 6.524523 24 C 4.936743 5.566010 7.039519 5.325339 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142203 26 C 6.166253 6.698412 8.332610 6.601809 4.727230 27 C 5.216369 5.823920 7.054961 5.366518 4.118811 28 C 7.357297 7.827965 9.436256 7.675431 5.974247 29 C 6.578294 7.091338 8.324563 6.637828 5.503837 30 C 7.539263 8.004436 9.437796 7.695811 6.303773 31 C 8.913465 9.327073 10.736872 9.001202 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830886 4.230411 3.119047 35 H 2.164246 4.180703 3.539684 1.090966 2.741553 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718578 38 H 3.219490 2.408449 2.729443 3.778566 3.744702 39 H 3.756996 3.870881 2.129759 3.637642 4.940326 40 H 5.146736 5.084341 3.426255 5.615280 6.464020 41 H 5.625597 5.710282 3.426299 5.386963 7.024526 42 H 5.083809 2.871087 3.914094 6.384881 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352983 6.869402 8.599118 6.910997 4.857616 46 H 4.562622 5.229537 6.210444 4.602969 3.710318 47 H 8.297152 8.727942 10.419700 8.651787 6.871306 48 H 7.041766 7.527663 8.575420 6.965470 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736465 4.287117 6.820684 4.493855 4.968093 22 C 6.653922 7.288709 1.372863 8.006431 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791931 1.469603 9.262379 9.160177 25 C 4.871492 4.318852 7.248296 5.537532 5.044197 26 C 9.122912 9.148625 2.509623 10.487868 10.513871 27 C 8.113226 7.573739 2.480287 9.413070 8.944085 28 C 10.318477 10.142676 3.778293 11.675644 11.520575 29 C 9.433837 8.741767 3.759709 10.716432 10.101456 30 C 10.463316 9.965836 4.270439 11.784958 11.338931 31 C 11.808586 11.183246 5.698989 13.115602 12.546371 32 H 2.737043 3.851309 4.306125 3.966281 4.817540 33 H 4.135217 4.487856 3.620973 5.466217 5.743500 34 H 2.891719 4.126245 4.777552 4.168835 5.120369 35 H 4.553594 3.838175 4.086075 5.572315 4.988958 36 H 3.356476 2.997682 5.341052 4.137349 3.839464 37 H 4.534304 4.626660 4.294581 5.495205 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602947 3.866716 2.148680 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665852 4.780471 7.093623 4.351193 5.340931 43 H 7.572339 8.327942 2.219235 8.914228 9.580806 44 H 5.757949 4.867452 7.953636 6.318821 5.497745 45 H 9.245025 9.539575 2.743361 10.613050 10.879462 46 H 7.351396 6.614979 2.666938 8.605738 7.973200 47 H 11.249341 11.172311 4.654271 12.615568 12.549180 48 H 9.774631 8.825222 4.627522 11.001999 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036201 8.844042 0.000000 24 C 7.816117 2.537485 9.796365 0.000000 25 C 2.088504 7.657094 5.589253 7.944003 0.000000 26 C 8.863087 3.026008 11.097044 1.402629 9.064750 27 C 7.977606 3.773730 9.755367 1.402182 7.751328 28 C 9.901563 4.408750 12.200891 2.424060 9.890189 29 C 9.114564 4.955438 10.989119 2.424701 8.696956 30 C 10.020006 5.215676 12.157198 2.801043 9.726797 31 C 11.247012 6.620589 13.427234 4.229613 10.804104 32 H 4.930567 4.211799 4.837613 5.685543 6.023353 33 H 3.203507 3.816095 6.126254 4.646971 3.869983 34 H 2.644976 4.592453 5.110264 6.042240 4.134002 35 H 6.390866 4.862540 5.727401 4.886712 6.512241 36 H 6.128953 5.779473 4.315672 6.388854 6.559181 37 H 6.991041 4.636391 5.931111 5.351697 7.578698 38 H 3.677385 5.656732 5.119683 5.614999 3.141403 39 H 4.677417 7.270701 3.372761 7.413553 4.267014 40 H 5.003094 8.507874 2.161973 9.978248 6.284226 41 H 5.755398 9.427337 2.144303 9.832588 5.512390 42 H 1.081213 6.934029 5.131889 8.204542 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461783 44 H 3.134150 8.477139 6.176376 8.508779 1.081417 45 H 9.016681 2.729469 11.340679 2.164275 9.445106 46 H 7.369833 4.037323 8.850010 2.145964 7.037042 47 H 10.756304 5.069346 13.191310 3.407429 10.805232 48 H 9.440328 5.897361 11.142506 3.408302 8.796384 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137532 8.072389 7.516129 8.388233 33 H 5.724772 4.959266 6.827017 6.197009 7.035167 34 H 7.067303 6.504712 8.287854 7.812317 8.621918 35 H 6.224123 4.673019 7.163228 5.859138 7.011339 36 H 7.682953 6.353532 8.740549 7.592815 8.705891 37 H 6.511186 5.540288 7.606899 6.790532 7.733294 38 H 6.937316 5.272650 7.792687 6.348992 7.540697 39 H 8.799833 7.016077 9.685934 8.091630 9.375336 40 H 11.144928 10.237298 12.381634 11.568083 12.580709 41 H 11.211653 9.485820 12.145381 10.565197 11.855803 42 H 9.183159 8.526909 10.302063 9.719833 10.551075 43 H 2.918823 4.319599 4.254083 5.319529 5.296676 44 H 9.628710 8.166218 10.342572 8.990630 10.053534 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352682 3.259399 0.000000 34 H 9.983747 2.602144 1.779798 0.000000 35 H 8.252678 3.058808 4.254775 4.738210 0.000000 36 H 9.984334 2.498499 4.713488 4.524659 1.776397 37 H 9.041594 2.475766 4.854602 4.871503 1.774394 38 H 8.708391 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309883 4.524474 4.584989 3.530551 40 H 13.938096 4.492688 6.144220 4.648777 6.444181 41 H 13.000182 5.796715 6.597035 6.121140 5.549529 42 H 11.824373 4.890375 3.588092 2.544640 6.823649 43 H 6.630903 5.145046 4.654726 5.372550 5.919681 44 H 11.034072 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837137 5.914382 7.076235 6.693333 46 H 4.596624 5.569430 4.485421 6.007416 3.808833 47 H 2.673788 8.950449 7.708677 9.122348 8.184992 48 H 2.674431 8.045499 6.697156 8.343853 6.072746 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813904 0.000000 39 H 3.150834 4.694773 2.413517 0.000000 40 H 4.942838 6.142392 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392812 7.164343 4.507441 5.345856 4.639828 43 H 6.815961 5.598579 6.650135 8.331173 9.347683 44 H 7.242559 8.325091 3.665314 4.650118 7.100204 45 H 7.997222 6.729802 7.455341 9.302929 11.181120 46 H 5.517886 4.921027 4.374421 6.001131 9.482340 47 H 9.728424 8.524062 8.818585 10.742197 13.283611 48 H 7.835692 7.198983 6.444931 8.069136 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217754 0.000000 43 H 10.472521 7.597212 0.000000 44 H 5.775709 4.165362 9.283982 0.000000 45 H 11.649127 9.214124 2.256009 10.091605 0.000000 46 H 8.468144 7.982830 4.790294 7.426904 4.295988 47 H 13.195829 11.109512 4.703401 11.264639 2.453586 48 H 10.510192 10.134677 6.341530 8.971618 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332737937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1324 376. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000546 -0.000002766 -0.000002010 2 9 0.000000424 -0.000001985 -0.000000350 3 9 -0.000000220 0.000001279 0.000000437 4 8 -0.000000305 0.000001282 0.000000529 5 7 0.000000159 -0.000000877 0.000002624 6 7 0.000000188 -0.000000190 -0.000001311 7 7 -0.000000239 0.000000375 0.000003299 8 7 0.000000014 -0.000000787 0.000004756 9 7 -0.000000379 0.000002078 -0.000000710 10 6 0.000000089 0.000000031 0.000000214 11 6 0.000000085 -0.000000254 -0.000001364 12 6 0.000000161 -0.000001136 0.000001257 13 6 -0.000000017 0.000000431 0.000000110 14 6 -0.000000071 0.000000903 -0.000002448 15 6 0.000000215 -0.000000996 -0.000001365 16 6 0.000000030 -0.000000736 0.000000188 17 6 -0.000000413 0.000001752 0.000000495 18 6 0.000000148 -0.000001046 -0.000001572 19 6 0.000000094 -0.000000381 0.000000060 20 6 -0.000000488 0.000002040 0.000000678 21 6 0.000000191 -0.000001627 0.000003662 22 6 0.000000634 -0.000002474 -0.000001787 23 6 -0.000000197 0.000001031 0.000000166 24 6 0.000000174 -0.000000418 -0.000001325 25 6 -0.000000135 0.000000137 0.000004703 26 6 0.000000241 -0.000001201 -0.000001634 27 6 -0.000000191 0.000001000 -0.000000880 28 6 0.000000144 -0.000000584 -0.000001344 29 6 -0.000000354 0.000001652 -0.000000781 30 6 -0.000000179 0.000000882 -0.000001032 31 6 -0.000000202 0.000001535 -0.000000892 32 1 0.000000270 -0.000001167 -0.000001728 33 1 0.000000193 -0.000001279 0.000001269 34 1 0.000000386 -0.000002198 0.000000940 35 1 -0.000000286 0.000001792 -0.000002114 36 1 -0.000000211 0.000001381 -0.000002392 37 1 -0.000000022 0.000000627 -0.000003529 38 1 -0.000000305 0.000001359 0.000001650 39 1 -0.000000518 0.000002560 0.000000777 40 1 0.000000229 -0.000001233 -0.000000191 41 1 -0.000000631 0.000003129 0.000000891 42 1 0.000000379 -0.000002601 0.000003323 43 1 0.000000732 -0.000003330 -0.000001979 44 1 -0.000000383 0.000001057 0.000005463 45 1 0.000000513 -0.000002282 -0.000001977 46 1 -0.000000277 0.000001605 -0.000000688 47 1 0.000000303 -0.000001142 -0.000001678 48 1 -0.000000518 0.000002770 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 8.46D-11 DEPred=-4.42D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00078 0.00216 0.00281 0.00363 0.00522 Eigenvalues --- 0.00560 0.00987 0.01235 0.01474 0.01516 Eigenvalues --- 0.01815 0.01921 0.01971 0.02067 0.02076 Eigenvalues --- 0.02136 0.02143 0.02164 0.02176 0.02187 Eigenvalues --- 0.02191 0.02206 0.02211 0.02224 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02308 0.02476 Eigenvalues --- 0.02521 0.02548 0.02917 0.03887 0.04473 Eigenvalues --- 0.04867 0.04973 0.05526 0.05618 0.05695 Eigenvalues --- 0.05842 0.05900 0.06554 0.06712 0.06995 Eigenvalues --- 0.07492 0.08121 0.08595 0.09349 0.12311 Eigenvalues --- 0.14625 0.14687 0.15780 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16013 Eigenvalues --- 0.16042 0.16080 0.16132 0.16959 0.17429 Eigenvalues --- 0.17820 0.18895 0.20136 0.21982 0.22239 Eigenvalues --- 0.22763 0.22906 0.23445 0.23857 0.24165 Eigenvalues --- 0.24252 0.24712 0.24859 0.24960 0.25010 Eigenvalues --- 0.25134 0.25709 0.25882 0.26653 0.27432 Eigenvalues --- 0.28080 0.28856 0.29363 0.30343 0.31117 Eigenvalues --- 0.32463 0.33042 0.33786 0.34449 0.34507 Eigenvalues --- 0.34520 0.34556 0.34825 0.35057 0.35271 Eigenvalues --- 0.35403 0.35417 0.35459 0.35473 0.35549 Eigenvalues --- 0.35561 0.35633 0.35781 0.35929 0.36039 Eigenvalues --- 0.36362 0.41280 0.41905 0.42478 0.42757 Eigenvalues --- 0.42956 0.44724 0.45167 0.45744 0.46363 Eigenvalues --- 0.46747 0.47057 0.47593 0.47670 0.47857 Eigenvalues --- 0.48803 0.49141 0.49853 0.50324 0.52513 Eigenvalues --- 0.53418 0.54263 0.56465 0.57134 0.61481 Eigenvalues --- 0.64616 0.66791 1.26762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.50787663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.75298242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00001 0.00001 1.09768 D12 -3.12506 0.00000 0.00000 0.00001 0.00001 -3.12506 D13 2.10650 0.00000 0.00000 0.00002 0.00002 2.10652 D14 -2.09126 0.00000 0.00000 0.00002 0.00002 -2.09125 D15 -0.03081 0.00000 0.00000 0.00002 0.00002 -0.03080 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00001 -0.00001 -3.10404 D19 0.04491 0.00000 0.00000 -0.00001 -0.00001 0.04490 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 0.00000 0.00000 0.00001 0.00001 -2.98953 D34 -0.82275 0.00000 0.00000 0.00001 0.00001 -0.82273 D35 1.22603 0.00000 0.00000 0.00001 0.00001 1.22604 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93883 0.00000 0.00000 0.00001 0.00001 -2.93881 D38 -0.89005 0.00000 0.00000 0.00001 0.00001 -0.89004 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06562 D57 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06836 D58 3.11265 0.00000 0.00000 0.00000 0.00000 3.11266 D59 1.02315 0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06351 0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02598 D63 1.92543 0.00000 0.00000 0.00003 0.00003 1.92546 D64 -1.24356 0.00000 0.00000 0.00003 0.00003 -1.24353 D65 -2.17937 0.00000 0.00000 0.00003 0.00003 -2.17934 D66 0.93483 0.00000 0.00000 0.00003 0.00003 0.93486 D67 -0.11275 0.00000 0.00000 0.00003 0.00003 -0.11273 D68 3.00144 0.00000 0.00000 0.00003 0.00003 3.00147 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 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0.00000 0.00000 0.00000 0.00404 D104 -3.13079 -0.00000 0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000039 0.000004 NO Predicted change in Energy=-1.117747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704327 2.570910 2 9 0 -3.564813 -1.109964 1.739322 3 9 0 -6.999564 -1.094706 -1.432783 4 8 0 -0.861950 0.278038 -1.256870 5 7 0 -2.124809 2.034346 0.723213 6 7 0 1.547877 -1.024387 0.235680 7 7 0 -1.821404 2.733831 -0.390154 8 7 0 -3.503513 3.733408 0.726703 9 7 0 8.642954 0.946420 -1.673416 10 6 0 -1.552117 -0.213006 -0.137311 11 6 0 -0.886026 -1.565492 0.263588 12 6 0 -1.425640 0.802108 1.021553 13 6 0 -3.028449 -0.454673 -0.474032 14 6 0 -0.803095 -2.517128 -0.931033 15 6 0 0.477273 -1.386098 0.874172 16 6 0 -3.962271 -0.887617 0.467570 17 6 0 -3.505748 -0.250998 -1.770244 18 6 0 2.648429 -0.970104 1.060238 19 6 0 -5.297764 -1.109788 0.177582 20 6 0 -4.837599 -0.460829 -2.112642 21 6 0 -3.129600 2.640741 1.372345 22 6 0 2.400711 -1.306982 2.367870 23 6 0 -5.712841 -0.887130 -1.126553 24 6 0 3.943309 -0.567493 0.493736 25 6 0 -2.678019 3.740841 -0.344543 26 6 0 5.121880 -0.592246 1.253818 27 6 0 4.010125 -0.145485 -0.841764 28 6 0 6.330822 -0.203701 0.702316 29 6 0 5.214296 0.244705 -1.404712 30 6 0 6.383935 0.218582 -0.633773 31 6 0 7.629322 0.619773 -1.207244 32 1 0 -1.530011 -2.010463 1.028551 33 1 0 -0.367200 1.031168 1.170237 34 1 0 -1.840302 0.404095 1.947690 35 1 0 -0.145416 -2.104259 -1.697326 36 1 0 -1.793430 -2.677849 -1.364714 37 1 0 -0.405337 -3.484103 -0.612454 38 1 0 -1.056705 1.232880 -1.319162 39 1 0 -2.797730 0.074407 -2.524085 40 1 0 -5.986097 -1.444400 0.944414 41 1 0 -5.196019 -0.299733 -3.123024 42 1 0 -3.543933 2.261853 2.296355 43 1 0 3.083537 -1.339349 3.204847 44 1 0 -2.698120 4.503496 -1.110973 45 1 0 5.101922 -0.923743 2.286719 46 1 0 3.099303 -0.127516 -1.429604 47 1 0 7.236901 -0.227449 1.298222 48 1 0 5.255652 0.571139 -2.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601785 4.267222 6.291716 0.000000 5 N 5.064554 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329902 8.709045 3.119501 4.804389 7 N 5.922118 4.727463 6.523658 2.775368 1.349415 8 N 7.145127 4.948475 6.340066 4.780376 2.188069 9 N 9.346511 12.841537 15.776961 9.537476 11.084770 10 C 3.853967 2.894345 5.668361 1.403876 2.473675 11 C 2.831237 3.092119 6.361971 2.389765 3.834667 12 C 3.662135 2.957579 6.378895 2.404913 1.447845 13 C 5.010137 2.369816 4.135046 2.417317 2.906059 14 C 3.915720 4.091210 6.377403 2.814709 5.019898 15 C 1.747557 4.142848 7.830073 3.017318 4.300355 16 C 5.223595 1.350839 3.588785 3.734225 3.461140 17 C 6.249767 3.613637 3.610052 2.744650 3.653371 18 C 2.535651 6.251807 9.965664 4.387438 5.650142 19 C 6.530186 2.332842 2.342995 4.864171 4.500104 20 C 7.395311 4.108405 2.353318 4.133286 4.650505 21 C 5.946321 3.793662 6.066213 4.199688 1.341154 22 C 1.711045 6.001780 10.141755 5.127961 5.860862 23 C 7.489513 3.588443 1.338851 4.990565 4.983034 24 C 3.976363 7.630049 11.123664 5.183634 6.606382 25 C 7.063520 5.353429 6.575906 4.015153 2.087647 26 C 4.700494 8.715640 12.425768 6.547302 7.726255 27 C 4.971126 8.060515 11.066326 4.908034 6.696135 28 C 6.074675 9.991010 13.529661 7.470371 8.746827 29 C 6.288425 9.422995 12.287115 6.078136 7.848143 30 C 6.761767 10.313787 13.471496 7.272870 8.805517 31 C 8.186358 11.703970 14.730738 8.498291 10.043443 32 H 2.768737 2.335918 6.067355 3.302528 4.099695 33 H 3.269624 3.890120 7.435275 2.588982 2.072531 34 H 3.396715 2.304285 6.347597 3.352949 2.058642 35 H 4.379217 4.948884 6.933147 2.526413 5.187008 36 H 4.785414 3.902704 5.441949 3.101057 5.164691 37 H 3.825391 4.598878 7.061586 3.844148 5.932442 38 H 5.198073 4.597157 6.383427 0.976490 2.440183 39 H 6.457652 4.490856 4.495906 2.322616 3.852159 40 H 6.933461 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.753999 5.447366 42 H 5.850996 3.417583 6.092155 4.873804 2.130833 43 H 2.446577 6.811823 11.101189 6.171687 6.683351 44 H 7.998443 6.355019 7.067238 4.609479 3.128838 45 H 4.431603 8.686001 12.661355 7.040531 7.963698 46 H 4.900506 7.444309 10.145077 3.985704 6.049761 47 H 6.774614 10.846678 14.521965 8.507373 9.648210 48 H 7.112147 9.903566 12.408737 6.237558 8.161396 6 7 8 9 10 6 N 0.000000 7 N 5.086053 0.000000 8 N 6.956598 2.253000 0.000000 9 N 7.607158 10.693194 12.691120 0.000000 10 C 3.226054 2.969898 4.486496 10.375132 0.000000 11 C 2.493482 4.448201 5.928242 10.043064 1.560005 12 C 3.577078 2.425098 3.605136 10.424024 1.545775 13 C 4.665943 3.410359 4.382633 11.816228 1.533408 14 C 3.019365 5.376065 7.007820 10.088366 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552973 16 C 5.516721 4.293470 4.650965 12.916626 2.574844 17 C 5.491902 3.694708 4.702153 12.207954 2.546485 18 C 1.376248 5.983493 7.751171 6.861506 4.433048 19 C 6.846420 5.213522 5.193979 14.212593 3.864356 20 C 6.826896 4.719136 5.237679 13.560921 3.841579 21 C 6.050121 2.196917 1.323096 12.277639 3.593242 22 C 2.313746 6.462285 7.934659 7.770162 4.805993 23 C 7.388676 5.366276 5.446564 14.482742 4.329510 24 C 2.452232 6.701636 8.602742 5.392137 5.542887 25 C 6.395487 1.322852 1.352428 11.736232 4.116249 26 C 3.741236 7.872397 9.663670 4.830544 6.827979 27 C 2.827723 6.519290 8.600037 4.831875 5.607080 28 C 4.875227 8.733921 10.593184 3.508965 7.927534 29 C 4.212376 7.531677 9.628820 3.510029 6.899287 30 C 5.068371 8.585652 10.581423 2.591095 7.963270 31 C 6.462915 9.718699 11.720703 1.162525 9.281008 32 H 3.327819 4.960440 6.080943 10.933115 2.142563 33 H 2.960781 2.729210 4.163565 9.448620 2.159093 34 H 4.056019 3.300537 3.916810 11.104286 2.193421 35 H 2.787450 5.284387 7.157589 9.302831 2.826533 36 H 4.057034 5.498802 6.957199 11.052092 2.764090 37 H 3.253394 6.381016 7.967715 10.130485 3.498705 38 H 3.781089 1.923714 4.052786 9.710352 1.932044 39 H 5.263834 3.546746 4.945102 11.505360 2.707553 40 H 7.578884 6.048417 5.746330 15.052514 4.727223 41 H 7.568762 5.297086 5.826766 13.970378 4.711690 42 H 6.400960 3.226019 2.151955 12.884474 4.001874 43 H 3.357589 7.319377 8.675441 7.741403 5.824771 44 H 7.099258 2.102362 2.149127 11.899122 4.950428 45 H 4.104647 8.275019 9.908391 5.631970 7.117395 46 H 2.446318 5.786288 7.946922 5.651978 4.828358 47 H 5.842011 9.678465 11.461741 3.490787 8.905493 48 H 4.841937 7.678381 9.835710 3.492843 7.228825 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068350 0.000000 15 C 1.504519 2.903626 3.869792 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819920 4.485907 17 C 3.567536 3.637309 1.396233 3.625459 4.913842 18 C 3.671718 4.443003 5.903101 4.274513 2.218466 19 C 4.436046 4.400111 2.450218 4.838562 5.823456 20 C 4.741485 4.802046 2.440923 4.679934 6.166445 21 C 4.894422 2.531227 3.605680 6.109156 5.428918 22 C 3.911198 4.571848 6.186972 4.755165 2.436598 23 C 5.068611 5.084090 2.796205 5.176942 6.524521 24 C 4.936744 5.565969 7.039511 5.325354 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166254 6.698372 8.332602 6.601824 4.727230 27 C 5.216369 5.823867 7.054952 5.366539 4.118810 28 C 7.357299 7.827916 9.436246 7.675451 5.974248 29 C 6.578295 7.091277 8.324551 6.637853 5.503837 30 C 7.539264 8.004378 9.437784 7.695835 6.303773 31 C 8.913466 9.327011 10.736858 9.001227 7.714118 32 H 1.094479 2.814516 2.631265 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146775 2.577589 34 H 2.761542 1.089995 2.830885 4.230412 3.119035 35 H 2.164245 4.180699 3.539698 1.090966 2.741551 36 H 2.170735 4.235521 2.694642 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718581 38 H 3.219490 2.408449 2.729443 3.778560 3.744710 39 H 3.756994 3.870882 2.129759 3.637641 4.940331 40 H 5.146738 5.084340 3.426256 5.615297 6.464014 41 H 5.625596 5.710283 3.426299 5.386970 7.024529 42 H 5.083816 2.871087 3.914113 6.384895 5.612509 43 H 4.945661 5.448420 7.188405 5.796428 3.496690 44 H 6.481182 4.457258 5.009816 7.274109 6.979344 45 H 6.352985 6.869372 8.599111 6.911008 4.857617 46 H 4.562622 5.229482 6.210434 4.602991 3.710317 47 H 8.297153 8.727895 10.419689 8.651805 6.871306 48 H 7.041767 7.527598 8.575408 6.965497 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637727 6.811949 0.000000 19 C 1.384556 2.782601 7.996286 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736478 4.287134 6.820648 4.493870 4.968111 22 C 6.653913 7.288714 1.372863 8.006421 8.554770 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912102 7.791933 1.469603 9.262369 9.160181 25 C 4.871494 4.318859 7.248274 5.537534 5.044203 26 C 9.122896 9.148627 2.509623 10.487856 10.513873 27 C 8.113212 7.573741 2.480287 9.413062 8.944092 28 C 10.318460 10.142677 3.778293 11.675631 11.520578 29 C 9.433821 8.741768 3.759709 10.716423 10.101462 30 C 10.463298 9.965837 4.270439 11.784946 11.338936 31 C 11.808567 11.183246 5.698989 13.115589 12.546376 32 H 2.737038 3.851300 4.306125 3.966274 4.817530 33 H 4.135216 4.487857 3.620941 5.466216 5.743501 34 H 2.891717 4.126245 4.777520 4.168833 5.120369 35 H 4.553611 3.838192 4.086079 5.572337 4.988980 36 H 3.356496 2.997681 5.341058 4.137372 3.839471 37 H 4.534311 4.626661 4.294598 5.495214 5.570969 38 H 4.016371 2.898824 4.923688 5.070988 4.218224 39 H 3.351364 1.084183 6.602956 3.866715 2.148680 40 H 2.152500 3.865968 8.648319 1.083420 3.410579 41 H 3.841888 2.165503 8.915406 3.400079 1.084108 42 H 3.665873 4.780493 7.093581 4.351217 5.340957 43 H 7.572329 8.327948 2.219235 8.914215 9.580807 44 H 5.757949 4.867455 7.953619 6.318820 5.497748 45 H 9.245010 9.539577 2.743361 10.613037 10.879464 46 H 7.351384 6.614982 2.666937 8.605733 7.973208 47 H 11.249323 11.172311 4.654271 12.615553 12.549183 48 H 9.774616 8.825223 4.627522 11.001991 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867309 0.000000 23 C 5.036219 8.844037 0.000000 24 C 7.816058 2.537485 9.796363 0.000000 25 C 2.088504 7.657102 5.589257 7.943956 0.000000 26 C 8.863023 3.026007 11.097040 1.402629 9.064702 27 C 7.977532 3.773730 9.755368 1.402182 7.751260 28 C 9.901484 4.408749 12.200887 2.424060 9.890124 29 C 9.114475 4.955438 10.989120 2.424701 8.696872 30 C 10.019916 5.215676 12.157196 2.801043 9.726715 31 C 11.246911 6.620589 13.427233 4.229613 10.804009 32 H 4.930576 4.211797 4.837605 5.685545 6.023355 33 H 3.203502 3.816098 6.126254 4.646919 3.869983 34 H 2.644977 4.592442 5.110263 6.042195 4.134003 35 H 6.390873 4.862534 5.727425 4.886725 6.512242 36 H 6.128967 5.779470 4.315689 6.388867 6.559179 37 H 6.991048 4.636388 5.931118 5.351728 7.578699 38 H 3.677388 5.656751 5.119682 5.614987 3.141403 39 H 4.677433 7.270712 3.372761 7.413561 4.267022 40 H 5.003107 8.507859 2.161972 9.978235 6.284227 41 H 5.755417 9.427342 2.144303 9.832597 5.512397 42 H 1.081213 6.934010 5.131915 8.204476 3.148262 43 H 7.602779 1.080661 9.815385 2.947048 8.461798 44 H 3.134150 8.477151 6.176377 8.508737 1.081417 45 H 9.016628 2.729468 11.340673 2.164275 9.445071 46 H 7.369763 4.037323 8.850013 2.145964 7.036974 47 H 10.756224 5.069346 13.191305 3.407429 10.805168 48 H 9.440232 5.897362 11.142508 3.408302 8.796287 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137534 8.072392 7.516131 8.388236 33 H 5.724723 4.959197 6.826958 6.196934 7.035096 34 H 7.067257 6.504658 8.287800 7.812257 8.621858 35 H 6.224134 4.673040 7.163244 5.859161 7.011360 36 H 7.682966 6.353549 8.740566 7.592836 8.705911 37 H 6.511216 5.540329 7.606937 6.790578 7.733339 38 H 6.937307 5.272624 7.792669 6.348958 7.540668 39 H 8.799841 7.016085 9.685942 8.091636 9.375342 40 H 11.144911 10.237288 12.381617 11.568072 12.580694 41 H 11.211662 9.485833 12.145391 10.565211 11.855816 42 H 9.183087 8.526832 10.301976 9.719741 10.550980 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628667 8.166153 10.342510 8.990547 10.053454 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352606 3.259406 0.000000 34 H 9.983682 2.602150 1.779799 0.000000 35 H 8.252702 3.058808 4.254763 4.738208 0.000000 36 H 9.984356 2.498501 4.713482 4.524664 1.776397 37 H 9.041643 2.475763 4.854597 4.871503 1.774394 38 H 8.708358 4.031755 2.590987 3.460236 3.479935 39 H 10.524016 4.309874 4.524475 4.584990 3.530564 40 H 13.938080 4.492684 6.144220 4.648775 6.444203 41 H 13.000196 5.796705 6.597036 6.121140 5.549551 42 H 11.824266 4.890388 3.588086 2.544641 6.823661 43 H 6.630903 5.145044 4.654737 5.372543 5.919673 44 H 11.033977 6.955121 4.763839 5.186170 7.107920 45 H 4.580171 6.837140 5.914348 7.076197 6.693340 46 H 4.596625 5.569431 4.485350 6.007363 3.808857 47 H 2.673788 8.950452 7.708622 9.122294 8.185006 48 H 2.674431 8.045501 6.697075 8.343789 6.072773 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979779 4.813901 0.000000 39 H 3.150820 4.694770 2.413518 0.000000 40 H 4.942866 6.142403 6.049009 4.950044 0.000000 41 H 4.508292 6.276449 4.768306 2.500100 4.298667 42 H 6.392835 7.164354 4.507445 5.345875 4.639851 43 H 6.815957 5.598571 6.650160 8.331186 9.347665 44 H 7.242552 8.325089 3.665313 4.650123 7.100202 45 H 7.997233 6.729825 7.455340 9.302937 11.181102 46 H 5.517902 4.921067 4.374389 6.001138 9.482333 47 H 9.728441 8.524099 8.818569 10.742205 13.283592 48 H 7.835715 7.199034 6.444888 8.069141 11.911473 41 42 43 44 45 41 H 0.000000 42 H 6.217780 0.000000 43 H 10.472526 7.597195 0.000000 44 H 5.775713 4.165363 9.284002 0.000000 45 H 11.649133 9.214061 2.256007 10.091575 0.000000 46 H 8.468158 7.982759 4.790294 7.426838 4.295988 47 H 13.195838 11.109423 4.703400 11.264577 2.453586 48 H 10.510208 10.134581 6.341531 8.971519 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758327 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3341042893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000630 -0.000002716 -0.000001789 2 9 0.000000398 -0.000002020 -0.000000292 3 9 -0.000000322 0.000001257 0.000000354 4 8 -0.000000200 0.000001283 0.000000570 5 7 -0.000000051 -0.000000829 0.000002839 6 7 0.000000032 -0.000000242 -0.000001311 7 7 -0.000000074 0.000000332 0.000003451 8 7 0.000000015 -0.000001049 0.000004893 9 7 -0.000000436 0.000002015 -0.000000701 10 6 -0.000000116 0.000000085 0.000000243 11 6 0.000000124 -0.000000393 -0.000001435 12 6 0.000000243 -0.000001221 0.000001210 13 6 -0.000000135 0.000000340 0.000000330 14 6 -0.000000148 0.000000977 -0.000002410 15 6 0.000000245 -0.000000865 -0.000001566 16 6 0.000000196 -0.000000584 -0.000000230 17 6 -0.000000317 0.000001754 0.000000622 18 6 0.000000343 -0.000001084 -0.000001466 19 6 0.000000013 -0.000000405 -0.000000042 20 6 -0.000000408 0.000002082 0.000000571 21 6 0.000000235 -0.000001575 0.000003450 22 6 0.000000478 -0.000002449 -0.000001820 23 6 -0.000000151 0.000000949 0.000000548 24 6 0.000000086 -0.000000412 -0.000001363 25 6 -0.000000241 0.000000325 0.000004601 26 6 0.000000297 -0.000001158 -0.000001628 27 6 -0.000000166 0.000001005 -0.000000883 28 6 0.000000140 -0.000000560 -0.000001469 29 6 -0.000000327 0.000001653 -0.000000745 30 6 -0.000000175 0.000000839 -0.000000970 31 6 -0.000000164 0.000001583 -0.000000895 32 1 0.000000311 -0.000001184 -0.000001723 33 1 0.000000226 -0.000001284 0.000001277 34 1 0.000000403 -0.000002125 0.000000880 35 1 -0.000000286 0.000001773 -0.000002128 36 1 -0.000000181 0.000001364 -0.000002385 37 1 0.000000002 0.000000605 -0.000003552 38 1 -0.000000335 0.000001361 0.000001627 39 1 -0.000000547 0.000002590 0.000000747 40 1 0.000000282 -0.000001236 -0.000000179 41 1 -0.000000654 0.000003140 0.000000840 42 1 0.000000424 -0.000002570 0.000003192 43 1 0.000000713 -0.000003345 -0.000001993 44 1 -0.000000393 0.000001089 0.000005471 45 1 0.000000526 -0.000002291 -0.000001950 46 1 -0.000000293 0.000001614 -0.000000713 47 1 0.000000285 -0.000001170 -0.000001665 48 1 -0.000000529 0.000002752 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001491 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 0.000000036 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -7.32D-11 DEPred=-1.12D-11 R= 6.55D+00 Trust test= 6.55D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00079 0.00168 0.00271 0.00365 0.00542 Eigenvalues --- 0.00565 0.00989 0.01254 0.01471 0.01517 Eigenvalues --- 0.01815 0.01920 0.01974 0.02067 0.02075 Eigenvalues --- 0.02136 0.02143 0.02163 0.02175 0.02187 Eigenvalues --- 0.02191 0.02207 0.02212 0.02223 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02308 0.02477 Eigenvalues --- 0.02521 0.02547 0.02917 0.03895 0.04505 Eigenvalues --- 0.04894 0.04978 0.05528 0.05620 0.05696 Eigenvalues --- 0.05859 0.05903 0.06549 0.06711 0.06993 Eigenvalues --- 0.07527 0.08130 0.08599 0.09355 0.12414 Eigenvalues --- 0.14622 0.14894 0.15786 0.15965 0.16000 Eigenvalues --- 0.16002 0.16005 0.16005 0.16010 0.16014 Eigenvalues --- 0.16049 0.16080 0.16138 0.16968 0.17436 Eigenvalues --- 0.17819 0.18895 0.20258 0.21979 0.22235 Eigenvalues --- 0.22771 0.22916 0.23449 0.23904 0.24183 Eigenvalues --- 0.24271 0.24711 0.24859 0.24965 0.25012 Eigenvalues --- 0.25147 0.25714 0.25882 0.26661 0.27453 Eigenvalues --- 0.28134 0.28899 0.29398 0.30405 0.31180 Eigenvalues --- 0.32567 0.33050 0.33804 0.34449 0.34509 Eigenvalues --- 0.34530 0.34559 0.34826 0.35074 0.35296 Eigenvalues --- 0.35402 0.35419 0.35468 0.35474 0.35552 Eigenvalues --- 0.35569 0.35634 0.35784 0.35934 0.36042 Eigenvalues --- 0.36374 0.41266 0.41890 0.42482 0.42795 Eigenvalues --- 0.42957 0.44772 0.45228 0.45736 0.46391 Eigenvalues --- 0.46756 0.47070 0.47608 0.47672 0.47879 Eigenvalues --- 0.48805 0.49149 0.49871 0.50343 0.52571 Eigenvalues --- 0.53450 0.54333 0.56542 0.57159 0.61508 Eigenvalues --- 0.64680 0.66773 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.04594405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.87636888D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 0.00000 -0.00001 -0.00001 3.10392 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00063 D10 -0.98774 -0.00000 0.00000 -0.00002 -0.00002 -0.98776 D11 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0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.222625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748879 -1.704222 2.570935 2 9 0 -3.564831 -1.110005 1.739299 3 9 0 -6.999532 -1.094749 -1.432861 4 8 0 -0.861943 0.278100 -1.256824 5 7 0 -2.124869 2.034350 0.723265 6 7 0 1.547892 -1.024369 0.235683 7 7 0 -1.821449 2.733867 -0.390077 8 7 0 -3.503626 3.733368 0.726744 9 7 0 8.643000 0.946260 -1.673485 10 6 0 -1.552121 -0.212976 -0.137286 11 6 0 -0.886012 -1.565458 0.263600 12 6 0 -1.425680 0.802121 1.021597 13 6 0 -3.028443 -0.454661 -0.474034 14 6 0 -0.803070 -2.517080 -0.931031 15 6 0 0.477285 -1.386050 0.874184 16 6 0 -3.962273 -0.887640 0.467544 17 6 0 -3.505726 -0.250969 -1.770250 18 6 0 2.648444 -0.970065 1.060241 19 6 0 -5.297757 -1.109831 0.177531 20 6 0 -4.837567 -0.460817 -2.112672 21 6 0 -3.129702 2.640700 1.372376 22 6 0 2.400719 -1.306893 2.367884 23 6 0 -5.712817 -0.887155 -1.126606 24 6 0 3.943329 -0.567490 0.493726 25 6 0 -2.678097 3.740850 -0.344474 26 6 0 5.121894 -0.592207 1.253817 27 6 0 4.010156 -0.145558 -0.841797 28 6 0 6.330843 -0.203703 0.702300 29 6 0 5.214334 0.244591 -1.404759 30 6 0 6.383968 0.218504 -0.633812 31 6 0 7.629362 0.619650 -1.207299 32 1 0 -1.529991 -2.010445 1.028559 33 1 0 -0.367247 1.031201 1.170300 34 1 0 -1.840348 0.404086 1.947722 35 1 0 -0.145405 -2.104192 -1.697325 36 1 0 -1.793405 -2.677819 -1.364706 37 1 0 -0.405289 -3.484050 -0.612464 38 1 0 -1.056712 1.232939 -1.319103 39 1 0 -2.797703 0.074464 -2.524073 40 1 0 -5.986094 -1.444471 0.944346 41 1 0 -5.195975 -0.299707 -3.123057 42 1 0 -3.544054 2.261780 2.296364 43 1 0 3.083542 -1.339238 3.204864 44 1 0 -2.698196 4.503521 -1.110888 45 1 0 5.101928 -0.923644 2.286737 46 1 0 3.099339 -0.127616 -1.429644 47 1 0 7.236917 -0.227424 1.298214 48 1 0 5.255699 0.570966 -2.438531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433148 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601748 4.267222 6.291716 0.000000 5 N 5.064506 3.604550 6.180816 2.932601 0.000000 6 N 2.560083 5.329928 8.709044 3.119505 4.804443 7 N 5.922061 4.727470 6.523667 2.775373 1.349415 8 N 7.145083 4.948462 6.340029 4.780367 2.188069 9 N 9.346513 12.841590 15.776958 9.537504 11.084915 10 C 3.853943 2.894344 5.668361 1.403876 2.473674 11 C 2.831239 3.092118 6.361971 2.389764 3.834667 12 C 3.662091 2.957581 6.378895 2.404912 1.447845 13 C 5.010129 2.369816 4.135046 2.417317 2.906054 14 C 3.915743 4.091191 6.377382 2.814718 5.019897 15 C 1.747559 4.142864 7.830076 3.017304 4.300362 16 C 5.223601 1.350839 3.588785 3.734225 3.461138 17 C 6.249759 3.613637 3.610052 2.744650 3.653364 18 C 2.535651 6.251838 9.965668 4.387428 5.650183 19 C 6.530198 2.332842 2.342995 4.864172 4.500102 20 C 7.395310 4.108404 2.353318 4.133287 4.650498 21 C 5.946282 3.793647 6.066178 4.199679 1.341154 22 C 1.711045 6.001805 10.141764 5.127932 5.860855 23 C 7.489520 3.588442 1.338851 4.990566 4.983030 24 C 3.976363 7.630087 11.123666 5.183636 6.606457 25 C 7.063467 5.353429 6.575895 4.015151 2.087647 26 C 4.700494 8.715675 12.425770 6.547295 7.726310 27 C 4.971127 8.060560 11.066325 4.908063 6.696264 28 C 6.074675 9.991051 13.529663 7.470373 8.746907 29 C 6.288426 9.423044 12.287113 6.078171 7.848288 30 C 6.761768 10.313834 13.471495 7.272890 8.805638 31 C 8.186360 11.704020 14.730736 8.498316 10.043579 32 H 2.768744 2.335919 6.067369 3.302529 4.099689 33 H 3.269564 3.890124 7.435275 2.588980 2.072530 34 H 3.396682 2.304290 6.347600 3.352948 2.058642 35 H 4.379242 4.948864 6.933107 2.526416 5.187009 36 H 4.785432 3.902670 5.441922 3.101082 5.164690 37 H 3.825430 4.598867 7.061576 3.844152 5.932442 38 H 5.198025 4.597159 6.383431 0.976489 2.440182 39 H 6.457637 4.490856 4.495906 2.322617 3.852151 40 H 6.933478 2.570279 2.607772 5.836894 5.201936 41 H 8.350778 5.192275 2.596472 4.754000 5.447358 42 H 5.850968 3.417556 6.092104 4.873792 2.130833 43 H 2.446576 6.811849 11.101200 6.171653 6.683335 44 H 7.998388 6.355021 7.067233 4.609480 3.128838 45 H 4.431604 8.686031 12.661359 7.040510 7.963716 46 H 4.900508 7.444356 10.145075 3.985753 6.049914 47 H 6.774614 10.846717 14.521967 8.507369 9.648276 48 H 7.112148 9.903618 12.408733 6.237607 8.161570 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.956654 2.253000 0.000000 9 N 7.607158 10.693333 12.691319 0.000000 10 C 3.226073 2.969904 4.486486 10.375174 0.000000 11 C 2.493481 4.448205 5.928234 10.043062 1.560006 12 C 3.577130 2.425098 3.605136 10.424133 1.545775 13 C 4.665953 3.410366 4.382609 11.816254 1.533407 14 C 3.019343 5.376075 7.007805 10.088320 2.549511 15 C 1.297959 4.884286 6.486743 8.866182 2.552971 16 C 5.516736 4.293478 4.650942 12.916659 2.574843 17 C 5.491901 3.694714 4.702120 12.207959 2.546485 18 C 1.376248 5.983517 7.751223 6.861506 4.433058 19 C 6.846430 5.213532 5.193951 14.212617 3.864356 20 C 6.826892 4.719142 5.237640 13.560916 3.841579 21 C 6.050181 2.196917 1.323096 12.277821 3.593231 22 C 2.313745 6.462260 7.934662 7.770163 4.805984 23 C 7.388678 5.366285 5.446528 14.482747 4.329510 24 C 2.452232 6.701696 8.602837 5.392138 5.542908 25 C 6.395535 1.322852 1.352428 11.736406 4.116247 26 C 3.741237 7.872432 9.663747 4.830545 6.827992 27 C 2.827722 6.519414 8.600192 4.831875 5.607122 28 C 4.875227 8.733984 10.593295 3.508966 7.927554 29 C 4.212375 7.531821 9.629003 3.510028 6.899332 30 C 5.068370 8.585763 10.581583 2.591095 7.963305 31 C 6.462915 9.718827 11.720887 1.162525 9.281047 32 H 3.327817 4.960441 6.080931 10.933109 2.142563 33 H 2.960850 2.729204 4.163571 9.448750 2.159093 34 H 4.056073 3.300537 3.916810 11.104398 2.193422 35 H 2.787434 5.284395 7.157574 9.302789 2.826529 36 H 4.057019 5.498821 6.957179 11.052051 2.764096 37 H 3.253352 6.381023 7.967703 10.130397 3.498706 38 H 3.781105 1.923720 4.052780 9.710416 1.932044 39 H 5.263828 3.546750 4.945070 11.505355 2.707554 40 H 7.578895 6.048427 5.746305 15.052542 4.727222 41 H 7.568753 5.297091 5.826724 13.970359 4.711690 42 H 6.401023 3.226019 2.151955 12.884664 4.001858 43 H 3.357588 7.319339 8.675436 7.741406 5.824758 44 H 7.099301 2.102362 2.149127 11.899300 4.950428 45 H 4.104649 8.275015 9.908426 5.631970 7.117395 46 H 2.446317 5.786445 7.947097 5.651977 4.828412 47 H 5.842012 9.678512 11.461838 3.490788 8.905508 48 H 4.841935 7.678563 9.835930 3.492843 7.228880 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523487 2.526908 0.000000 14 C 1.529578 3.900961 3.068339 0.000000 15 C 1.504519 2.903636 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819901 4.485915 17 C 3.567538 3.637307 1.396233 3.625452 4.913839 18 C 3.671717 4.443042 5.903108 4.274502 2.218466 19 C 4.436045 4.400113 2.450218 4.838540 5.823464 20 C 4.741486 4.802044 2.440922 4.679922 6.166443 21 C 4.894414 2.531226 3.605655 6.109141 5.428928 22 C 3.911198 4.571845 6.186970 4.755172 2.436598 23 C 5.068611 5.084090 2.796205 5.176922 6.524524 24 C 4.936743 5.566034 7.039524 5.325330 3.581655 25 C 5.633669 3.474309 4.212107 6.559075 6.142203 26 C 6.166254 6.698419 8.332610 6.601810 4.727231 27 C 5.216367 5.823972 7.054975 5.366491 4.118809 28 C 7.357298 7.827981 9.436259 7.675428 5.974248 29 C 6.578292 7.091392 8.324577 6.637801 5.503836 30 C 7.539262 8.004473 9.437805 7.695796 6.303773 31 C 8.913464 9.327115 10.736882 9.001184 7.714118 32 H 1.094479 2.814509 2.631275 2.150601 2.107808 33 H 2.798903 1.093101 3.463176 4.146786 2.577600 34 H 2.761544 1.089995 2.830887 4.230411 3.119053 35 H 2.164246 4.180705 3.539675 1.090966 2.741555 36 H 2.170734 4.235522 2.694633 1.093011 3.440541 37 H 2.163234 4.699215 4.009651 1.093044 2.718577 38 H 3.219490 2.408447 2.729444 3.778569 3.744697 39 H 3.756997 3.870880 2.129760 3.637643 4.940323 40 H 5.146736 5.084341 3.426255 5.615271 6.464024 41 H 5.625598 5.710281 3.426299 5.386960 7.024525 42 H 5.083804 2.871087 3.914079 6.384871 5.612524 43 H 4.945662 5.448409 7.188403 5.796438 3.496690 44 H 6.481183 4.457258 5.009812 7.274111 6.979343 45 H 6.352987 6.869390 8.599113 6.911011 4.857618 46 H 4.562618 5.229607 6.210464 4.602928 3.710316 47 H 8.297153 8.727948 10.419699 8.651789 6.871307 48 H 7.041763 7.527731 8.575440 6.965433 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637745 6.811944 0.000000 19 C 1.384556 2.782602 7.996300 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736453 4.287102 6.820705 4.493841 4.968075 22 C 6.653926 7.288705 1.372863 8.006436 8.554766 23 C 2.367640 2.385427 8.642908 1.386590 1.385696 24 C 7.912124 7.791931 1.469603 9.262385 9.160176 25 C 4.871489 4.318845 7.248308 5.537528 5.044189 26 C 9.122916 9.148621 2.509623 10.487872 10.513867 27 C 8.113241 7.573745 2.480287 9.413081 8.944088 28 C 10.318484 10.142674 3.778293 11.675649 11.520571 29 C 9.433853 8.741774 3.759709 10.716444 10.101459 30 C 10.463328 9.965839 4.270439 11.784967 11.338931 31 C 11.808599 11.183250 5.698990 13.115612 12.546371 32 H 2.737046 3.851314 4.306125 3.966285 4.817545 33 H 4.135218 4.487855 3.620990 5.466218 5.743499 34 H 2.891721 4.126245 4.777568 4.168837 5.120369 35 H 4.553584 3.838165 4.086075 5.572304 4.988946 36 H 3.356466 2.997684 5.341049 4.137338 3.839463 37 H 4.534302 4.626661 4.294572 5.495203 5.570966 38 H 4.016373 2.898825 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602944 3.866716 2.148679 40 H 2.152500 3.865968 8.648337 1.083420 3.410580 41 H 3.841888 2.165503 8.915395 3.400079 1.084108 42 H 3.665834 4.780452 7.093648 4.351171 5.340909 43 H 7.572342 8.327938 2.219235 8.914233 9.580803 44 H 5.757947 4.867447 7.953647 6.318818 5.497739 45 H 9.245025 9.539568 2.743362 10.613052 10.879457 46 H 7.351416 6.614991 2.666938 8.605752 7.973207 47 H 11.249345 11.172306 4.654271 12.615571 12.549175 48 H 9.774651 8.825233 4.627522 11.002013 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867320 0.000000 23 C 5.036184 8.844044 0.000000 24 C 7.816154 2.537485 9.796367 0.000000 25 C 2.088504 7.657086 5.589247 7.944032 0.000000 26 C 8.863102 3.026007 11.097044 1.402629 9.064755 27 C 7.977679 3.773731 9.755372 1.402182 7.751401 28 C 9.901593 4.408750 12.200891 2.424060 9.890209 29 C 9.114645 4.955439 10.989124 2.424701 8.697040 30 C 10.020066 5.215677 12.157201 2.801044 9.726852 31 C 11.247081 6.620590 13.427238 4.229614 10.804169 32 H 4.930561 4.211799 4.837619 5.685542 6.023351 33 H 3.203510 3.816088 6.126253 4.647002 3.869982 34 H 2.644976 4.592454 5.110266 6.042266 4.134002 35 H 6.390860 4.862546 5.727388 4.886706 6.512238 36 H 6.128943 5.779476 4.315665 6.388847 6.559181 37 H 6.991036 4.636396 5.931110 5.351677 7.578697 38 H 3.677382 5.656717 5.119685 5.615006 3.141402 39 H 4.677404 7.270694 3.372761 7.413550 4.267006 40 H 5.003080 8.507880 2.161973 9.978256 6.284223 41 H 5.755380 9.427334 2.144303 9.832584 5.512380 42 H 1.081213 6.934037 5.131866 8.204582 3.148262 43 H 7.602783 1.080661 9.815393 2.947049 8.461771 44 H 3.134150 8.477128 6.176372 8.508806 1.081417 45 H 9.016670 2.729468 11.340677 2.164275 9.445081 46 H 7.369928 4.037325 8.850018 2.145964 7.037143 47 H 10.756321 5.069346 13.191309 3.407429 10.805236 48 H 9.440431 5.897363 11.142513 3.408302 8.796496 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137529 8.072389 7.516126 8.388232 33 H 5.724780 4.959330 6.827036 6.197075 7.035211 34 H 7.067313 6.504761 8.287873 7.812369 8.621956 35 H 6.224129 4.672993 7.163228 5.859111 7.011325 36 H 7.682955 6.353510 8.740547 7.592792 8.705878 37 H 6.511184 5.540241 7.606888 6.790483 7.733263 38 H 6.937308 5.272686 7.792687 6.349030 7.540717 39 H 8.799825 7.016082 9.685929 8.091634 9.375335 40 H 11.144934 10.237310 12.381641 11.568095 12.580720 41 H 11.211647 9.485819 12.145374 10.565195 11.855799 42 H 9.183180 8.526982 10.302098 9.719914 10.551138 43 H 2.918822 4.319601 4.254084 5.319532 5.296678 44 H 9.628711 8.166292 10.342589 8.990716 10.053590 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147641 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788269 0.000000 33 H 8.352731 3.259397 0.000000 34 H 9.983788 2.602142 1.779798 0.000000 35 H 8.252663 3.058808 4.254782 4.738212 0.000000 36 H 9.984318 2.498498 4.713492 4.524656 1.776397 37 H 9.041559 2.475767 4.854604 4.871504 1.774393 38 H 8.708416 4.031755 2.590981 3.460235 3.479939 39 H 10.524011 4.309888 4.524472 4.584990 3.530544 40 H 13.938107 4.492692 6.144221 4.648779 6.444169 41 H 13.000178 5.796721 6.597033 6.121140 5.549517 42 H 11.824444 4.890366 3.588098 2.544640 6.823640 43 H 6.630905 5.145047 4.654716 5.372548 5.919688 44 H 11.034138 6.955120 4.763837 5.186170 7.107919 45 H 4.580171 6.837141 5.914366 7.076227 6.693351 46 H 4.596625 5.569425 4.485508 6.007480 3.808788 47 H 2.673788 8.950450 7.708685 9.122358 8.184998 48 H 2.674431 8.045494 6.697238 8.343916 6.072707 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979802 4.813905 0.000000 39 H 3.150843 4.694776 2.413518 0.000000 40 H 4.942825 6.142388 6.049012 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500099 4.298667 42 H 6.392796 7.164334 4.507436 5.345840 4.639807 43 H 6.815965 5.598585 6.650118 8.331165 9.347691 44 H 7.242563 8.325091 3.665314 4.650112 7.100203 45 H 7.997236 6.729821 7.455319 9.302918 11.181123 46 H 5.517852 4.920960 4.374481 6.001142 9.482354 47 H 9.728427 8.524061 8.818577 10.742189 13.283617 48 H 7.835660 7.198920 6.444986 8.069145 11.911497 41 42 43 44 45 41 H 0.000000 42 H 6.217731 0.000000 43 H 10.472517 7.597218 0.000000 44 H 5.775702 4.165362 9.283967 0.000000 45 H 11.649120 9.214121 2.256005 10.091576 0.000000 46 H 8.468146 7.982920 4.790297 7.427008 4.295989 47 H 13.195821 11.109536 4.703400 11.264639 2.453585 48 H 10.510192 10.134778 6.341533 8.971737 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758340 0.0625374 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3328210747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000002 -0.000003 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1302 815. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000538 -0.000002693 -0.000002175 2 9 0.000000425 -0.000001956 -0.000000441 3 9 -0.000000239 0.000001266 0.000000448 4 8 -0.000000297 0.000001228 0.000000511 5 7 -0.000000129 -0.000000933 0.000002845 6 7 0.000000317 -0.000000145 -0.000001486 7 7 0.000000056 0.000000227 0.000003205 8 7 0.000000096 -0.000000901 0.000004841 9 7 -0.000000287 0.000002121 -0.000000754 10 6 0.000000055 -0.000000012 0.000000188 11 6 -0.000000016 -0.000000228 -0.000001326 12 6 0.000000136 -0.000001001 0.000001258 13 6 -0.000000178 0.000000404 0.000000011 14 6 -0.000000054 0.000000820 -0.000002497 15 6 0.000000100 -0.000001151 -0.000001103 16 6 -0.000000046 -0.000000758 0.000000113 17 6 -0.000000236 0.000001736 0.000000733 18 6 -0.000000037 -0.000001036 -0.000001511 19 6 0.000000411 -0.000000362 0.000000295 20 6 -0.000000533 0.000002040 0.000000645 21 6 0.000000336 -0.000001598 0.000003603 22 6 0.000000699 -0.000002535 -0.000001663 23 6 -0.000000292 0.000001041 0.000000043 24 6 0.000000273 -0.000000389 -0.000001312 25 6 -0.000000443 0.000000313 0.000004793 26 6 0.000000380 -0.000001215 -0.000001558 27 6 -0.000000177 0.000001069 -0.000001080 28 6 0.000000183 -0.000000565 -0.000001423 29 6 -0.000000205 0.000001655 -0.000000701 30 6 -0.000000071 0.000000930 -0.000001148 31 6 -0.000000570 0.000001402 -0.000000706 32 1 0.000000310 -0.000001122 -0.000001761 33 1 0.000000188 -0.000001263 0.000001288 34 1 0.000000390 -0.000002202 0.000000904 35 1 -0.000000281 0.000001810 -0.000002107 36 1 -0.000000183 0.000001407 -0.000002375 37 1 -0.000000044 0.000000647 -0.000003509 38 1 -0.000000291 0.000001422 0.000001595 39 1 -0.000000515 0.000002556 0.000000785 40 1 0.000000174 -0.000001240 -0.000000235 41 1 -0.000000664 0.000003130 0.000000853 42 1 0.000000405 -0.000002561 0.000003214 43 1 0.000000745 -0.000003328 -0.000002002 44 1 -0.000000331 0.000001028 0.000005425 45 1 0.000000481 -0.000002284 -0.000001988 46 1 -0.000000296 0.000001608 -0.000000655 47 1 0.000000264 -0.000001147 -0.000001693 48 1 -0.000000545 0.000002766 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005425 RMS 0.000001494 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 0.000000057 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 9.37D-11 DEPred=-2.22D-11 R=-4.21D+00 Trust test=-4.21D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00085 0.00240 0.00269 0.00363 0.00530 Eigenvalues --- 0.00564 0.00989 0.01245 0.01485 0.01514 Eigenvalues --- 0.01816 0.01917 0.01965 0.02067 0.02076 Eigenvalues --- 0.02136 0.02143 0.02161 0.02175 0.02187 Eigenvalues --- 0.02192 0.02206 0.02211 0.02224 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02310 0.02476 Eigenvalues --- 0.02520 0.02548 0.02916 0.03884 0.04380 Eigenvalues --- 0.04872 0.04960 0.05525 0.05616 0.05696 Eigenvalues --- 0.05842 0.05897 0.06535 0.06711 0.06992 Eigenvalues --- 0.07477 0.08126 0.08600 0.09346 0.12319 Eigenvalues --- 0.14557 0.14621 0.15818 0.15965 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16051 0.16090 0.16134 0.17011 0.17409 Eigenvalues --- 0.17831 0.18894 0.20142 0.21975 0.22266 Eigenvalues --- 0.22749 0.22930 0.23457 0.23865 0.24233 Eigenvalues --- 0.24268 0.24712 0.24889 0.24957 0.25016 Eigenvalues --- 0.25147 0.25709 0.25881 0.26647 0.27441 Eigenvalues --- 0.28122 0.28910 0.29382 0.30360 0.31130 Eigenvalues --- 0.32575 0.33021 0.33921 0.34448 0.34513 Eigenvalues --- 0.34529 0.34567 0.34826 0.35077 0.35272 Eigenvalues --- 0.35401 0.35419 0.35456 0.35470 0.35548 Eigenvalues --- 0.35569 0.35632 0.35799 0.35966 0.36038 Eigenvalues --- 0.36483 0.41174 0.41833 0.42473 0.42732 Eigenvalues --- 0.42960 0.44744 0.45243 0.45743 0.46387 Eigenvalues --- 0.46766 0.47023 0.47579 0.47674 0.47879 Eigenvalues --- 0.48790 0.49172 0.49806 0.50464 0.52374 Eigenvalues --- 0.53444 0.54279 0.56472 0.57112 0.61463 Eigenvalues --- 0.64667 0.67009 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.29470290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.45286748D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 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 0.000226 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.926402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704305 2.570913 2 9 0 -3.564816 -1.109977 1.739315 3 9 0 -6.999558 -1.094716 -1.432800 4 8 0 -0.861950 0.278054 -1.256860 5 7 0 -2.124823 2.034346 0.723227 6 7 0 1.547880 -1.024382 0.235679 7 7 0 -1.821417 2.733839 -0.390134 8 7 0 -3.503536 3.733401 0.726720 9 7 0 8.642966 0.946380 -1.673431 10 6 0 -1.552119 -0.212999 -0.137307 11 6 0 -0.886022 -1.565484 0.263588 12 6 0 -1.425650 0.802110 1.021563 13 6 0 -3.028449 -0.454670 -0.474033 14 6 0 -0.803089 -2.517115 -0.931037 15 6 0 0.477275 -1.386087 0.874173 16 6 0 -3.962272 -0.887624 0.467563 17 6 0 -3.505744 -0.250989 -1.770246 18 6 0 2.648432 -0.970095 1.060238 19 6 0 -5.297763 -1.109800 0.177570 20 6 0 -4.837593 -0.460824 -2.112649 21 6 0 -3.129621 2.640733 1.372358 22 6 0 2.400712 -1.306964 2.367872 23 6 0 -5.712836 -0.887135 -1.126565 24 6 0 3.943314 -0.567491 0.493734 25 6 0 -2.678037 3.740845 -0.344522 26 6 0 5.121881 -0.592222 1.253823 27 6 0 4.010135 -0.145516 -0.841776 28 6 0 6.330825 -0.203689 0.702317 29 6 0 5.214309 0.244664 -1.404727 30 6 0 6.383943 0.218563 -0.633781 31 6 0 7.629333 0.619742 -1.207256 32 1 0 -1.530006 -2.010460 1.028549 33 1 0 -0.367212 1.031175 1.170252 34 1 0 -1.840313 0.404090 1.947697 35 1 0 -0.145412 -2.104240 -1.697329 36 1 0 -1.793423 -2.677839 -1.364717 37 1 0 -0.405325 -3.484089 -0.612462 38 1 0 -1.056708 1.232895 -1.319149 39 1 0 -2.797726 0.074423 -2.524082 40 1 0 -5.986096 -1.444420 0.944398 41 1 0 -5.196012 -0.299724 -3.123031 42 1 0 -3.543957 2.261838 2.296363 43 1 0 3.083537 -1.339327 3.204849 44 1 0 -2.698138 4.503504 -1.110947 45 1 0 5.101918 -0.923693 2.286732 46 1 0 3.099317 -0.127563 -1.429621 47 1 0 7.236900 -0.227420 1.298229 48 1 0 5.255669 0.571073 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601777 4.267222 6.291716 0.000000 5 N 5.064543 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329908 8.709046 3.119503 4.804402 7 N 5.922105 4.727465 6.523659 2.775369 1.349415 8 N 7.145116 4.948476 6.340064 4.780376 2.188069 9 N 9.346512 12.841550 15.776962 9.537485 11.084807 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662125 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091205 6.377399 2.814711 5.019898 15 C 1.747557 4.142851 7.830074 3.017315 4.300357 16 C 5.223595 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251814 9.965666 4.387437 5.650152 19 C 6.530187 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946311 3.793663 6.066210 4.199687 1.341154 22 C 1.711045 6.001785 10.141757 5.127956 5.860860 23 C 7.489513 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630058 11.123666 5.183636 6.606399 25 C 7.063508 5.353431 6.575906 4.015153 2.087647 26 C 4.700494 8.715646 12.425768 6.547300 7.726261 27 C 4.971126 8.060528 11.066329 4.908046 6.696174 28 C 6.074675 9.991018 13.529662 7.470372 8.746841 29 C 6.288426 9.423009 12.287118 6.078149 7.848186 30 C 6.761767 10.313798 13.471498 7.272877 8.805547 31 C 8.186359 11.703981 14.730739 8.498299 10.043477 32 H 2.768738 2.335918 6.067358 3.302528 4.099694 33 H 3.269610 3.890121 7.435274 2.588982 2.072531 34 H 3.396707 2.304286 6.347597 3.352949 2.058642 35 H 4.379222 4.948880 6.933140 2.526414 5.187009 36 H 4.785418 3.902696 5.441944 3.101061 5.164690 37 H 3.825400 4.598875 7.061584 3.844148 5.932442 38 H 5.198063 4.597158 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933463 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417583 6.092150 4.873803 2.130833 43 H 2.446576 6.811828 11.101191 6.171681 6.683348 44 H 7.998430 6.355022 7.067239 4.609480 3.128838 45 H 4.431604 8.686004 12.661355 7.040523 7.963689 46 H 4.900507 7.444324 10.145081 3.985725 6.049814 47 H 6.774614 10.846683 14.521965 8.507371 9.648216 48 H 7.112147 9.903581 12.408741 6.237577 8.161451 6 7 8 9 10 6 N 0.000000 7 N 5.086063 0.000000 8 N 6.956610 2.253000 0.000000 9 N 7.607158 10.693231 12.691167 0.000000 10 C 3.226059 2.969899 4.486496 10.375143 0.000000 11 C 2.493482 4.448201 5.928241 10.043064 1.560005 12 C 3.577090 2.425098 3.605136 10.424051 1.545775 13 C 4.665946 3.410360 4.382631 11.816236 1.533408 14 C 3.019360 5.376066 7.007819 10.088354 2.549511 15 C 1.297960 4.884286 6.486737 8.866183 2.552972 16 C 5.516725 4.293472 4.650964 12.916635 2.574844 17 C 5.491903 3.694708 4.702150 12.207958 2.546485 18 C 1.376248 5.983499 7.751181 6.861506 4.433051 19 C 6.846423 5.213524 5.193978 14.212600 3.864356 20 C 6.826896 4.719136 5.237675 13.560922 3.841579 21 C 6.050134 2.196917 1.323096 12.277682 3.593242 22 C 2.313746 6.462280 7.934658 7.770162 4.805991 23 C 7.388677 5.366277 5.446561 14.482745 4.329510 24 C 2.452232 6.701651 8.602762 5.392137 5.542892 25 C 6.395498 1.322853 1.352428 11.736275 4.116250 26 C 3.741237 7.872399 9.663677 4.830544 6.827981 27 C 2.827723 6.519330 8.600083 4.831874 5.607094 28 C 4.875227 8.733932 10.593201 3.508965 7.927538 29 C 4.212376 7.531722 9.628872 3.510028 6.899301 30 C 5.068370 8.585681 10.581460 2.591095 7.963280 31 C 6.462915 9.718733 11.720746 1.162525 9.281019 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960797 2.729210 4.163565 9.448652 2.159093 34 H 4.056031 3.300537 3.916810 11.104314 2.193421 35 H 2.787446 5.284389 7.157588 9.302820 2.826533 36 H 4.057031 5.498805 6.957197 11.052081 2.764091 37 H 3.253385 6.381017 7.967715 10.130464 3.498705 38 H 3.781094 1.923715 4.052786 9.710370 1.932044 39 H 5.263834 3.546745 4.945098 11.505362 2.707553 40 H 7.578886 6.048419 5.746331 15.052522 4.727223 41 H 7.568761 5.297085 5.826762 13.970377 4.711690 42 H 6.400974 3.226019 2.151955 12.884517 4.001873 43 H 3.357589 7.319370 8.675438 7.741404 5.824769 44 H 7.099268 2.102362 2.149127 11.899167 4.950428 45 H 4.104649 8.275006 9.908380 5.631970 7.117392 46 H 2.446317 5.786344 7.946981 5.651977 4.828378 47 H 5.842012 9.678468 11.461749 3.490787 8.905494 48 H 4.841936 7.678441 9.835778 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819916 4.485909 17 C 3.567537 3.637308 1.396232 3.625458 4.913842 18 C 3.671718 4.443012 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838558 5.823457 20 C 4.741486 4.802046 2.440923 4.679933 6.166445 21 C 4.894422 2.531226 3.605678 6.109155 5.428920 22 C 3.911198 4.571847 6.186971 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565984 7.039515 5.325349 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166255 6.698378 8.332603 6.601824 4.727231 27 C 5.216369 5.823898 7.054961 5.366523 4.118810 28 C 7.357299 7.827927 9.436249 7.675448 5.974248 29 C 6.578294 7.091311 8.324561 6.637837 5.503837 30 C 7.539264 8.004402 9.437791 7.695825 6.303773 31 C 8.913466 9.327036 10.736866 9.001216 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119039 35 H 2.164246 4.180701 3.539694 1.090966 2.741551 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615291 6.464016 41 H 5.625597 5.710282 3.426299 5.386969 7.024529 42 H 5.083815 2.871087 3.914110 6.384893 5.612512 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979344 45 H 6.352987 6.869367 8.599109 6.911016 4.857618 46 H 4.562620 5.229524 6.210447 4.602968 3.710317 47 H 8.297154 8.727901 10.419690 8.651806 6.871307 48 H 7.041766 7.527639 8.575421 6.965476 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811949 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736477 4.287130 6.820659 4.493868 4.968107 22 C 6.653915 7.288713 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791934 1.469603 9.262373 9.160182 25 C 4.871495 4.318857 7.248281 5.537535 5.044202 26 C 9.122899 9.148625 2.509623 10.487858 10.513872 27 C 8.113222 7.573746 2.480287 9.413069 8.944095 28 C 10.318464 10.142677 3.778293 11.675634 11.520577 29 C 9.433832 8.741774 3.759709 10.716431 10.101465 30 C 10.463306 9.965840 4.270439 11.784952 11.338937 31 C 11.808576 11.183250 5.698989 13.115596 12.546378 32 H 2.737039 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620952 5.466216 5.743501 34 H 2.891717 4.126244 4.777531 4.168833 5.120368 35 H 4.553606 3.838188 4.086078 5.572331 4.988975 36 H 3.356490 2.997682 5.341056 4.137365 3.839470 37 H 4.534308 4.626661 4.294593 5.495211 5.570969 38 H 4.016371 2.898824 4.923689 5.070989 4.218224 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165504 8.915405 3.400079 1.084108 42 H 3.665870 4.780488 7.093594 4.351214 5.340952 43 H 7.572331 8.327946 2.219235 8.914218 9.580807 44 H 5.757950 4.867454 7.953625 6.318821 5.497747 45 H 9.245011 9.539573 2.743362 10.613038 10.879462 46 H 7.351396 6.614990 2.666938 8.605742 7.973213 47 H 11.249326 11.172310 4.654271 12.615556 12.549181 48 H 9.774628 8.825231 4.627522 11.002000 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036216 8.844038 0.000000 24 C 7.816079 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589257 7.943974 0.000000 26 C 8.863032 3.026007 11.097041 1.402629 9.064706 27 C 7.977574 3.773731 9.755372 1.402182 7.751304 28 C 9.901501 4.408750 12.200888 2.424060 9.890137 29 C 9.114522 4.955439 10.989124 2.424701 8.696922 30 C 10.019951 5.215677 12.157199 2.801044 9.726749 31 C 11.246951 6.620589 13.427236 4.229613 10.804049 32 H 4.930575 4.211797 4.837608 5.685544 6.023355 33 H 3.203503 3.816096 6.126254 4.646939 3.869983 34 H 2.644977 4.592445 5.110263 6.042211 4.134003 35 H 6.390873 4.862536 5.727419 4.886720 6.512242 36 H 6.128965 5.779472 4.315685 6.388862 6.559180 37 H 6.991047 4.636390 5.931117 5.351717 7.578699 38 H 3.677388 5.656745 5.119682 5.614994 3.141404 39 H 4.677429 7.270708 3.372761 7.413560 4.267019 40 H 5.003106 8.507863 2.161972 9.978240 6.284229 41 H 5.755412 9.427341 2.144303 9.832596 5.512395 42 H 1.081213 6.934013 5.131911 8.204498 3.148262 43 H 7.602778 1.080661 9.815387 2.947049 8.461792 44 H 3.134150 8.477145 6.176378 8.508753 1.081417 45 H 9.016621 2.729468 11.340673 2.164275 9.445058 46 H 7.369818 4.037324 8.850019 2.145964 7.037033 47 H 10.756233 5.069345 13.191305 3.407429 10.805172 48 H 9.440292 5.897363 11.142514 3.408302 8.796354 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072392 7.516129 8.388235 33 H 5.724730 4.959236 6.826972 6.196974 7.035124 34 H 7.067265 6.504688 8.287814 7.812289 8.621882 35 H 6.224136 4.673024 7.163242 5.859145 7.011350 36 H 7.682967 6.353536 8.740564 7.592821 8.705903 37 H 6.511215 5.540303 7.606930 6.790550 7.733321 38 H 6.937305 5.272647 7.792672 6.348983 7.540683 39 H 8.799838 7.016089 9.685940 8.091640 9.375344 40 H 11.144915 10.237295 12.381621 11.568079 12.580701 41 H 11.211659 9.485834 12.145389 10.565212 11.855815 42 H 9.183098 8.526874 10.301995 9.719788 10.551015 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628669 8.166197 10.342522 8.990598 10.053488 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352637 3.259404 0.000000 34 H 9.983708 2.602148 1.779798 0.000000 35 H 8.252691 3.058808 4.254767 4.738209 0.000000 36 H 9.984346 2.498501 4.713484 4.524662 1.776397 37 H 9.041623 2.475764 4.854599 4.871503 1.774394 38 H 8.708374 4.031755 2.590987 3.460236 3.479936 39 H 10.524018 4.309877 4.524475 4.584989 3.530562 40 H 13.938087 4.492686 6.144220 4.648775 6.444197 41 H 13.000195 5.796709 6.597035 6.121139 5.549546 42 H 11.824306 4.890386 3.588087 2.544640 6.823659 43 H 6.630904 5.145044 4.654733 5.372545 5.919676 44 H 11.034018 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914340 7.076195 6.693349 46 H 4.596624 5.569428 4.485402 6.007401 3.808830 47 H 2.673788 8.950452 7.708629 9.122303 8.185008 48 H 2.674431 8.045498 6.697125 8.343827 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813901 0.000000 39 H 3.150825 4.694772 2.413517 0.000000 40 H 4.942857 6.142399 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768306 2.500100 4.298667 42 H 6.392830 7.164352 4.507444 5.345871 4.639849 43 H 6.815959 5.598574 6.650152 8.331182 9.347670 44 H 7.242555 8.325090 3.665314 4.650121 7.100205 45 H 7.997240 6.729836 7.455329 9.302932 11.181104 46 H 5.517882 4.921030 4.374425 6.001146 9.482342 47 H 9.728442 8.524098 8.818567 10.742201 13.283596 48 H 7.835695 7.198998 6.444923 8.069149 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217774 0.000000 43 H 10.472525 7.597197 0.000000 44 H 5.775712 4.165362 9.283994 0.000000 45 H 11.649130 9.214057 2.256004 10.091560 0.000000 46 H 8.468161 7.982811 4.790296 7.426898 4.295989 47 H 13.195835 11.109435 4.703399 11.264580 2.453585 48 H 10.510210 10.134639 6.341533 8.971590 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336245255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2823 2623. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000661 -0.000002700 -0.000001789 2 9 0.000000443 -0.000002034 -0.000000214 3 9 -0.000000232 0.000001271 0.000000386 4 8 -0.000000242 0.000001332 0.000000591 5 7 0.000000044 -0.000000784 0.000002708 6 7 0.000000076 -0.000000249 -0.000001364 7 7 -0.000000130 0.000000418 0.000003481 8 7 -0.000000088 -0.000000966 0.000004909 9 7 -0.000000462 0.000001995 -0.000000688 10 6 -0.000000085 0.000000124 0.000000219 11 6 0.000000119 -0.000000377 -0.000001453 12 6 0.000000218 -0.000001226 0.000001252 13 6 -0.000000038 0.000000360 0.000000346 14 6 -0.000000132 0.000000989 -0.000002408 15 6 0.000000196 -0.000000904 -0.000001517 16 6 0.000000125 -0.000000592 -0.000000269 17 6 -0.000000365 0.000001751 0.000000561 18 6 0.000000397 -0.000001068 -0.000001454 19 6 -0.000000004 -0.000000412 -0.000000043 20 6 -0.000000402 0.000002075 0.000000606 21 6 0.000000181 -0.000001669 0.000003573 22 6 0.000000469 -0.000002445 -0.000001847 23 6 -0.000000228 0.000000940 0.000000475 24 6 0.000000103 -0.000000406 -0.000001356 25 6 -0.000000065 0.000000197 0.000004491 26 6 0.000000163 -0.000001188 -0.000001630 27 6 -0.000000223 0.000000966 -0.000000782 28 6 0.000000139 -0.000000616 -0.000001245 29 6 -0.000000540 0.000001647 -0.000000886 30 6 -0.000000261 0.000000809 -0.000000914 31 6 0.000000187 0.000001703 -0.000001058 32 1 0.000000287 -0.000001194 -0.000001715 33 1 0.000000200 -0.000001295 0.000001258 34 1 0.000000417 -0.000002126 0.000000888 35 1 -0.000000292 0.000001769 -0.000002116 36 1 -0.000000188 0.000001360 -0.000002391 37 1 0.000000002 0.000000605 -0.000003544 38 1 -0.000000316 0.000001327 0.000001634 39 1 -0.000000557 0.000002592 0.000000752 40 1 0.000000273 -0.000001237 -0.000000191 41 1 -0.000000646 0.000003140 0.000000857 42 1 0.000000409 -0.000002595 0.000003228 43 1 0.000000701 -0.000003339 -0.000001999 44 1 -0.000000401 0.000001106 0.000005463 45 1 0.000000531 -0.000002270 -0.000001977 46 1 -0.000000277 0.000001609 -0.000000711 47 1 0.000000330 -0.000001153 -0.000001668 48 1 -0.000000496 0.000002761 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000057 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -7.23D-11 DEPred=-1.93D-11 R= 3.75D+00 Trust test= 3.75D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00137 0.00271 0.00367 0.00551 Eigenvalues --- 0.00570 0.00993 0.01254 0.01481 0.01518 Eigenvalues --- 0.01816 0.01917 0.01974 0.02067 0.02075 Eigenvalues --- 0.02136 0.02143 0.02166 0.02176 0.02187 Eigenvalues --- 0.02192 0.02207 0.02211 0.02226 0.02240 Eigenvalues --- 0.02251 0.02270 0.02278 0.02309 0.02483 Eigenvalues --- 0.02521 0.02543 0.02915 0.03901 0.04359 Eigenvalues --- 0.04904 0.04981 0.05531 0.05621 0.05698 Eigenvalues --- 0.05856 0.05909 0.06561 0.06704 0.06999 Eigenvalues --- 0.07506 0.08179 0.08604 0.09361 0.12473 Eigenvalues --- 0.14671 0.15249 0.15812 0.15966 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16012 Eigenvalues --- 0.16042 0.16084 0.16152 0.16982 0.17482 Eigenvalues --- 0.17874 0.18898 0.20199 0.21982 0.22299 Eigenvalues --- 0.22759 0.23106 0.23441 0.23925 0.24237 Eigenvalues --- 0.24316 0.24723 0.24859 0.24968 0.25014 Eigenvalues --- 0.25188 0.25740 0.25878 0.26743 0.27448 Eigenvalues --- 0.28238 0.28926 0.29443 0.30535 0.31262 Eigenvalues --- 0.32732 0.33047 0.34074 0.34449 0.34515 Eigenvalues --- 0.34561 0.34580 0.34825 0.35080 0.35343 Eigenvalues --- 0.35405 0.35422 0.35459 0.35480 0.35553 Eigenvalues --- 0.35590 0.35638 0.35802 0.35978 0.36054 Eigenvalues --- 0.36482 0.41199 0.41958 0.42471 0.42871 Eigenvalues --- 0.43067 0.44914 0.45288 0.45741 0.46454 Eigenvalues --- 0.46774 0.47070 0.47577 0.47671 0.47890 Eigenvalues --- 0.48795 0.49196 0.49848 0.50497 0.52362 Eigenvalues --- 0.53464 0.54396 0.56545 0.57168 0.61501 Eigenvalues --- 0.64653 0.67023 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.16975474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42546 0.57454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 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-3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 -0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 -0.00000 -0.00000 -0.00000 0.01130 D103 0.00403 -0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 0.00000 0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 0.00000 0.00000 3.13284 D112 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.429499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704259 2.570925 2 9 0 -3.564824 -1.109994 1.739305 3 9 0 -6.999543 -1.094734 -1.432835 4 8 0 -0.861946 0.278080 -1.256840 5 7 0 -2.124849 2.034348 0.723249 6 7 0 1.547887 -1.024375 0.235681 7 7 0 -1.821435 2.733855 -0.390102 8 7 0 -3.503585 3.733383 0.726736 9 7 0 8.642985 0.946313 -1.673461 10 6 0 -1.552120 -0.212986 -0.137295 11 6 0 -0.886017 -1.565469 0.263595 12 6 0 -1.425667 0.802116 1.021582 13 6 0 -3.028446 -0.454665 -0.474034 14 6 0 -0.803078 -2.517096 -0.931034 15 6 0 0.477280 -1.386067 0.874178 16 6 0 -3.962272 -0.887634 0.467552 17 6 0 -3.505734 -0.250977 -1.770248 18 6 0 2.648439 -0.970078 1.060240 19 6 0 -5.297759 -1.109818 0.177547 20 6 0 -4.837579 -0.460819 -2.112662 21 6 0 -3.129665 2.640715 1.372369 22 6 0 2.400716 -1.306925 2.367879 23 6 0 -5.712826 -0.887146 -1.126588 24 6 0 3.943322 -0.567490 0.493729 25 6 0 -2.678070 3.740848 -0.344494 26 6 0 5.121888 -0.592210 1.253821 27 6 0 4.010147 -0.145542 -0.841789 28 6 0 6.330834 -0.203693 0.702308 29 6 0 5.214324 0.244620 -1.404746 30 6 0 6.383957 0.218530 -0.633799 31 6 0 7.629349 0.619690 -1.207280 32 1 0 -1.529998 -2.010451 1.028555 33 1 0 -0.367232 1.031189 1.170279 34 1 0 -1.840333 0.404087 1.947711 35 1 0 -0.145407 -2.104214 -1.697326 36 1 0 -1.793413 -2.677827 -1.364712 37 1 0 -0.405306 -3.484068 -0.612463 38 1 0 -1.056710 1.232920 -1.319123 39 1 0 -2.797713 0.074448 -2.524077 40 1 0 -5.986095 -1.444450 0.944368 41 1 0 -5.195991 -0.299713 -3.123046 42 1 0 -3.544010 2.261806 2.296365 43 1 0 3.083540 -1.339278 3.204857 44 1 0 -2.698170 4.503514 -1.110913 45 1 0 5.101923 -0.923659 2.286737 46 1 0 3.099330 -0.127598 -1.429636 47 1 0 7.236909 -0.227416 1.298223 48 1 0 5.255687 0.571007 -2.438514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601761 4.267222 6.291716 0.000000 5 N 5.064522 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329919 8.709045 3.119504 4.804425 7 N 5.922080 4.727468 6.523664 2.775371 1.349415 8 N 7.145098 4.948470 6.340046 4.780372 2.188069 9 N 9.346512 12.841572 15.776960 9.537496 11.084868 10 C 3.853951 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662106 2.957581 6.378895 2.404913 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915735 4.091196 6.377389 2.814715 5.019898 15 C 1.747558 4.142858 7.830075 3.017309 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251827 9.965667 4.387432 5.650169 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650501 21 C 5.946295 3.793656 6.066194 4.199683 1.341154 22 C 1.711045 6.001796 10.141761 5.127942 5.860857 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630074 11.123666 5.183636 6.606432 25 C 7.063485 5.353430 6.575901 4.015152 2.087647 26 C 4.700494 8.715662 12.425769 6.547296 7.726287 27 C 4.971127 8.060546 11.066327 4.908057 6.696226 28 C 6.074675 9.991036 13.529662 7.470372 8.746876 29 C 6.288426 9.423029 12.287116 6.078162 7.848245 30 C 6.761767 10.313818 13.471496 7.272884 8.805598 31 C 8.186359 11.704003 14.730738 8.498309 10.043534 32 H 2.768741 2.335917 6.067364 3.302529 4.099691 33 H 3.269584 3.890122 7.435274 2.588981 2.072530 34 H 3.396693 2.304288 6.347598 3.352949 2.058642 35 H 4.379232 4.948871 6.933122 2.526416 5.187010 36 H 4.785426 3.902681 5.441931 3.101072 5.164690 37 H 3.825417 4.598869 7.061578 3.844151 5.932442 38 H 5.198042 4.597159 6.383430 0.976490 2.440183 39 H 6.457642 4.490856 4.495906 2.322617 3.852153 40 H 6.933472 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850977 3.417570 6.092127 4.873798 2.130833 43 H 2.446576 6.811840 11.101196 6.171665 6.683341 44 H 7.998406 6.355022 7.067236 4.609480 3.128838 45 H 4.431603 8.686018 12.661357 7.040515 7.963700 46 H 4.900508 7.444343 10.145078 3.985742 6.049874 47 H 6.774614 10.846701 14.521966 8.507369 9.648247 48 H 7.112148 9.903603 12.408737 6.237595 8.161521 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.956635 2.253001 0.000000 9 N 7.607158 10.693288 12.691252 0.000000 10 C 3.226067 2.969901 4.486491 10.375161 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577113 2.425098 3.605136 10.424098 1.545775 13 C 4.665950 3.410363 4.382620 11.816246 1.533407 14 C 3.019351 5.376071 7.007812 10.088336 2.549511 15 C 1.297959 4.884286 6.486740 8.866183 2.552972 16 C 5.516731 4.293475 4.650954 12.916648 2.574844 17 C 5.491902 3.694711 4.702134 12.207958 2.546485 18 C 1.376248 5.983509 7.751204 6.861506 4.433055 19 C 6.846427 5.213528 5.193965 14.212609 3.864356 20 C 6.826894 4.719139 5.237657 13.560919 3.841579 21 C 6.050160 2.196917 1.323096 12.277760 3.593236 22 C 2.313746 6.462269 7.934660 7.770163 4.805987 23 C 7.388678 5.366281 5.446544 14.482746 4.329510 24 C 2.452232 6.701676 8.602804 5.392138 5.542901 25 C 6.395519 1.322853 1.352428 11.736349 4.116248 26 C 3.741237 7.872415 9.663713 4.830544 6.827986 27 C 2.827722 6.519379 8.600146 4.831875 5.607110 28 C 4.875227 8.733960 10.593251 3.508965 7.927547 29 C 4.212375 7.531779 9.628947 3.510028 6.899319 30 C 5.068370 8.585727 10.581528 2.591095 7.963294 31 C 6.462915 9.718786 11.720825 1.162525 9.281035 32 H 3.327818 4.960440 6.080936 10.933111 2.142563 33 H 2.960827 2.729206 4.163568 9.448708 2.159093 34 H 4.056055 3.300537 3.916810 11.104362 2.193421 35 H 2.787439 5.284393 7.157582 9.302802 2.826531 36 H 4.057024 5.498813 6.957187 11.052064 2.764093 37 H 3.253368 6.381021 7.967709 10.130428 3.498706 38 H 3.781100 1.923718 4.052783 9.710396 1.932044 39 H 5.263831 3.546747 4.945083 11.505358 2.707553 40 H 7.578891 6.048424 5.746318 15.052533 4.727222 41 H 7.568757 5.297088 5.826742 13.970367 4.711690 42 H 6.401001 3.226019 2.151955 12.884599 4.001865 43 H 3.357589 7.319353 8.675437 7.741405 5.824763 44 H 7.099286 2.102362 2.149127 11.899241 4.950428 45 H 4.104649 8.275008 9.908401 5.631970 7.117393 46 H 2.446316 5.786404 7.947050 5.651977 4.828398 47 H 5.842012 9.678490 11.461794 3.490787 8.905501 48 H 4.841935 7.678513 9.835867 3.492843 7.228865 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819907 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913840 18 C 3.671718 4.443029 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838547 5.823461 20 C 4.741486 4.802045 2.440922 4.679927 6.166444 21 C 4.894418 2.531226 3.605666 6.109148 5.428925 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176929 6.524523 24 C 4.936744 5.566012 7.039520 5.325338 3.581655 25 C 5.633669 3.474309 4.212110 6.559076 6.142203 26 C 6.166255 6.698399 8.332607 6.601818 4.727231 27 C 5.216368 5.823941 7.054970 5.366505 4.118810 28 C 7.357299 7.827957 9.436254 7.675438 5.974248 29 C 6.578293 7.091358 8.324571 6.637816 5.503836 30 C 7.539263 8.004442 9.437799 7.695809 6.303773 31 C 8.913465 9.327081 10.736875 9.001199 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830886 4.230411 3.119047 35 H 2.164246 4.180704 3.539684 1.090966 2.741553 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778566 3.744702 39 H 3.756996 3.870880 2.129759 3.637644 4.940326 40 H 5.146736 5.084341 3.426255 5.615280 6.464020 41 H 5.625598 5.710281 3.426299 5.386965 7.024527 42 H 5.083809 2.871087 3.914094 6.384881 5.612519 43 H 4.945662 5.448413 7.188404 5.796434 3.496690 44 H 6.481183 4.457258 5.009814 7.274111 6.979343 45 H 6.352987 6.869377 8.599110 6.911015 4.857618 46 H 4.562619 5.229574 6.210458 4.602944 3.710316 47 H 8.297154 8.727926 10.419695 8.651798 6.871307 48 H 7.041764 7.527693 8.575432 6.965451 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637739 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736465 4.287115 6.820684 4.493855 4.968091 22 C 6.653921 7.288709 1.372863 8.006430 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912117 7.791933 1.469603 9.262380 9.160179 25 C 4.871492 4.318851 7.248296 5.537532 5.044195 26 C 9.122908 9.148622 2.509623 10.487866 10.513869 27 C 8.113233 7.573746 2.480287 9.413076 8.944092 28 C 10.318475 10.142675 3.778293 11.675642 11.520574 29 C 9.433844 8.741774 3.759709 10.716438 10.101462 30 C 10.463318 9.965839 4.270439 11.784960 11.338934 31 C 11.808589 11.183250 5.698990 13.115605 12.546374 32 H 2.737043 3.851309 4.306125 3.966281 4.817541 33 H 4.135217 4.487856 3.620973 5.466217 5.743500 34 H 2.891719 4.126244 4.777552 4.168835 5.120368 35 H 4.553594 3.838177 4.086075 5.572316 4.988960 36 H 3.356476 2.997683 5.341052 4.137349 3.839466 37 H 4.534303 4.626661 4.294582 5.495205 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665852 4.780470 7.093624 4.351192 5.340930 43 H 7.572337 8.327942 2.219235 8.914227 9.580805 44 H 5.757949 4.867450 7.953637 6.318820 5.497743 45 H 9.245018 9.539569 2.743362 10.613045 10.879459 46 H 7.351408 6.614991 2.666938 8.605748 7.973210 47 H 11.249336 11.172307 4.654271 12.615564 12.549178 48 H 9.774641 8.825233 4.627522 11.002008 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036200 8.844042 0.000000 24 C 7.816120 2.537486 9.796366 0.000000 25 C 2.088504 7.657091 5.589252 7.944006 0.000000 26 C 8.863069 3.026007 11.097042 1.402629 9.064731 27 C 7.977635 3.773731 9.755372 1.402182 7.751360 28 C 9.901550 4.408750 12.200890 2.424060 9.890175 29 C 9.114593 4.955439 10.989124 2.424701 8.696990 30 C 10.020015 5.215677 12.157200 2.801044 9.726807 31 C 11.247023 6.620590 13.427237 4.229613 10.804116 32 H 4.930567 4.211799 4.837614 5.685543 6.023353 33 H 3.203506 3.816092 6.126253 4.646974 3.869982 34 H 2.644976 4.592450 5.110264 6.042242 4.134002 35 H 6.390867 4.862541 5.727403 4.886712 6.512241 36 H 6.128953 5.779474 4.315673 6.388854 6.559180 37 H 6.991041 4.636394 5.931112 5.351696 7.578698 38 H 3.677385 5.656730 5.119684 5.615000 3.141403 39 H 4.677415 7.270700 3.372761 7.413555 4.267012 40 H 5.003094 8.507873 2.161972 9.978249 6.284226 41 H 5.755395 9.427337 2.144303 9.832589 5.512387 42 H 1.081213 6.934026 5.131888 8.204544 3.148262 43 H 7.602781 1.080661 9.815391 2.947049 8.461780 44 H 3.134150 8.477136 6.176375 8.508782 1.081417 45 H 9.016644 2.729468 11.340675 2.164275 9.445067 46 H 7.369883 4.037325 8.850019 2.145964 7.037099 47 H 10.756279 5.069345 13.191307 3.407429 10.805204 48 H 9.440373 5.897363 11.142514 3.408302 8.796438 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137530 8.072391 7.516127 8.388233 33 H 5.724757 4.959291 6.827007 6.197033 7.035173 34 H 7.067291 6.504731 8.287846 7.812335 8.621924 35 H 6.224132 4.673005 7.163235 5.859124 7.011336 36 H 7.682961 6.353521 8.740555 7.592804 8.705889 37 H 6.511200 5.540268 7.606909 6.790513 7.733290 38 H 6.937306 5.272670 7.792680 6.349010 7.540702 39 H 8.799831 7.016085 9.685933 8.091637 9.375339 40 H 11.144925 10.237304 12.381632 11.568089 12.580712 41 H 11.211652 9.485826 12.145380 10.565203 11.855806 42 H 9.183141 8.526936 10.302051 9.719860 10.551084 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628690 8.166252 10.342557 8.990666 10.053545 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352690 3.259400 0.000000 34 H 9.983753 2.602144 1.779798 0.000000 35 H 8.252675 3.058808 4.254776 4.738211 0.000000 36 H 9.984330 2.498499 4.713488 4.524658 1.776397 37 H 9.041589 2.475765 4.854602 4.871503 1.774394 38 H 8.708397 4.031755 2.590984 3.460236 3.479938 39 H 10.524014 4.309884 4.524473 4.584989 3.530553 40 H 13.938099 4.492689 6.144220 4.648777 6.444181 41 H 13.000186 5.796716 6.597034 6.121139 5.549531 42 H 11.824383 4.890375 3.588092 2.544640 6.823650 43 H 6.630905 5.145046 4.654723 5.372547 5.919682 44 H 11.034085 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914352 7.076211 6.693351 46 H 4.596625 5.569426 4.485465 6.007448 3.808804 47 H 2.673788 8.950452 7.708658 9.122332 8.185003 48 H 2.674431 8.045496 6.697191 8.343879 6.072725 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813904 0.000000 39 H 3.150835 4.694775 2.413517 0.000000 40 H 4.942838 6.142391 6.049011 4.950044 0.000000 41 H 4.508293 6.276448 4.768307 2.500100 4.298667 42 H 6.392812 7.164343 4.507441 5.345854 4.639828 43 H 6.815962 5.598580 6.650133 8.331173 9.347682 44 H 7.242558 8.325091 3.665314 4.650115 7.100204 45 H 7.997239 6.729831 7.455321 9.302924 11.181114 46 H 5.517863 4.920989 4.374459 6.001145 9.482349 47 H 9.728435 8.524081 8.818571 10.742194 13.283607 48 H 7.835674 7.198954 6.444961 8.069148 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217752 0.000000 43 H 10.472521 7.597209 0.000000 44 H 5.775706 4.165362 9.283979 0.000000 45 H 11.649124 9.214088 2.256004 10.091564 0.000000 46 H 8.468153 7.982876 4.790297 7.426964 4.295989 47 H 13.195827 11.109488 4.703399 11.264609 2.453585 48 H 10.510201 10.134719 6.341533 8.971676 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331253526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1451 402. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000556 -0.000002757 -0.000001927 2 9 0.000000393 -0.000001975 -0.000000451 3 9 -0.000000261 0.000001270 0.000000417 4 8 -0.000000269 0.000001290 0.000000557 5 7 0.000000174 -0.000000958 0.000002637 6 7 0.000000107 -0.000000197 -0.000001291 7 7 -0.000000214 0.000000359 0.000003343 8 7 0.000000111 -0.000000832 0.000004676 9 7 -0.000000355 0.000002083 -0.000000724 10 6 0.000000048 0.000000082 0.000000137 11 6 0.000000158 -0.000000334 -0.000001351 12 6 0.000000161 -0.000001117 0.000001245 13 6 -0.000000072 0.000000399 0.000000221 14 6 -0.000000095 0.000000923 -0.000002439 15 6 0.000000266 -0.000000936 -0.000001441 16 6 0.000000128 -0.000000720 0.000000244 17 6 -0.000000422 0.000001748 0.000000474 18 6 0.000000170 -0.000001074 -0.000001558 19 6 0.000000114 -0.000000386 0.000000072 20 6 -0.000000440 0.000002057 0.000000637 21 6 0.000000159 -0.000001524 0.000003595 22 6 0.000000600 -0.000002457 -0.000001820 23 6 -0.000000206 0.000001018 0.000000204 24 6 0.000000127 -0.000000424 -0.000001326 25 6 -0.000000278 0.000000220 0.000004781 26 6 0.000000304 -0.000001191 -0.000001613 27 6 -0.000000153 0.000001023 -0.000000928 28 6 0.000000169 -0.000000540 -0.000001504 29 6 -0.000000247 0.000001666 -0.000000708 30 6 -0.000000137 0.000000887 -0.000001041 31 6 -0.000000384 0.000001479 -0.000000797 32 1 0.000000258 -0.000001172 -0.000001725 33 1 0.000000231 -0.000001290 0.000001271 34 1 0.000000378 -0.000002192 0.000000934 35 1 -0.000000283 0.000001791 -0.000002117 36 1 -0.000000212 0.000001374 -0.000002396 37 1 -0.000000017 0.000000625 -0.000003531 38 1 -0.000000324 0.000001339 0.000001657 39 1 -0.000000521 0.000002568 0.000000767 40 1 0.000000224 -0.000001234 -0.000000187 41 1 -0.000000635 0.000003126 0.000000891 42 1 0.000000387 -0.000002623 0.000003321 43 1 0.000000727 -0.000003342 -0.000001972 44 1 -0.000000374 0.000001031 0.000005484 45 1 0.000000510 -0.000002297 -0.000001970 46 1 -0.000000300 0.000001610 -0.000000687 47 1 0.000000277 -0.000001164 -0.000001676 48 1 -0.000000537 0.000002763 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005484 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 2.00D-11 DEPred=-2.43D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00221 0.00281 0.00365 0.00522 Eigenvalues --- 0.00558 0.00987 0.01246 0.01477 0.01511 Eigenvalues --- 0.01818 0.01918 0.01961 0.02067 0.02076 Eigenvalues --- 0.02135 0.02143 0.02157 0.02175 0.02187 Eigenvalues --- 0.02193 0.02205 0.02212 0.02224 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02311 0.02473 Eigenvalues --- 0.02518 0.02546 0.02912 0.03868 0.04346 Eigenvalues --- 0.04846 0.04953 0.05521 0.05615 0.05695 Eigenvalues --- 0.05837 0.05904 0.06499 0.06706 0.06980 Eigenvalues --- 0.07514 0.08066 0.08602 0.09325 0.12123 Eigenvalues --- 0.14132 0.14661 0.15809 0.15966 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16012 Eigenvalues --- 0.16030 0.16085 0.16123 0.16944 0.17385 Eigenvalues --- 0.17818 0.18877 0.20061 0.21989 0.22277 Eigenvalues --- 0.22749 0.22895 0.23447 0.23818 0.24244 Eigenvalues --- 0.24291 0.24723 0.24874 0.24957 0.25010 Eigenvalues --- 0.25093 0.25697 0.25876 0.26639 0.27473 Eigenvalues --- 0.28106 0.28865 0.29386 0.30311 0.31163 Eigenvalues --- 0.32606 0.33046 0.34113 0.34449 0.34516 Eigenvalues --- 0.34532 0.34554 0.34831 0.35054 0.35228 Eigenvalues --- 0.35401 0.35421 0.35452 0.35472 0.35543 Eigenvalues --- 0.35575 0.35634 0.35788 0.35958 0.36034 Eigenvalues --- 0.36490 0.41110 0.41843 0.42470 0.42739 Eigenvalues --- 0.42943 0.44663 0.45166 0.45745 0.46347 Eigenvalues --- 0.46761 0.47126 0.47581 0.47673 0.47839 Eigenvalues --- 0.48807 0.49150 0.49849 0.50378 0.52394 Eigenvalues --- 0.53424 0.54291 0.56326 0.57170 0.61535 Eigenvalues --- 0.64652 0.67102 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.67020164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61437 0.38563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A31 1.93077 0.00000 -0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 0.00000 -0.00000 2.12364 A51 2.06688 0.00000 -0.00000 0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -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 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.964178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704270 2.570923 2 9 0 -3.564822 -1.109989 1.739308 3 9 0 -6.999547 -1.094730 -1.432826 4 8 0 -0.861947 0.278073 -1.256845 5 7 0 -2.124843 2.034348 0.723243 6 7 0 1.547885 -1.024376 0.235681 7 7 0 -1.821430 2.733851 -0.390111 8 7 0 -3.503574 3.733388 0.726729 9 7 0 8.642980 0.946330 -1.673454 10 6 0 -1.552120 -0.212989 -0.137298 11 6 0 -0.886018 -1.565473 0.263594 12 6 0 -1.425663 0.802115 1.021578 13 6 0 -3.028446 -0.454667 -0.474033 14 6 0 -0.803081 -2.517101 -0.931033 15 6 0 0.477279 -1.386071 0.874178 16 6 0 -3.962272 -0.887631 0.467555 17 6 0 -3.505736 -0.250981 -1.770248 18 6 0 2.648437 -0.970082 1.060240 19 6 0 -5.297760 -1.109813 0.177553 20 6 0 -4.837582 -0.460821 -2.112659 21 6 0 -3.129655 2.640720 1.372364 22 6 0 2.400715 -1.306934 2.367877 23 6 0 -5.712828 -0.887144 -1.126583 24 6 0 3.943320 -0.567491 0.493730 25 6 0 -2.678062 3.740847 -0.344503 26 6 0 5.121887 -0.592219 1.253819 27 6 0 4.010143 -0.145530 -0.841784 28 6 0 6.330833 -0.203698 0.702309 29 6 0 5.214319 0.244637 -1.404740 30 6 0 6.383953 0.218538 -0.633794 31 6 0 7.629345 0.619704 -1.207274 32 1 0 -1.530000 -2.010453 1.028555 33 1 0 -0.367227 1.031186 1.170273 34 1 0 -1.840328 0.404089 1.947707 35 1 0 -0.145409 -2.104222 -1.697325 36 1 0 -1.793416 -2.677830 -1.364711 37 1 0 -0.405311 -3.484073 -0.612460 38 1 0 -1.056709 1.232913 -1.319129 39 1 0 -2.797716 0.074440 -2.524078 40 1 0 -5.986095 -1.444442 0.944376 41 1 0 -5.195996 -0.299717 -3.123042 42 1 0 -3.543999 2.261814 2.296362 43 1 0 3.083540 -1.339290 3.204856 44 1 0 -2.698161 4.503511 -1.110924 45 1 0 5.101924 -0.923679 2.286732 46 1 0 3.099324 -0.127579 -1.429629 47 1 0 7.236909 -0.227427 1.298221 48 1 0 5.255680 0.571034 -2.438504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064528 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329916 8.709045 3.119503 4.804419 7 N 5.922087 4.727468 6.523664 2.775371 1.349415 8 N 7.145103 4.948471 6.340049 4.780372 2.188069 9 N 9.346512 12.841566 15.776960 9.537492 11.084852 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662111 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915732 4.091198 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965666 4.387433 5.650165 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650501 21 C 5.946300 3.793657 6.066196 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127945 5.860859 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630070 11.123665 5.183636 6.606424 25 C 7.063491 5.353431 6.575902 4.015152 2.087647 26 C 4.700494 8.715658 12.425769 6.547298 7.726284 27 C 4.971126 8.060541 11.066326 4.908052 6.696210 28 C 6.074675 9.991032 13.529662 7.470372 8.746870 29 C 6.288426 9.423023 12.287115 6.078157 7.848227 30 C 6.761767 10.313813 13.471496 7.272881 8.805585 31 C 8.186359 11.703998 14.730737 8.498306 10.043520 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269591 3.890121 7.435274 2.588982 2.072530 34 H 3.396698 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948872 6.933126 2.526416 5.187009 36 H 4.785424 3.902684 5.441934 3.101070 5.164690 37 H 3.825412 4.598870 7.061579 3.844151 5.932442 38 H 5.198047 4.597158 6.383430 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417572 6.092130 4.873799 2.130833 43 H 2.446576 6.811837 11.101195 6.171669 6.683344 44 H 7.998413 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686016 12.661357 7.040518 7.963703 46 H 4.900507 7.444336 10.145077 3.985734 6.049852 47 H 6.774614 10.846698 14.521966 8.507370 9.648244 48 H 7.112148 9.903596 12.408736 6.237587 8.161497 6 7 8 9 10 6 N 0.000000 7 N 5.086076 0.000000 8 N 6.956629 2.253000 0.000000 9 N 7.607158 10.693272 12.691230 0.000000 10 C 3.226065 2.969901 4.486491 10.375156 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577107 2.425098 3.605136 10.424086 1.545775 13 C 4.665949 3.410363 4.382622 11.816243 1.533407 14 C 3.019353 5.376070 7.007813 10.088341 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516729 4.293475 4.650956 12.916645 2.574844 17 C 5.491902 3.694711 4.702137 12.207958 2.546485 18 C 1.376248 5.983506 7.751199 6.861506 4.433054 19 C 6.846425 5.213528 5.193967 14.212607 3.864356 20 C 6.826894 4.719139 5.237660 13.560919 3.841579 21 C 6.050154 2.196917 1.323096 12.277740 3.593237 22 C 2.313746 6.462272 7.934661 7.770163 4.805989 23 C 7.388677 5.366281 5.446547 14.482745 4.329510 24 C 2.452232 6.701669 8.602794 5.392138 5.542899 25 C 6.395514 1.322852 1.352428 11.736329 4.116248 26 C 3.741237 7.872414 9.663709 4.830544 6.827986 27 C 2.827723 6.519362 8.600126 4.831875 5.607105 28 C 4.875227 8.733955 10.593243 3.508965 7.927545 29 C 4.212375 7.531760 9.628924 3.510028 6.899313 30 C 5.068370 8.585714 10.581511 2.591095 7.963290 31 C 6.462915 9.718771 11.720805 1.162525 9.281030 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960820 2.729207 4.163567 9.448694 2.159093 34 H 4.056050 3.300537 3.916810 11.104350 2.193421 35 H 2.787441 5.284392 7.157583 9.302807 2.826532 36 H 4.057026 5.498811 6.957189 11.052069 2.764093 37 H 3.253372 6.381020 7.967710 10.130437 3.498705 38 H 3.781098 1.923717 4.052783 9.710388 1.932044 39 H 5.263831 3.546747 4.945086 11.505359 2.707553 40 H 7.578890 6.048423 5.746321 15.052530 4.727222 41 H 7.568757 5.297088 5.826745 13.970368 4.711690 42 H 6.400995 3.226019 2.151955 12.884579 4.001866 43 H 3.357589 7.319357 8.675438 7.741404 5.824765 44 H 7.099281 2.102362 2.149127 11.899221 4.950428 45 H 4.104648 8.275013 9.908403 5.631970 7.117394 46 H 2.446317 5.786381 7.947025 5.651977 4.828390 47 H 5.842012 9.678488 11.461789 3.490787 8.905501 48 H 4.841936 7.678487 9.835837 3.492843 7.228858 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894418 2.531226 3.605668 6.109149 5.428924 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936744 5.566006 7.039518 5.325341 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142202 26 C 6.166254 6.698397 8.332606 6.601818 4.727231 27 C 5.216368 5.823928 7.054966 5.366511 4.118810 28 C 7.357298 7.827951 9.436253 7.675439 5.974248 29 C 6.578293 7.091344 8.324567 6.637823 5.503837 30 C 7.539263 8.004432 9.437796 7.695813 6.303773 31 C 8.913465 9.327069 10.736872 9.001203 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615282 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024527 42 H 5.083810 2.871087 3.914097 6.384883 5.612517 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352986 6.869379 8.599111 6.911012 4.857618 46 H 4.562620 5.229556 6.210453 4.602953 3.710317 47 H 8.297154 8.727923 10.419694 8.651798 6.871307 48 H 7.041765 7.527676 8.575427 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736467 4.287118 6.820679 4.493857 4.968093 22 C 6.653920 7.288710 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912115 7.791933 1.469603 9.262378 9.160179 25 C 4.871493 4.318852 7.248292 5.537533 5.044196 26 C 9.122907 9.148623 2.509623 10.487864 10.513870 27 C 8.113229 7.573745 2.480287 9.413073 8.944091 28 C 10.318473 10.142675 3.778293 11.675641 11.520575 29 C 9.433840 8.741773 3.759709 10.716435 10.101461 30 C 10.463315 9.965839 4.270439 11.784958 11.338934 31 C 11.808585 11.183249 5.698989 13.115602 12.546375 32 H 2.737042 3.851308 4.306125 3.966279 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743500 34 H 2.891718 4.126244 4.777548 4.168834 5.120368 35 H 4.553597 3.838179 4.086075 5.572319 4.988964 36 H 3.356479 2.997682 5.341053 4.137352 3.839467 37 H 4.534304 4.626661 4.294585 5.495206 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665855 4.780472 7.093618 4.351195 5.340933 43 H 7.572336 8.327943 2.219235 8.914225 9.580806 44 H 5.757950 4.867451 7.953633 6.318821 5.497744 45 H 9.245017 9.539571 2.743362 10.613044 10.879460 46 H 7.351403 6.614989 2.666938 8.605745 7.973209 47 H 11.249334 11.172308 4.654271 12.615563 12.549179 48 H 9.774636 8.825230 4.627522 11.002004 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036202 8.844041 0.000000 24 C 7.816111 2.537485 9.796366 0.000000 25 C 2.088504 7.657093 5.589253 7.943998 0.000000 26 C 8.863064 3.026007 11.097042 1.402629 9.064728 27 C 7.977616 3.773731 9.755371 1.402182 7.751342 28 C 9.901542 4.408750 12.200890 2.424060 9.890168 29 C 9.114572 4.955439 10.989123 2.424701 8.696968 30 C 10.019999 5.215677 12.157199 2.801044 9.726791 31 C 11.247005 6.620590 13.427236 4.229613 10.804098 32 H 4.930569 4.211798 4.837612 5.685543 6.023353 33 H 3.203506 3.816094 6.126253 4.646966 3.869982 34 H 2.644977 4.592450 5.110263 6.042235 4.134003 35 H 6.390868 4.862539 5.727406 4.886713 6.512241 36 H 6.128955 5.779473 4.315675 6.388856 6.559180 37 H 6.991042 4.636392 5.931113 5.351701 7.578698 38 H 3.677385 5.656733 5.119684 5.614998 3.141403 39 H 4.677417 7.270703 3.372761 7.413556 4.267013 40 H 5.003096 8.507871 2.161972 9.978247 6.284227 41 H 5.755398 9.427338 2.144303 9.832591 5.512389 42 H 1.081213 6.934025 5.131891 8.204534 3.148262 43 H 7.602782 1.080661 9.815390 2.947049 8.461784 44 H 3.134150 8.477138 6.176376 8.508774 1.081417 45 H 9.016646 2.729468 11.340675 2.164275 9.445071 46 H 7.369860 4.037324 8.850017 2.145964 7.037074 47 H 10.756273 5.069346 13.191307 3.407429 10.805201 48 H 9.440347 5.897363 11.142512 3.408302 8.796409 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137531 8.072391 7.516128 8.388233 33 H 5.724753 4.959274 6.827001 6.197015 7.035161 34 H 7.067288 6.504718 8.287841 7.812322 8.621913 35 H 6.224131 4.673011 7.163235 5.859131 7.011339 36 H 7.682961 6.353526 8.740556 7.592810 8.705892 37 H 6.511201 5.540280 7.606913 6.790525 7.733298 38 H 6.937306 5.272661 7.792678 6.349000 7.540696 39 H 8.799833 7.016085 9.685935 8.091637 9.375339 40 H 11.144923 10.237300 12.381630 11.568085 12.580709 41 H 11.211654 9.485827 12.145382 10.565204 11.855807 42 H 9.183136 8.526918 10.302041 9.719839 10.551067 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628688 8.166233 10.342551 8.990643 10.053529 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352677 3.259400 0.000000 34 H 9.983742 2.602145 1.779798 0.000000 35 H 8.252679 3.058808 4.254774 4.738210 0.000000 36 H 9.984335 2.498500 4.713487 4.524659 1.776397 37 H 9.041598 2.475765 4.854601 4.871503 1.774394 38 H 8.708391 4.031755 2.590984 3.460236 3.479938 39 H 10.524014 4.309882 4.524474 4.584989 3.530555 40 H 13.938096 4.492688 6.144220 4.648776 6.444185 41 H 13.000187 5.796715 6.597034 6.121139 5.549535 42 H 11.824365 4.890377 3.588091 2.544640 6.823651 43 H 6.630904 5.145046 4.654726 5.372548 5.919680 44 H 11.034066 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914354 7.076212 6.693347 46 H 4.596625 5.569427 4.485444 6.007432 3.808815 47 H 2.673788 8.950451 7.708655 9.122329 8.185002 48 H 2.674431 8.045497 6.697170 8.343863 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150833 4.694774 2.413518 0.000000 40 H 4.942842 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276448 4.768307 2.500100 4.298667 42 H 6.392815 7.164344 4.507441 5.345857 4.639831 43 H 6.815961 5.598578 6.650137 8.331176 9.347679 44 H 7.242557 8.325091 3.665314 4.650117 7.100205 45 H 7.997236 6.729827 7.455326 9.302927 11.181113 46 H 5.517871 4.921005 4.374444 6.001143 9.482346 47 H 9.728435 8.524082 8.818572 10.742196 13.283605 48 H 7.835681 7.198969 6.444946 8.069146 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217755 0.000000 43 H 10.472522 7.597209 0.000000 44 H 5.775708 4.165362 9.283983 0.000000 45 H 11.649126 9.214089 2.256004 10.091569 0.000000 46 H 8.468153 7.982854 4.790296 7.426938 4.295989 47 H 13.195829 11.109481 4.703399 11.264607 2.453585 48 H 10.510201 10.134694 6.341533 8.971646 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332813889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2836 2641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2797 2558. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000492 -0.000002757 -0.000001839 2 9 0.000000370 -0.000001977 -0.000000485 3 9 -0.000000214 0.000001267 0.000000423 4 8 -0.000000278 0.000001260 0.000000561 5 7 0.000000344 -0.000001034 0.000002554 6 7 0.000000087 -0.000000271 -0.000001165 7 7 -0.000000209 0.000000455 0.000003332 8 7 0.000000174 -0.000000850 0.000004544 9 7 -0.000000380 0.000002054 -0.000000719 10 6 0.000000133 0.000000100 0.000000108 11 6 0.000000186 -0.000000374 -0.000001322 12 6 0.000000169 -0.000001142 0.000001263 13 6 -0.000000007 0.000000429 0.000000221 14 6 -0.000000091 0.000000928 -0.000002432 15 6 0.000000366 -0.000000886 -0.000001599 16 6 0.000000135 -0.000000767 0.000000442 17 6 -0.000000541 0.000001768 0.000000316 18 6 0.000000143 -0.000001039 -0.000001664 19 6 0.000000041 -0.000000397 0.000000002 20 6 -0.000000422 0.000002055 0.000000684 21 6 -0.000000023 -0.000001401 0.000003628 22 6 0.000000645 -0.000002430 -0.000001863 23 6 -0.000000211 0.000001030 0.000000159 24 6 0.000000091 -0.000000425 -0.000001296 25 6 -0.000000335 0.000000184 0.000004898 26 6 0.000000248 -0.000001178 -0.000001629 27 6 -0.000000162 0.000001002 -0.000000886 28 6 0.000000161 -0.000000556 -0.000001416 29 6 -0.000000330 0.000001635 -0.000000756 30 6 -0.000000184 0.000000862 -0.000001030 31 6 -0.000000229 0.000001542 -0.000000863 32 1 0.000000234 -0.000001167 -0.000001721 33 1 0.000000233 -0.000001283 0.000001266 34 1 0.000000353 -0.000002208 0.000000968 35 1 -0.000000281 0.000001798 -0.000002122 36 1 -0.000000228 0.000001373 -0.000002395 37 1 -0.000000017 0.000000634 -0.000003534 38 1 -0.000000338 0.000001359 0.000001652 39 1 -0.000000499 0.000002583 0.000000786 40 1 0.000000239 -0.000001245 -0.000000171 41 1 -0.000000623 0.000003128 0.000000916 42 1 0.000000372 -0.000002663 0.000003356 43 1 0.000000732 -0.000003337 -0.000001947 44 1 -0.000000365 0.000001013 0.000005503 45 1 0.000000518 -0.000002271 -0.000001962 46 1 -0.000000277 0.000001597 -0.000000689 47 1 0.000000295 -0.000001144 -0.000001668 48 1 -0.000000519 0.000002745 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005503 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000049 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= -1.27D-11 DEPred=-3.96D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00142 0.00281 0.00363 0.00540 Eigenvalues --- 0.00575 0.00989 0.01251 0.01484 0.01514 Eigenvalues --- 0.01817 0.01914 0.01968 0.02067 0.02076 Eigenvalues --- 0.02136 0.02143 0.02163 0.02175 0.02187 Eigenvalues --- 0.02192 0.02206 0.02211 0.02225 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02309 0.02477 Eigenvalues --- 0.02520 0.02541 0.02917 0.03883 0.04307 Eigenvalues --- 0.04890 0.04965 0.05528 0.05621 0.05697 Eigenvalues --- 0.05831 0.05906 0.06613 0.06731 0.07000 Eigenvalues --- 0.07461 0.08167 0.08598 0.09353 0.12400 Eigenvalues --- 0.14686 0.14813 0.15841 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16013 Eigenvalues --- 0.16069 0.16109 0.16180 0.17084 0.17432 Eigenvalues --- 0.17853 0.18888 0.20219 0.21989 0.22314 Eigenvalues --- 0.22768 0.23010 0.23527 0.23919 0.24251 Eigenvalues --- 0.24382 0.24722 0.24896 0.24970 0.25015 Eigenvalues --- 0.25234 0.25712 0.25883 0.26693 0.27547 Eigenvalues --- 0.28202 0.28936 0.29388 0.30400 0.31047 Eigenvalues --- 0.32593 0.33076 0.34200 0.34456 0.34518 Eigenvalues --- 0.34534 0.34559 0.34824 0.35058 0.35354 Eigenvalues --- 0.35401 0.35429 0.35469 0.35486 0.35539 Eigenvalues --- 0.35573 0.35635 0.35787 0.35933 0.36044 Eigenvalues --- 0.36519 0.41139 0.41876 0.42482 0.42868 Eigenvalues --- 0.42991 0.44903 0.45145 0.45752 0.46321 Eigenvalues --- 0.46754 0.47431 0.47665 0.47705 0.48105 Eigenvalues --- 0.48821 0.49146 0.49871 0.50274 0.52522 Eigenvalues --- 0.53489 0.54345 0.56552 0.57228 0.61775 Eigenvalues --- 0.64689 0.67182 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.61261341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44095 0.55905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 0.00000 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-3.13994 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.004548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704285 2.570917 2 9 0 -3.564820 -1.109989 1.739309 3 9 0 -6.999551 -1.094723 -1.432818 4 8 0 -0.861948 0.278068 -1.256850 5 7 0 -2.124835 2.034346 0.723240 6 7 0 1.547884 -1.024379 0.235679 7 7 0 -1.821425 2.733847 -0.390115 8 7 0 -3.503558 3.733392 0.726731 9 7 0 8.642975 0.946347 -1.673446 10 6 0 -1.552120 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263590 12 6 0 -1.425659 0.802112 1.021574 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803084 -2.517105 -0.931038 15 6 0 0.477278 -1.386079 0.874174 16 6 0 -3.962272 -0.887630 0.467557 17 6 0 -3.505740 -0.250981 -1.770247 18 6 0 2.648435 -0.970087 1.060238 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837586 -0.460818 -2.112655 21 6 0 -3.129642 2.640723 1.372366 22 6 0 2.400714 -1.306946 2.367874 23 6 0 -5.712831 -0.887139 -1.126577 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678051 3.740847 -0.344504 26 6 0 5.121882 -0.592204 1.253825 27 6 0 4.010143 -0.145541 -0.841787 28 6 0 6.330827 -0.203679 0.702316 29 6 0 5.214318 0.244630 -1.404741 30 6 0 6.383950 0.218546 -0.633790 31 6 0 7.629341 0.619716 -1.207268 32 1 0 -1.530002 -2.010457 1.028550 33 1 0 -0.367222 1.031179 1.170267 34 1 0 -1.840324 0.404086 1.947704 35 1 0 -0.145410 -2.104226 -1.697330 36 1 0 -1.793419 -2.677831 -1.364717 37 1 0 -0.405317 -3.484079 -0.612466 38 1 0 -1.056709 1.232909 -1.319134 39 1 0 -2.797720 0.074439 -2.524079 40 1 0 -5.986096 -1.444436 0.944382 41 1 0 -5.196002 -0.299714 -3.123038 42 1 0 -3.543983 2.261820 2.296366 43 1 0 3.083538 -1.339306 3.204852 44 1 0 -2.698151 4.503511 -1.110925 45 1 0 5.101916 -0.923654 2.286741 46 1 0 3.099327 -0.127602 -1.429635 47 1 0 7.236900 -0.227396 1.298232 48 1 0 5.255681 0.571019 -2.438507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601769 4.267223 6.291716 0.000000 5 N 5.064532 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804413 7 N 5.922092 4.727468 6.523662 2.775370 1.349415 8 N 7.145106 4.948475 6.340056 4.780373 2.188069 9 N 9.346512 12.841561 15.776961 9.537490 11.084836 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251819 9.965666 4.387434 5.650159 19 C 6.530190 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108405 2.353318 4.133286 4.650502 21 C 5.946303 3.793661 6.066202 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127948 5.860857 23 C 7.489515 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123665 5.183635 6.606414 25 C 7.063495 5.353433 6.575905 4.015152 2.087647 26 C 4.700494 8.715651 12.425768 6.547295 7.726267 27 C 4.971127 8.060538 11.066328 4.908054 6.696206 28 C 6.074675 9.991025 13.529661 7.470369 8.746852 29 C 6.288426 9.423020 12.287117 6.078157 7.848220 30 C 6.761767 10.313807 13.471496 7.272880 8.805571 31 C 8.186359 11.703992 14.730738 8.498303 10.043505 32 H 2.768740 2.335916 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948874 6.933131 2.526415 5.187009 36 H 4.785422 3.902688 5.441937 3.101067 5.164690 37 H 3.825409 4.598870 7.061581 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440182 39 H 6.457645 4.490856 4.495906 2.322616 3.852154 40 H 6.933467 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850982 3.417578 6.092138 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171673 6.683343 44 H 7.998417 6.355024 7.067240 4.609480 3.128838 45 H 4.431604 8.686007 12.661354 7.040515 7.963682 46 H 4.900508 7.444336 10.145081 3.985739 6.049856 47 H 6.774614 10.846689 14.521964 8.507366 9.648222 48 H 7.112148 9.903594 12.408740 6.237589 8.161495 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693258 12.691208 0.000000 10 C 3.226063 2.969900 4.486493 10.375152 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424074 1.545775 13 C 4.665948 3.410362 4.382626 11.816240 1.533408 14 C 3.019355 5.376069 7.007815 10.088345 2.549511 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293475 4.650961 12.916641 2.574844 17 C 5.491902 3.694710 4.702142 12.207958 2.546485 18 C 1.376248 5.983502 7.751191 6.861506 4.433052 19 C 6.846424 5.213527 5.193973 14.212604 3.864356 20 C 6.826895 4.719138 5.237666 13.560920 3.841579 21 C 6.050147 2.196917 1.323096 12.277720 3.593239 22 C 2.313746 6.462273 7.934657 7.770163 4.805989 23 C 7.388677 5.366280 5.446554 14.482745 4.329510 24 C 2.452232 6.701662 8.602781 5.392138 5.542896 25 C 6.395508 1.322852 1.352428 11.736310 4.116249 26 C 3.741237 7.872399 9.663686 4.830544 6.827981 27 C 2.827722 6.519361 8.600121 4.831875 5.607104 28 C 4.875228 8.733938 10.593218 3.508965 7.927540 29 C 4.212375 7.531756 9.628915 3.510028 6.899312 30 C 5.068370 8.585702 10.581492 2.591095 7.963286 31 C 6.462915 9.718758 11.720784 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960812 2.729208 4.163566 9.448680 2.159093 34 H 4.056044 3.300537 3.916810 11.104338 2.193421 35 H 2.787442 5.284391 7.157585 9.302811 2.826532 36 H 4.057028 5.498809 6.957192 11.052073 2.764092 37 H 3.253377 6.381019 7.967712 10.130446 3.498705 38 H 3.781097 1.923716 4.052784 9.710382 1.932044 39 H 5.263833 3.546746 4.945090 11.505360 2.707553 40 H 7.578888 6.048423 5.746327 15.052527 4.727223 41 H 7.568759 5.297087 5.826751 13.970371 4.711690 42 H 6.400988 3.226019 2.151955 12.884558 4.001869 43 H 3.357589 7.319360 8.675436 7.741405 5.824765 44 H 7.099276 2.102362 2.149127 11.899201 4.950428 45 H 4.104650 8.274994 9.908375 5.631970 7.117388 46 H 2.446315 5.786388 7.947030 5.651977 4.828392 47 H 5.842012 9.678467 11.461758 3.490787 8.905494 48 H 4.841935 7.678487 9.835833 3.492843 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485910 17 C 3.567538 3.637307 1.396233 3.625457 4.913842 18 C 3.671717 4.443020 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531227 3.605672 6.109152 5.428923 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565998 7.039517 5.325344 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698383 8.332603 6.601824 4.727231 27 C 5.216367 5.823925 7.054967 5.366511 4.118810 28 C 7.357299 7.827938 9.436250 7.675446 5.974248 29 C 6.578293 7.091338 8.324567 6.637824 5.503836 30 C 7.539263 8.004421 9.437794 7.695817 6.303773 31 C 8.913465 9.327058 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637644 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914102 6.384887 5.612516 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352988 6.869363 8.599107 6.911021 4.857619 46 H 4.562618 5.229559 6.210456 4.602948 3.710316 47 H 8.297155 8.727906 10.419690 8.651806 6.871307 48 H 7.041764 7.527673 8.575429 6.965458 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287122 6.820671 4.493862 4.968099 22 C 6.653917 7.288710 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871495 4.318854 7.248287 5.537535 5.044199 26 C 9.122902 9.148622 2.509623 10.487860 10.513869 27 C 8.113228 7.573747 2.480287 9.413074 8.944094 28 C 10.318468 10.142674 3.778293 11.675637 11.520574 29 C 9.433839 8.741775 3.759709 10.716435 10.101464 30 C 10.463312 9.965839 4.270439 11.784956 11.338935 31 C 11.808582 11.183250 5.698989 13.115600 12.546376 32 H 2.737040 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620961 5.466216 5.743500 34 H 2.891717 4.126243 4.777542 4.168833 5.120367 35 H 4.553600 3.838183 4.086077 5.572323 4.988968 36 H 3.356482 2.997683 5.341055 4.137357 3.839468 37 H 4.534305 4.626662 4.294589 5.495207 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665862 4.780478 7.093608 4.351203 5.340940 43 H 7.572333 8.327944 2.219236 8.914222 9.580806 44 H 5.757951 4.867453 7.953628 6.318823 5.497746 45 H 9.245011 9.539569 2.743362 10.613039 10.879458 46 H 7.351405 6.614994 2.666937 8.605747 7.973214 47 H 11.249328 11.172306 4.654271 12.615558 12.549178 48 H 9.774637 8.825234 4.627522 11.002005 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816099 2.537485 9.796365 0.000000 25 C 2.088504 7.657092 5.589256 7.943988 0.000000 26 C 8.863042 3.026007 11.097040 1.402629 9.064709 27 C 7.977611 3.773731 9.755373 1.402182 7.751338 28 C 9.901518 4.408749 12.200888 2.424060 9.890147 29 C 9.114563 4.955439 10.989125 2.424701 8.696961 30 C 10.019982 5.215677 12.157199 2.801044 9.726775 31 C 11.246986 6.620590 13.427236 4.229613 10.804080 32 H 4.930572 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816092 6.126253 4.646956 3.869982 34 H 2.644977 4.592447 5.110262 6.042227 4.134003 35 H 6.390870 4.862539 5.727411 4.886716 6.512242 36 H 6.128959 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636393 5.931114 5.351707 7.578699 38 H 3.677386 5.656736 5.119683 5.614996 3.141403 39 H 4.677421 7.270704 3.372761 7.413557 4.267015 40 H 5.003101 8.507867 2.161972 9.978244 6.284230 41 H 5.755403 9.427339 2.144303 9.832593 5.512391 42 H 1.081213 6.934019 5.131899 8.204521 3.148262 43 H 7.602779 1.080661 9.815388 2.947049 8.461784 44 H 3.134150 8.477138 6.176378 8.508765 1.081417 45 H 9.016619 2.729467 11.340672 2.164276 9.445047 46 H 7.369863 4.037325 8.850021 2.145964 7.037081 47 H 10.756245 5.069345 13.191304 3.407429 10.805175 48 H 9.440343 5.897363 11.142515 3.408302 8.796407 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516128 8.388234 33 H 5.724737 4.959270 6.826984 6.197008 7.035149 34 H 7.067274 6.504714 8.287827 7.812316 8.621903 35 H 6.224137 4.673010 7.163241 5.859131 7.011343 36 H 7.682967 6.353525 8.740562 7.592810 8.705896 37 H 6.511213 5.540280 7.606925 6.790527 7.733306 38 H 6.937300 5.272662 7.792671 6.349000 7.540691 39 H 8.799833 7.016088 9.685935 8.091640 9.375341 40 H 11.144919 10.237300 12.381626 11.568085 12.580706 41 H 11.211655 9.485831 12.145383 10.565208 11.855810 42 H 9.183113 8.526911 10.302017 9.719829 10.551049 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628669 8.166230 10.342529 8.990637 10.053513 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352663 3.259401 0.000000 34 H 9.983731 2.602146 1.779799 0.000000 35 H 8.252683 3.058808 4.254771 4.738210 0.000000 36 H 9.984338 2.498500 4.713485 4.524660 1.776397 37 H 9.041606 2.475765 4.854600 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460236 3.479938 39 H 10.524016 4.309881 4.524474 4.584988 3.530559 40 H 13.938093 4.492687 6.144220 4.648776 6.444189 41 H 13.000190 5.796713 6.597034 6.121138 5.549540 42 H 11.824344 4.890381 3.588090 2.544641 6.823655 43 H 6.630905 5.145045 4.654726 5.372546 5.919679 44 H 11.034048 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914335 7.076195 6.693355 46 H 4.596625 5.569426 4.485446 6.007434 3.808808 47 H 2.673788 8.950453 7.708635 9.122312 8.185010 48 H 2.674431 8.045496 6.697167 8.343860 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942847 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164348 4.507442 5.345861 4.639839 43 H 6.815961 5.598578 6.650141 8.331178 9.347675 44 H 7.242557 8.325090 3.665313 4.650118 7.100207 45 H 7.997245 6.729843 7.455317 9.302926 11.181107 46 H 5.517866 4.920999 4.374452 6.001149 9.482347 47 H 9.728442 8.524097 8.818562 10.742195 13.283599 48 H 7.835679 7.198968 6.444948 8.069150 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775710 4.165362 9.283984 0.000000 45 H 11.649126 9.214061 2.256002 10.091546 0.000000 46 H 8.468159 7.982856 4.790298 7.426946 4.295989 47 H 13.195829 11.109451 4.703399 11.264579 2.453585 48 H 10.510207 10.134689 6.341534 8.971644 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333866991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3073 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3502 3285. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000648 -0.000002692 -0.000001900 2 9 0.000000402 -0.000002003 -0.000000312 3 9 -0.000000305 0.000001261 0.000000382 4 8 -0.000000263 0.000001281 0.000000589 5 7 -0.000000067 -0.000000745 0.000002792 6 7 0.000000086 -0.000000195 -0.000001402 7 7 -0.000000093 0.000000287 0.000003436 8 7 -0.000000015 -0.000000976 0.000004955 9 7 -0.000000383 0.000002054 -0.000000718 10 6 -0.000000109 0.000000051 0.000000231 11 6 0.000000087 -0.000000345 -0.000001428 12 6 0.000000203 -0.000001172 0.000001243 13 6 -0.000000142 0.000000352 0.000000232 14 6 -0.000000133 0.000000958 -0.000002421 15 6 0.000000135 -0.000000977 -0.000001427 16 6 0.000000138 -0.000000612 -0.000000219 17 6 -0.000000255 0.000001740 0.000000712 18 6 0.000000310 -0.000001071 -0.000001421 19 6 0.000000094 -0.000000386 0.000000003 20 6 -0.000000447 0.000002068 0.000000597 21 6 0.000000265 -0.000001700 0.000003563 22 6 0.000000517 -0.000002492 -0.000001766 23 6 -0.000000169 0.000000963 0.000000479 24 6 0.000000142 -0.000000401 -0.000001357 25 6 -0.000000174 0.000000257 0.000004530 26 6 0.000000319 -0.000001184 -0.000001607 27 6 -0.000000171 0.000001022 -0.000000917 28 6 0.000000155 -0.000000552 -0.000001484 29 6 -0.000000281 0.000001666 -0.000000738 30 6 -0.000000111 0.000000873 -0.000001013 31 6 -0.000000317 0.000001517 -0.000000828 32 1 0.000000327 -0.000001173 -0.000001741 33 1 0.000000203 -0.000001275 0.000001278 34 1 0.000000419 -0.000002127 0.000000875 35 1 -0.000000285 0.000001774 -0.000002125 36 1 -0.000000171 0.000001374 -0.000002379 37 1 -0.000000003 0.000000607 -0.000003544 38 1 -0.000000306 0.000001370 0.000001601 39 1 -0.000000546 0.000002574 0.000000754 40 1 0.000000257 -0.000001231 -0.000000200 41 1 -0.000000658 0.000003137 0.000000831 42 1 0.000000436 -0.000002550 0.000003176 43 1 0.000000708 -0.000003343 -0.000002007 44 1 -0.000000391 0.000001108 0.000005437 45 1 0.000000515 -0.000002299 -0.000001967 46 1 -0.000000303 0.000001619 -0.000000704 47 1 0.000000271 -0.000001174 -0.000001671 48 1 -0.000000541 0.000002764 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005437 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= 8.64D-12 DEPred=-2.00D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00177 0.00278 0.00365 0.00524 Eigenvalues --- 0.00564 0.00989 0.01252 0.01476 0.01516 Eigenvalues --- 0.01818 0.01914 0.01961 0.02067 0.02076 Eigenvalues --- 0.02136 0.02143 0.02160 0.02175 0.02187 Eigenvalues --- 0.02192 0.02205 0.02211 0.02223 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02310 0.02481 Eigenvalues --- 0.02521 0.02540 0.02914 0.03888 0.04443 Eigenvalues --- 0.04861 0.04958 0.05526 0.05616 0.05696 Eigenvalues --- 0.05852 0.05895 0.06643 0.06722 0.07036 Eigenvalues --- 0.07424 0.08120 0.08595 0.09367 0.12254 Eigenvalues --- 0.14466 0.14786 0.15824 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16015 Eigenvalues --- 0.16058 0.16098 0.16156 0.17041 0.17399 Eigenvalues --- 0.17834 0.18868 0.20277 0.21979 0.22285 Eigenvalues --- 0.22751 0.22895 0.23493 0.23828 0.24238 Eigenvalues --- 0.24294 0.24713 0.24894 0.24972 0.25012 Eigenvalues --- 0.25196 0.25756 0.25882 0.26661 0.27490 Eigenvalues --- 0.28123 0.28892 0.29396 0.30367 0.31066 Eigenvalues --- 0.32522 0.33056 0.34082 0.34452 0.34503 Eigenvalues --- 0.34520 0.34556 0.34835 0.35043 0.35276 Eigenvalues --- 0.35400 0.35422 0.35460 0.35473 0.35547 Eigenvalues --- 0.35569 0.35635 0.35794 0.35924 0.36036 Eigenvalues --- 0.36471 0.41096 0.41805 0.42481 0.42745 Eigenvalues --- 0.42997 0.44665 0.45227 0.45746 0.46334 Eigenvalues --- 0.46756 0.47280 0.47638 0.47691 0.47915 Eigenvalues --- 0.48793 0.49156 0.49871 0.50419 0.52533 Eigenvalues --- 0.53440 0.54251 0.56545 0.57161 0.61750 Eigenvalues --- 0.64569 0.67012 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.22465345D-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: 0.65146 0.34854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 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2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 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0.00000 0.00483 D25 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 -0.00000 -0.00000 -0.00001 -0.91896 D31 1.24783 -0.00000 -0.00000 -0.00000 -0.00001 1.24783 D32 -2.98658 0.00000 -0.00000 -0.00000 -0.00001 -2.98658 D33 -2.98953 0.00000 -0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 -0.00000 -0.00000 -0.00001 -0.82275 D35 1.22603 0.00000 -0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 -0.00000 -0.00001 -2.93883 D38 -0.89005 -0.00000 -0.00000 -0.00000 -0.00001 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.841707D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704256 2.570926 2 9 0 -3.564825 -1.109996 1.739305 3 9 0 -6.999543 -1.094735 -1.432837 4 8 0 -0.861946 0.278081 -1.256839 5 7 0 -2.124851 2.034348 0.723250 6 7 0 1.547887 -1.024374 0.235681 7 7 0 -1.821436 2.733855 -0.390100 8 7 0 -3.503586 3.733384 0.726736 9 7 0 8.642986 0.946309 -1.673463 10 6 0 -1.552121 -0.212986 -0.137294 11 6 0 -0.886017 -1.565469 0.263595 12 6 0 -1.425669 0.802116 1.021584 13 6 0 -3.028446 -0.454665 -0.474034 14 6 0 -0.803078 -2.517095 -0.931033 15 6 0 0.477281 -1.386066 0.874179 16 6 0 -3.962272 -0.887635 0.467551 17 6 0 -3.505734 -0.250976 -1.770249 18 6 0 2.648439 -0.970077 1.060240 19 6 0 -5.297759 -1.109820 0.177546 20 6 0 -4.837578 -0.460818 -2.112663 21 6 0 -3.129668 2.640715 1.372370 22 6 0 2.400716 -1.306922 2.367879 23 6 0 -5.712825 -0.887147 -1.126590 24 6 0 3.943322 -0.567490 0.493729 25 6 0 -2.678071 3.740848 -0.344492 26 6 0 5.121888 -0.592210 1.253820 27 6 0 4.010148 -0.145543 -0.841790 28 6 0 6.330835 -0.203694 0.702308 29 6 0 5.214324 0.244618 -1.404747 30 6 0 6.383958 0.218528 -0.633800 31 6 0 7.629350 0.619688 -1.207282 32 1 0 -1.529997 -2.010451 1.028555 33 1 0 -0.367234 1.031189 1.170282 34 1 0 -1.840336 0.404087 1.947711 35 1 0 -0.145407 -2.104212 -1.697326 36 1 0 -1.793413 -2.677826 -1.364711 37 1 0 -0.405305 -3.484067 -0.612463 38 1 0 -1.056710 1.232921 -1.319121 39 1 0 -2.797712 0.074449 -2.524076 40 1 0 -5.986095 -1.444453 0.944366 41 1 0 -5.195990 -0.299712 -3.123046 42 1 0 -3.544013 2.261805 2.296365 43 1 0 3.083540 -1.339275 3.204858 44 1 0 -2.698169 4.503515 -1.110911 45 1 0 5.101923 -0.923658 2.286737 46 1 0 3.099330 -0.127599 -1.429637 47 1 0 7.236909 -0.227417 1.298222 48 1 0 5.255687 0.571004 -2.438515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601759 4.267223 6.291716 0.000000 5 N 5.064521 3.604552 6.180817 2.932602 0.000000 6 N 2.560083 5.329919 8.709045 3.119503 4.804426 7 N 5.922078 4.727469 6.523664 2.775371 1.349415 8 N 7.145096 4.948472 6.340047 4.780371 2.188069 9 N 9.346512 12.841574 15.776960 9.537496 11.084871 10 C 3.853950 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662104 2.957581 6.378894 2.404913 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915736 4.091195 6.377389 2.814715 5.019897 15 C 1.747558 4.142858 7.830076 3.017308 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251828 9.965667 4.387431 5.650170 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650500 21 C 5.946294 3.793658 6.066194 4.199683 1.341154 22 C 1.711045 6.001797 10.141762 5.127941 5.860857 23 C 7.489518 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630075 11.123666 5.183636 6.606434 25 C 7.063483 5.353432 6.575902 4.015152 2.087647 26 C 4.700494 8.715663 12.425769 6.547296 7.726288 27 C 4.971127 8.060547 11.066327 4.908057 6.696229 28 C 6.074675 9.991037 13.529662 7.470372 8.746879 29 C 6.288426 9.423030 12.287115 6.078162 7.848248 30 C 6.761767 10.313819 13.471496 7.272884 8.805601 31 C 8.186359 11.704005 14.730737 8.498309 10.043538 32 H 2.768741 2.335917 6.067365 3.302529 4.099691 33 H 3.269582 3.890122 7.435274 2.588982 2.072530 34 H 3.396693 2.304288 6.347597 3.352949 2.058642 35 H 4.379233 4.948870 6.933121 2.526416 5.187009 36 H 4.785427 3.902679 5.441930 3.101073 5.164690 37 H 3.825418 4.598867 7.061578 3.844151 5.932442 38 H 5.198040 4.597159 6.383430 0.976490 2.440182 39 H 6.457641 4.490856 4.495906 2.322617 3.852152 40 H 6.933473 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447360 42 H 5.850977 3.417572 6.092126 4.873798 2.130833 43 H 2.446576 6.811841 11.101197 6.171664 6.683341 44 H 7.998404 6.355024 7.067238 4.609480 3.128838 45 H 4.431603 8.686019 12.661357 7.040514 7.963702 46 H 4.900508 7.444344 10.145077 3.985743 6.049876 47 H 6.774614 10.846703 14.521966 8.507368 9.648250 48 H 7.112148 9.903604 12.408736 6.237595 8.161524 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.956636 2.253000 0.000000 9 N 7.607158 10.693290 12.691255 0.000000 10 C 3.226067 2.969901 4.486491 10.375161 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577114 2.425098 3.605136 10.424101 1.545775 13 C 4.665950 3.410364 4.382620 11.816246 1.533407 14 C 3.019350 5.376071 7.007812 10.088334 2.549511 15 C 1.297959 4.884286 6.486741 8.866183 2.552972 16 C 5.516731 4.293477 4.650955 12.916649 2.574844 17 C 5.491902 3.694711 4.702134 12.207958 2.546485 18 C 1.376248 5.983509 7.751205 6.861506 4.433055 19 C 6.846427 5.213529 5.193966 14.212610 3.864356 20 C 6.826894 4.719139 5.237657 13.560918 3.841579 21 C 6.050162 2.196917 1.323096 12.277763 3.593237 22 C 2.313746 6.462267 7.934660 7.770163 4.805987 23 C 7.388678 5.366282 5.446545 14.482746 4.329510 24 C 2.452232 6.701677 8.602805 5.392138 5.542901 25 C 6.395519 1.322852 1.352428 11.736351 4.116248 26 C 3.741237 7.872416 9.663715 4.830544 6.827987 27 C 2.827722 6.519381 8.600148 4.831874 5.607111 28 C 4.875227 8.733961 10.593253 3.508965 7.927547 29 C 4.212375 7.531781 9.628950 3.510028 6.899320 30 C 5.068370 8.585729 10.581531 2.591095 7.963295 31 C 6.462915 9.718788 11.720828 1.162525 9.281035 32 H 3.327818 4.960440 6.080936 10.933111 2.142563 33 H 2.960829 2.729207 4.163568 9.448712 2.159093 34 H 4.056058 3.300537 3.916810 11.104366 2.193421 35 H 2.787438 5.284393 7.157581 9.302801 2.826531 36 H 4.057024 5.498813 6.957187 11.052063 2.764093 37 H 3.253367 6.381021 7.967709 10.130426 3.498705 38 H 3.781100 1.923717 4.052783 9.710396 1.932044 39 H 5.263831 3.546746 4.945082 11.505358 2.707553 40 H 7.578891 6.048425 5.746321 15.052534 4.727222 41 H 7.568756 5.297088 5.826741 13.970366 4.711690 42 H 6.401003 3.226019 2.151955 12.884604 4.001865 43 H 3.357589 7.319351 8.675436 7.741405 5.824763 44 H 7.099286 2.102362 2.149127 11.899243 4.950428 45 H 4.104649 8.275008 9.908402 5.631970 7.117393 46 H 2.446316 5.786406 7.947052 5.651977 4.828399 47 H 5.842012 9.678490 11.461797 3.490787 8.905502 48 H 4.841935 7.678515 9.835870 3.492843 7.228866 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819907 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913841 18 C 3.671717 4.443030 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838546 5.823461 20 C 4.741487 4.802044 2.440923 4.679927 6.166444 21 C 4.894418 2.531227 3.605667 6.109148 5.428926 22 C 3.911198 4.571846 6.186971 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566015 7.039520 5.325338 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142202 26 C 6.166255 6.698401 8.332607 6.601817 4.727231 27 C 5.216367 5.823944 7.054970 5.366504 4.118810 28 C 7.357298 7.827959 9.436254 7.675437 5.974248 29 C 6.578293 7.091361 8.324571 6.637815 5.503836 30 C 7.539263 8.004445 9.437799 7.695808 6.303773 31 C 8.913465 9.327084 10.736876 9.001197 7.714118 32 H 1.094479 2.814510 2.631272 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146783 2.577596 34 H 2.761543 1.089995 2.830885 4.230411 3.119048 35 H 2.164246 4.180704 3.539684 1.090966 2.741553 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778566 3.744701 39 H 3.756997 3.870879 2.129759 3.637644 4.940326 40 H 5.146736 5.084341 3.426255 5.615279 6.464021 41 H 5.625598 5.710281 3.426299 5.386965 7.024527 42 H 5.083810 2.871087 3.914094 6.384882 5.612520 43 H 4.945662 5.448413 7.188404 5.796435 3.496690 44 H 6.481183 4.457257 5.009815 7.274111 6.979343 45 H 6.352987 6.869379 8.599111 6.911014 4.857618 46 H 4.562619 5.229577 6.210458 4.602943 3.710316 47 H 8.297154 8.727928 10.419695 8.651797 6.871307 48 H 7.041764 7.527697 8.575433 6.965450 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637739 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736467 4.287115 6.820686 4.493855 4.968090 22 C 6.653921 7.288709 1.372863 8.006431 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912117 7.791932 1.469603 9.262380 9.160178 25 C 4.871493 4.318851 7.248296 5.537533 5.044195 26 C 9.122909 9.148622 2.509623 10.487866 10.513869 27 C 8.113233 7.573746 2.480287 9.413076 8.944091 28 C 10.318476 10.142675 3.778293 11.675643 11.520574 29 C 9.433844 8.741774 3.759709 10.716438 10.101461 30 C 10.463319 9.965839 4.270439 11.784961 11.338933 31 C 11.808590 11.183250 5.698989 13.115605 12.546374 32 H 2.737043 3.851310 4.306125 3.966281 4.817541 33 H 4.135217 4.487856 3.620975 5.466217 5.743500 34 H 2.891718 4.126243 4.777555 4.168834 5.120367 35 H 4.553593 3.838176 4.086075 5.572315 4.988959 36 H 3.356474 2.997683 5.341052 4.137348 3.839466 37 H 4.534303 4.626662 4.294582 5.495204 5.570967 38 H 4.016373 2.898825 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665853 4.780469 7.093626 4.351193 5.340928 43 H 7.572338 8.327941 2.219235 8.914227 9.580805 44 H 5.757951 4.867450 7.953636 6.318822 5.497743 45 H 9.245019 9.539569 2.743362 10.613045 10.879459 46 H 7.351408 6.614991 2.666938 8.605748 7.973210 47 H 11.249336 11.172307 4.654271 12.615564 12.549177 48 H 9.774642 8.825233 4.627522 11.002008 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036200 8.844042 0.000000 24 C 7.816123 2.537485 9.796366 0.000000 25 C 2.088504 7.657090 5.589253 7.944007 0.000000 26 C 8.863071 3.026007 11.097042 1.402629 9.064731 27 C 7.977638 3.773731 9.755372 1.402182 7.751362 28 C 9.901553 4.408750 12.200890 2.424060 9.890176 29 C 9.114596 4.955439 10.989124 2.424701 8.696992 30 C 10.020019 5.215677 12.157200 2.801044 9.726808 31 C 11.247027 6.620590 13.427237 4.229613 10.804118 32 H 4.930568 4.211799 4.837614 5.685543 6.023353 33 H 3.203506 3.816091 6.126253 4.646977 3.869982 34 H 2.644977 4.592452 5.110263 6.042245 4.134002 35 H 6.390866 4.862541 5.727402 4.886711 6.512241 36 H 6.128953 5.779474 4.315672 6.388853 6.559180 37 H 6.991041 4.636394 5.931112 5.351695 7.578698 38 H 3.677385 5.656728 5.119684 5.615000 3.141403 39 H 4.677414 7.270700 3.372761 7.413554 4.267011 40 H 5.003095 8.507873 2.161973 9.978250 6.284228 41 H 5.755394 9.427337 2.144303 9.832589 5.512387 42 H 1.081213 6.934028 5.131887 8.204548 3.148262 43 H 7.602781 1.080661 9.815391 2.947049 8.461779 44 H 3.134150 8.477134 6.176377 8.508782 1.081417 45 H 9.016646 2.729468 11.340675 2.164275 9.445067 46 H 7.369886 4.037325 8.850019 2.145964 7.037101 47 H 10.756282 5.069345 13.191307 3.407429 10.805206 48 H 9.440377 5.897363 11.142514 3.408302 8.796440 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137530 8.072390 7.516127 8.388233 33 H 5.724759 4.959295 6.827010 6.197037 7.035177 34 H 7.067295 6.504734 8.287850 7.812339 8.621928 35 H 6.224131 4.673004 7.163234 5.859123 7.011335 36 H 7.682961 6.353520 8.740554 7.592803 8.705888 37 H 6.511199 5.540267 7.606908 6.790511 7.733289 38 H 6.937305 5.272671 7.792679 6.349011 7.540702 39 H 8.799830 7.016085 9.685933 8.091637 9.375338 40 H 11.144926 10.237304 12.381633 11.568089 12.580712 41 H 11.211652 9.485825 12.145380 10.565202 11.855805 42 H 9.183145 8.526939 10.302055 9.719864 10.551088 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628690 8.166253 10.342557 8.990667 10.053546 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352694 3.259399 0.000000 34 H 9.983758 2.602144 1.779799 0.000000 35 H 8.252674 3.058808 4.254777 4.738211 0.000000 36 H 9.984329 2.498499 4.713488 4.524658 1.776397 37 H 9.041587 2.475765 4.854602 4.871503 1.774394 38 H 8.708398 4.031755 2.590985 3.460236 3.479938 39 H 10.524014 4.309884 4.524474 4.584988 3.530553 40 H 13.938099 4.492689 6.144220 4.648776 6.444180 41 H 13.000185 5.796717 6.597034 6.121138 5.549531 42 H 11.824387 4.890376 3.588092 2.544640 6.823650 43 H 6.630904 5.145046 4.654722 5.372549 5.919682 44 H 11.034086 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914353 7.076214 6.693350 46 H 4.596625 5.569426 4.485469 6.007451 3.808803 47 H 2.673788 8.950451 7.708661 9.122336 8.185002 48 H 2.674431 8.045496 6.697196 8.343883 6.072723 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813904 0.000000 39 H 3.150836 4.694775 2.413517 0.000000 40 H 4.942837 6.142390 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392811 7.164343 4.507440 5.345853 4.639829 43 H 6.815963 5.598581 6.650131 8.331172 9.347683 44 H 7.242559 8.325091 3.665314 4.650115 7.100207 45 H 7.997239 6.729830 7.455320 9.302923 11.181115 46 H 5.517862 4.920987 4.374460 6.001144 9.482349 47 H 9.728434 8.524079 8.818571 10.742193 13.283608 48 H 7.835672 7.198952 6.444962 8.069147 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217750 0.000000 43 H 10.472521 7.597210 0.000000 44 H 5.775706 4.165362 9.283976 0.000000 45 H 11.649124 9.214091 2.256004 10.091564 0.000000 46 H 8.468152 7.982879 4.790297 7.426965 4.295989 47 H 13.195826 11.109492 4.703399 11.264609 2.453585 48 H 10.510200 10.134724 6.341533 8.971678 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3330788526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3147 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2811 2585. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000700 -0.000002756 -0.000001981 2 9 0.000000426 -0.000001997 -0.000000291 3 9 -0.000000321 0.000001269 0.000000388 4 8 -0.000000297 0.000001302 0.000000558 5 7 -0.000000161 -0.000000773 0.000002928 6 7 0.000000153 -0.000000152 -0.000001504 7 7 -0.000000141 0.000000148 0.000003397 8 7 -0.000000062 -0.000000973 0.000005025 9 7 -0.000000395 0.000002069 -0.000000703 10 6 -0.000000150 0.000000020 0.000000271 11 6 0.000000022 -0.000000263 -0.000001425 12 6 0.000000167 -0.000001132 0.000001270 13 6 -0.000000193 0.000000338 0.000000221 14 6 -0.000000105 0.000000939 -0.000002431 15 6 0.000000061 -0.000001030 -0.000001304 16 6 0.000000115 -0.000000585 -0.000000352 17 6 -0.000000167 0.000001718 0.000000836 18 6 0.000000307 -0.000001088 -0.000001349 19 6 0.000000206 -0.000000376 0.000000109 20 6 -0.000000439 0.000002080 0.000000554 21 6 0.000000440 -0.000001755 0.000003503 22 6 0.000000494 -0.000002488 -0.000001754 23 6 -0.000000226 0.000000956 0.000000463 24 6 0.000000171 -0.000000402 -0.000001371 25 6 -0.000000160 0.000000400 0.000004487 26 6 0.000000293 -0.000001201 -0.000001597 27 6 -0.000000183 0.000001010 -0.000000921 28 6 0.000000161 -0.000000571 -0.000001377 29 6 -0.000000359 0.000001664 -0.000000794 30 6 -0.000000171 0.000000874 -0.000000985 31 6 -0.000000174 0.000001546 -0.000000902 32 1 0.000000335 -0.000001161 -0.000001751 33 1 0.000000188 -0.000001282 0.000001271 34 1 0.000000454 -0.000002124 0.000000836 35 1 -0.000000285 0.000001773 -0.000002118 36 1 -0.000000163 0.000001380 -0.000002376 37 1 -0.000000006 0.000000603 -0.000003533 38 1 -0.000000288 0.000001358 0.000001604 39 1 -0.000000553 0.000002561 0.000000733 40 1 0.000000231 -0.000001221 -0.000000220 41 1 -0.000000672 0.000003135 0.000000809 42 1 0.000000461 -0.000002525 0.000003147 43 1 0.000000706 -0.000003336 -0.000002018 44 1 -0.000000391 0.000001109 0.000005417 45 1 0.000000510 -0.000002285 -0.000001979 46 1 -0.000000301 0.000001602 -0.000000699 47 1 0.000000284 -0.000001147 -0.000001680 48 1 -0.000000523 0.000002768 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001492 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 0.000000052 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 Trust test= 0.00D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00199 0.00281 0.00361 0.00527 Eigenvalues --- 0.00559 0.00988 0.01244 0.01484 0.01515 Eigenvalues --- 0.01817 0.01917 0.01970 0.02067 0.02076 Eigenvalues --- 0.02136 0.02143 0.02165 0.02176 0.02187 Eigenvalues --- 0.02192 0.02206 0.02211 0.02224 0.02240 Eigenvalues --- 0.02253 0.02269 0.02278 0.02310 0.02479 Eigenvalues --- 0.02520 0.02546 0.02914 0.03888 0.04399 Eigenvalues --- 0.04869 0.04970 0.05528 0.05617 0.05693 Eigenvalues --- 0.05849 0.05900 0.06617 0.06718 0.07010 Eigenvalues --- 0.07423 0.08136 0.08588 0.09355 0.12231 Eigenvalues --- 0.14432 0.14676 0.15811 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16016 Eigenvalues --- 0.16045 0.16095 0.16141 0.17025 0.17342 Eigenvalues --- 0.17842 0.18893 0.20177 0.21977 0.22225 Eigenvalues --- 0.22760 0.22853 0.23457 0.23857 0.24174 Eigenvalues --- 0.24242 0.24714 0.24862 0.24961 0.25009 Eigenvalues --- 0.25160 0.25740 0.25887 0.26676 0.27447 Eigenvalues --- 0.28163 0.28881 0.29378 0.30259 0.31127 Eigenvalues --- 0.32435 0.33060 0.33761 0.34449 0.34492 Eigenvalues --- 0.34519 0.34563 0.34834 0.35069 0.35297 Eigenvalues --- 0.35400 0.35419 0.35459 0.35465 0.35547 Eigenvalues --- 0.35564 0.35635 0.35778 0.35952 0.36032 Eigenvalues --- 0.36348 0.41174 0.41862 0.42473 0.42676 Eigenvalues --- 0.42970 0.44662 0.45300 0.45741 0.46299 Eigenvalues --- 0.46750 0.47055 0.47593 0.47681 0.47866 Eigenvalues --- 0.48799 0.49150 0.49811 0.50431 0.52506 Eigenvalues --- 0.53408 0.54180 0.56484 0.57124 0.61603 Eigenvalues --- 0.64590 0.66835 1.26691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.88703419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.59840272D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 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A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000052 0.000004 NO Predicted change in Energy=-1.736019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748872 -1.704345 2.570903 2 9 0 -3.564809 -1.109961 1.739323 3 9 0 -6.999569 -1.094699 -1.432773 4 8 0 -0.861953 0.278036 -1.256876 5 7 0 -2.124802 2.034345 0.723213 6 7 0 1.547875 -1.024389 0.235677 7 7 0 -1.821402 2.733830 -0.390156 8 7 0 -3.503502 3.733409 0.726710 9 7 0 8.642952 0.946431 -1.673408 10 6 0 -1.552118 -0.213008 -0.137316 11 6 0 -0.886027 -1.565495 0.263582 12 6 0 -1.425634 0.802106 1.021549 13 6 0 -3.028450 -0.454672 -0.474032 14 6 0 -0.803097 -2.517129 -0.931042 15 6 0 0.477271 -1.386105 0.874167 16 6 0 -3.962271 -0.887614 0.467572 17 6 0 -3.505752 -0.250997 -1.770243 18 6 0 2.648428 -0.970110 1.060237 19 6 0 -5.297765 -1.109783 0.177588 20 6 0 -4.837604 -0.460826 -2.112638 21 6 0 -3.129589 2.640742 1.372350 22 6 0 2.400709 -1.306997 2.367866 23 6 0 -5.712844 -0.887125 -1.126546 24 6 0 3.943307 -0.567493 0.493737 25 6 0 -2.678014 3.740842 -0.344540 26 6 0 5.121873 -0.592222 1.253827 27 6 0 4.010127 -0.145506 -0.841769 28 6 0 6.330815 -0.203675 0.702327 29 6 0 5.214299 0.244687 -1.404715 30 6 0 6.383933 0.218588 -0.633768 31 6 0 7.629320 0.619782 -1.207237 32 1 0 -1.530013 -2.010467 1.028543 33 1 0 -0.367193 1.031164 1.170228 34 1 0 -1.840292 0.404092 1.947687 35 1 0 -0.145416 -2.104260 -1.697333 36 1 0 -1.793432 -2.677847 -1.364724 37 1 0 -0.405341 -3.484105 -0.612464 38 1 0 -1.056706 1.232878 -1.319168 39 1 0 -2.797736 0.074406 -2.524086 40 1 0 -5.986096 -1.444394 0.944421 41 1 0 -5.196027 -0.299730 -3.123019 42 1 0 -3.543917 2.261854 2.296362 43 1 0 3.083534 -1.339371 3.204842 44 1 0 -2.698117 4.503497 -1.110970 45 1 0 5.101912 -0.923700 2.286734 46 1 0 3.099309 -0.127555 -1.429615 47 1 0 7.236890 -0.227403 1.298240 48 1 0 5.255658 0.571105 -2.438473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433132 0.000000 3 F 8.742964 4.675468 0.000000 4 O 4.601791 4.267222 6.291715 0.000000 5 N 5.064559 3.604547 6.180821 2.932603 0.000000 6 N 2.560083 5.329898 8.709046 3.119503 4.804383 7 N 5.922125 4.727460 6.523657 2.775368 1.349415 8 N 7.145131 4.948473 6.340070 4.780377 2.188069 9 N 9.346512 12.841531 15.776964 9.537477 11.084759 10 C 3.853970 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092119 6.361970 2.389765 3.834667 12 C 3.662140 2.957578 6.378896 2.404913 1.447844 13 C 5.010137 2.369815 4.135046 2.417316 2.906059 14 C 3.915717 4.091213 6.377406 2.814708 5.019898 15 C 1.747557 4.142845 7.830072 3.017322 4.300354 16 C 5.223592 1.350839 3.588784 3.734224 3.461139 17 C 6.249767 3.613636 3.610052 2.744649 3.653373 18 C 2.535651 6.251802 9.965664 4.387442 5.650137 19 C 6.530182 2.332842 2.342995 4.864171 4.500104 20 C 7.395309 4.108404 2.353318 4.133285 4.650507 21 C 5.946324 3.793661 6.066217 4.199688 1.341154 22 C 1.711045 6.001774 10.141753 5.127967 5.860862 23 C 7.489510 3.588442 1.338851 4.990565 4.983036 24 C 3.976363 7.630044 11.123665 5.183637 6.606373 25 C 7.063527 5.353427 6.575907 4.015154 2.087647 26 C 4.700494 8.715630 12.425766 6.547301 7.726235 27 C 4.971126 8.060513 11.066331 4.908041 6.696139 28 C 6.074675 9.991001 13.529661 7.470370 8.746807 29 C 6.288426 9.422993 12.287120 6.078141 7.848143 30 C 6.761767 10.313781 13.471498 7.272871 8.805506 31 C 8.186359 11.703963 14.730740 8.498292 10.043432 32 H 2.768736 2.335918 6.067351 3.302528 4.099695 33 H 3.269633 3.890120 7.435275 2.588981 2.072530 34 H 3.396715 2.304286 6.347600 3.352949 2.058642 35 H 4.379214 4.948887 6.933154 2.526413 5.187009 36 H 4.785412 3.902711 5.441953 3.101053 5.164691 37 H 3.825386 4.598881 7.061587 3.844147 5.932442 38 H 5.198080 4.597156 6.383427 0.976490 2.440184 39 H 6.457653 4.490855 4.495907 2.322615 3.852161 40 H 6.933456 2.570281 2.607770 5.836893 5.201937 41 H 8.350779 5.192275 2.596473 4.753999 5.447369 42 H 5.850996 3.417582 6.092161 4.873804 2.130832 43 H 2.446576 6.811817 11.101185 6.171694 6.683353 44 H 7.998451 6.355017 7.067238 4.609480 3.128838 45 H 4.431604 8.685989 12.661351 7.040528 7.963669 46 H 4.900506 7.444311 10.145084 3.985717 6.049778 47 H 6.774615 10.846666 14.521963 8.507370 9.648183 48 H 7.112147 9.903566 12.408744 6.237566 8.161404 6 7 8 9 10 6 N 0.000000 7 N 5.086050 0.000000 8 N 6.956592 2.253000 0.000000 9 N 7.607158 10.693186 12.691105 0.000000 10 C 3.226053 2.969898 4.486496 10.375130 0.000000 11 C 2.493483 4.448201 5.928242 10.043065 1.560005 12 C 3.577071 2.425098 3.605136 10.424013 1.545775 13 C 4.665943 3.410358 4.382634 11.816227 1.533407 14 C 3.019367 5.376064 7.007821 10.088369 2.549511 15 C 1.297960 4.884288 6.486734 8.866183 2.552973 16 C 5.516719 4.293468 4.650965 12.916623 2.574844 17 C 5.491903 3.694708 4.702157 12.207957 2.546485 18 C 1.376248 5.983492 7.751165 6.861506 4.433048 19 C 6.846419 5.213520 5.193980 14.212592 3.864355 20 C 6.826898 4.719136 5.237684 13.560925 3.841579 21 C 6.050114 2.196917 1.323096 12.277624 3.593243 22 C 2.313746 6.462289 7.934658 7.770163 4.805995 23 C 7.388677 5.366275 5.446567 14.482744 4.329510 24 C 2.452232 6.701632 8.602732 5.392138 5.542885 25 C 6.395484 1.322853 1.352428 11.736221 4.116250 26 C 3.741238 7.872380 9.663645 4.830544 6.827974 27 C 2.827722 6.519299 8.600043 4.831875 5.607083 28 C 4.875228 8.733904 10.593159 3.508965 7.927529 29 C 4.212375 7.531683 9.628822 3.510029 6.899288 30 C 5.068370 8.585645 10.581410 2.591095 7.963268 31 C 6.462915 9.718691 11.720689 1.162525 9.281006 32 H 3.327819 4.960440 6.080944 10.933115 2.142562 33 H 2.960772 2.729210 4.163564 9.448606 2.159092 34 H 4.056010 3.300536 3.916810 11.104273 2.193421 35 H 2.787452 5.284387 7.157591 9.302833 2.826534 36 H 4.057036 5.498800 6.957201 11.052094 2.764090 37 H 3.253399 6.381016 7.967716 10.130492 3.498705 38 H 3.781090 1.923715 4.052787 9.710350 1.932044 39 H 5.263837 3.546747 4.945107 11.505365 2.707553 40 H 7.578882 6.048415 5.746331 15.052512 4.727223 41 H 7.568764 5.297086 5.826772 13.970384 4.711690 42 H 6.400950 3.226019 2.151955 12.884456 4.001874 43 H 3.357589 7.319383 8.675441 7.741405 5.824773 44 H 7.099256 2.102362 2.149127 11.899113 4.950428 45 H 4.104650 8.274995 9.908355 5.631970 7.117388 46 H 2.446315 5.786311 7.946943 5.651978 4.828365 47 H 5.842013 9.678441 11.461706 3.490786 8.905486 48 H 4.841935 7.678395 9.835723 3.492843 7.228829 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523485 2.526910 0.000000 14 C 1.529578 3.900959 3.068352 0.000000 15 C 1.504519 2.903624 3.869792 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819924 4.485905 17 C 3.567535 3.637310 1.396232 3.625459 4.913842 18 C 3.671718 4.442997 5.903101 4.274515 2.218466 19 C 4.436045 4.400112 2.450217 4.838566 5.823454 20 C 4.741484 4.802047 2.440923 4.679936 6.166445 21 C 4.894422 2.531226 3.605682 6.109158 5.428915 22 C 3.911198 4.571847 6.186971 4.755164 2.436598 23 C 5.068610 5.084092 2.796205 5.176945 6.524520 24 C 4.936745 5.565961 7.039510 5.325357 3.581655 25 C 5.633670 3.474309 4.212115 6.559077 6.142202 26 C 6.166256 6.698355 8.332598 6.601832 4.727232 27 C 5.216368 5.823867 7.054955 5.366534 4.118810 28 C 7.357300 7.827899 9.436242 7.675458 5.974249 29 C 6.578294 7.091275 8.324554 6.637849 5.503836 30 C 7.539264 8.004368 9.437783 7.695837 6.303773 31 C 8.913466 9.327000 10.736858 9.001230 7.714119 32 H 1.094479 2.814517 2.631263 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146773 2.577588 34 H 2.761541 1.089994 2.830887 4.230412 3.119031 35 H 2.164245 4.180698 3.539702 1.090966 2.741550 36 H 2.170735 4.235522 2.694644 1.093011 3.440541 37 H 2.163234 4.699213 4.009655 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778559 3.744713 39 H 3.756993 3.870883 2.129759 3.637640 4.940332 40 H 5.146738 5.084341 3.426256 5.615301 6.464012 41 H 5.625595 5.710285 3.426299 5.386971 7.024530 42 H 5.083815 2.871086 3.914116 6.384897 5.612504 43 H 4.945661 5.448421 7.188405 5.796426 3.496690 44 H 6.481182 4.457258 5.009815 7.274109 6.979346 45 H 6.352988 6.869349 8.599105 6.911022 4.857619 46 H 4.562619 5.229492 6.210441 4.602978 3.710315 47 H 8.297155 8.727873 10.419684 8.651816 6.871308 48 H 7.041765 7.527601 8.575413 6.965490 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637725 6.811950 0.000000 19 C 1.384555 2.782601 7.996283 0.000000 20 C 2.757868 1.391076 8.146605 2.424464 0.000000 21 C 3.736479 4.287138 6.820640 4.493872 4.968116 22 C 6.653910 7.288715 1.372863 8.006417 8.554770 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912100 7.791935 1.469604 9.262367 9.160184 25 C 4.871493 4.318861 7.248271 5.537533 5.044205 26 C 9.122890 9.148626 2.509623 10.487851 10.513873 27 C 8.113213 7.573746 2.480287 9.413064 8.944098 28 C 10.318454 10.142677 3.778293 11.675626 11.520579 29 C 9.433822 8.741773 3.759709 10.716424 10.101468 30 C 10.463296 9.965839 4.270439 11.784945 11.338939 31 C 11.808565 11.183249 5.698990 13.115588 12.546380 32 H 2.737036 3.851296 4.306125 3.966271 4.817526 33 H 4.135217 4.487857 3.620934 5.466217 5.743502 34 H 2.891719 4.126246 4.777510 4.168835 5.120371 35 H 4.553616 3.838197 4.086080 5.572343 4.988986 36 H 3.356502 2.997680 5.341059 4.137378 3.839471 37 H 4.534313 4.626660 4.294602 5.495216 5.570969 38 H 4.016370 2.898824 4.923691 5.070988 4.218224 39 H 3.351363 1.084183 6.602959 3.866715 2.148680 40 H 2.152501 3.865968 8.648315 1.083420 3.410579 41 H 3.841888 2.165504 8.915408 3.400080 1.084108 42 H 3.665875 4.780497 7.093570 4.351221 5.340963 43 H 7.572325 8.327949 2.219236 8.914211 9.580807 44 H 5.757947 4.867457 7.953618 6.318818 5.497749 45 H 9.245002 9.539574 2.743362 10.613030 10.879462 46 H 7.351389 6.614991 2.666937 8.605738 7.973216 47 H 11.249315 11.172310 4.654272 12.615547 12.549182 48 H 9.774619 8.825230 4.627522 11.001995 10.151108 21 22 23 24 25 21 C 0.000000 22 C 6.867306 0.000000 23 C 5.036223 8.844035 0.000000 24 C 7.816047 2.537486 9.796364 0.000000 25 C 2.088504 7.657104 5.589258 7.943951 0.000000 26 C 8.862998 3.026007 11.097038 1.402629 9.064682 27 C 7.977534 3.773731 9.755372 1.402182 7.751269 28 C 9.901458 4.408750 12.200886 2.424060 9.890103 29 C 9.114474 4.955439 10.989124 2.424701 8.696877 30 C 10.019901 5.215677 12.157197 2.801044 9.726706 31 C 11.246896 6.620590 13.427235 4.229613 10.803999 32 H 4.930577 4.211797 4.837601 5.685545 6.023356 33 H 3.203502 3.816100 6.126254 4.646909 3.869983 34 H 2.644976 4.592436 5.110266 6.042183 4.134003 35 H 6.390875 4.862532 5.727432 4.886726 6.512243 36 H 6.128970 5.779470 4.315693 6.388869 6.559178 37 H 6.991049 4.636387 5.931119 5.351733 7.578699 38 H 3.677389 5.656757 5.119682 5.614988 3.141404 39 H 4.677437 7.270715 3.372761 7.413565 4.267025 40 H 5.003108 8.507854 2.161972 9.978232 6.284226 41 H 5.755422 9.427343 2.144303 9.832601 5.512400 42 H 1.081213 6.934003 5.131921 8.204462 3.148262 43 H 7.602778 1.080661 9.815382 2.947049 8.461803 44 H 3.134151 8.477155 6.176377 8.508733 1.081417 45 H 9.016593 2.729468 11.340669 2.164275 9.445041 46 H 7.369779 4.037324 8.850020 2.145964 7.036998 47 H 10.756190 5.069346 13.191302 3.407429 10.805138 48 H 9.440240 5.897363 11.142515 3.408303 8.796303 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805128 6.137532 8.072393 7.516130 8.388236 33 H 5.724703 4.959196 6.826937 6.196929 7.035082 34 H 7.067237 6.504655 8.287780 7.812251 8.621844 35 H 6.224142 4.673034 7.163251 5.859157 7.011361 36 H 7.682974 6.353545 8.740573 7.592832 8.705913 37 H 6.511231 5.540324 7.606951 6.790575 7.733345 38 H 6.937300 5.272632 7.792663 6.348964 7.540667 39 H 8.799842 7.016092 9.685944 8.091643 9.375347 40 H 11.144905 10.237288 12.381611 11.568072 12.580692 41 H 11.211664 9.485840 12.145394 10.565219 11.855821 42 H 9.183058 8.526831 10.301948 9.719737 10.550962 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628648 8.166164 10.342491 8.990555 10.053447 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352593 3.259408 0.000000 34 H 9.983668 2.602152 1.779798 0.000000 35 H 8.252704 3.058808 4.254759 4.738207 0.000000 36 H 9.984358 2.498502 4.713480 4.524667 1.776397 37 H 9.041649 2.475763 4.854596 4.871503 1.774394 38 H 8.708356 4.031755 2.590986 3.460236 3.479935 39 H 10.524021 4.309871 4.524475 4.584991 3.530567 40 H 13.938078 4.492682 6.144220 4.648778 6.444209 41 H 13.000202 5.796701 6.597036 6.121142 5.549557 42 H 11.824248 4.890389 3.588085 2.544640 6.823662 43 H 6.630905 5.145043 4.654741 5.372539 5.919670 44 H 11.033969 6.955121 4.763839 5.186170 7.107922 45 H 4.580171 6.837144 5.914321 7.076170 6.693352 46 H 4.596625 5.569427 4.485360 6.007369 3.808842 47 H 2.673787 8.950455 7.708597 9.122270 8.185016 48 H 2.674431 8.045499 6.697077 8.343788 6.072765 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979775 4.813900 0.000000 39 H 3.150816 4.694769 2.413518 0.000000 40 H 4.942873 6.142405 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392839 7.164355 4.507446 5.345879 4.639855 43 H 6.815956 5.598568 6.650167 8.331190 9.347659 44 H 7.242551 8.325090 3.665314 4.650125 7.100200 45 H 7.997246 6.729848 7.455330 9.302937 11.181094 46 H 5.517890 4.921050 4.374407 6.001149 9.482336 47 H 9.728451 8.524118 8.818559 10.742205 13.283585 48 H 7.835707 7.199024 6.444899 8.069151 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217786 0.000000 43 H 10.472527 7.597189 0.000000 44 H 5.775716 4.165363 9.284009 0.000000 45 H 11.649134 9.214023 2.256004 10.091547 0.000000 46 H 8.468168 7.982771 4.790297 7.426865 4.295988 47 H 13.195840 11.109386 4.703400 11.264549 2.453586 48 H 10.510218 10.134585 6.341534 8.971539 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481081 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758326 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3341802181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000451 -0.000002686 -0.000001762 2 9 0.000000395 -0.000002025 -0.000000263 3 9 -0.000000254 0.000001265 0.000000372 4 8 -0.000000069 0.000001220 0.000000489 5 7 0.000000212 -0.000000870 0.000002467 6 7 -0.000000066 -0.000000269 -0.000001085 7 7 -0.000000131 0.000000627 0.000003374 8 7 0.000000088 -0.000000849 0.000004686 9 7 -0.000000462 0.000002006 -0.000000699 10 6 0.000000085 0.000000108 0.000000291 11 6 0.000000232 -0.000000411 -0.000001386 12 6 0.000000309 -0.000001318 0.000001158 13 6 0.000000050 0.000000424 0.000000217 14 6 -0.000000140 0.000000965 -0.000002436 15 6 0.000000504 -0.000000796 -0.000001704 16 6 0.000000168 -0.000000703 0.000000279 17 6 -0.000000626 0.000001800 0.000000200 18 6 0.000000250 -0.000001060 -0.000001662 19 6 -0.000000260 -0.000000427 -0.000000175 20 6 -0.000000447 0.000002046 0.000000678 21 6 -0.000000017 -0.000001442 0.000003569 22 6 0.000000551 -0.000002458 -0.000001859 23 6 -0.000000027 0.000001027 0.000000343 24 6 0.000000054 -0.000000430 -0.000001323 25 6 -0.000000200 -0.000000039 0.000004783 26 6 0.000000328 -0.000001136 -0.000001650 27 6 -0.000000172 0.000001027 -0.000000937 28 6 0.000000069 -0.000000568 -0.000001501 29 6 -0.000000270 0.000001628 -0.000000661 30 6 -0.000000117 0.000000868 -0.000001052 31 6 -0.000000247 0.000001561 -0.000000849 32 1 0.000000261 -0.000001199 -0.000001689 33 1 0.000000235 -0.000001290 0.000001282 34 1 0.000000318 -0.000002183 0.000000987 35 1 -0.000000289 0.000001780 -0.000002126 36 1 -0.000000223 0.000001359 -0.000002394 37 1 -0.000000012 0.000000628 -0.000003560 38 1 -0.000000400 0.000001381 0.000001698 39 1 -0.000000524 0.000002590 0.000000788 40 1 0.000000317 -0.000001250 -0.000000113 41 1 -0.000000608 0.000003130 0.000000928 42 1 0.000000314 -0.000002617 0.000003386 43 1 0.000000769 -0.000003345 -0.000001945 44 1 -0.000000405 0.000001035 0.000005543 45 1 0.000000525 -0.000002297 -0.000001925 46 1 -0.000000259 0.000001620 -0.000000708 47 1 0.000000295 -0.000001179 -0.000001631 48 1 -0.000000554 0.000002752 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001493 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 0.000000069 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= -7.87D-11 DEPred=-1.74D-11 R= 4.53D+00 Trust test= 4.53D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00148 0.00273 0.00366 0.00539 Eigenvalues --- 0.00566 0.00989 0.01251 0.01479 0.01516 Eigenvalues --- 0.01816 0.01919 0.01975 0.02067 0.02076 Eigenvalues --- 0.02136 0.02143 0.02161 0.02175 0.02187 Eigenvalues --- 0.02192 0.02207 0.02212 0.02224 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02309 0.02478 Eigenvalues --- 0.02521 0.02547 0.02916 0.03888 0.04455 Eigenvalues --- 0.04901 0.04969 0.05528 0.05621 0.05696 Eigenvalues --- 0.05867 0.05903 0.06583 0.06720 0.07001 Eigenvalues --- 0.07474 0.08136 0.08597 0.09362 0.12391 Eigenvalues --- 0.14631 0.14945 0.15813 0.15967 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16016 Eigenvalues --- 0.16046 0.16095 0.16147 0.17019 0.17455 Eigenvalues --- 0.17827 0.18892 0.20250 0.21978 0.22249 Eigenvalues --- 0.22773 0.22936 0.23466 0.23893 0.24188 Eigenvalues --- 0.24297 0.24718 0.24863 0.24968 0.25011 Eigenvalues --- 0.25172 0.25738 0.25889 0.26692 0.27496 Eigenvalues --- 0.28259 0.28869 0.29439 0.30402 0.31233 Eigenvalues --- 0.32656 0.33084 0.33879 0.34449 0.34509 Eigenvalues --- 0.34523 0.34575 0.34832 0.35104 0.35305 Eigenvalues --- 0.35402 0.35419 0.35460 0.35477 0.35546 Eigenvalues --- 0.35576 0.35637 0.35786 0.35994 0.36058 Eigenvalues --- 0.36375 0.41170 0.41876 0.42476 0.42853 Eigenvalues --- 0.43013 0.44747 0.45275 0.45741 0.46329 Eigenvalues --- 0.46756 0.47120 0.47606 0.47679 0.47875 Eigenvalues --- 0.48839 0.49147 0.49931 0.50358 0.52468 Eigenvalues --- 0.53403 0.54347 0.56527 0.57145 0.61574 Eigenvalues --- 0.64690 0.66824 1.26752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.53215408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42503 0.57497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.149590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704299 2.570913 2 9 0 -3.564817 -1.109983 1.739312 3 9 0 -6.999556 -1.094716 -1.432807 4 8 0 -0.861949 0.278062 -1.256856 5 7 0 -2.124829 2.034345 0.723236 6 7 0 1.547882 -1.024381 0.235678 7 7 0 -1.821421 2.733844 -0.390122 8 7 0 -3.503548 3.733394 0.726731 9 7 0 8.642972 0.946362 -1.673438 10 6 0 -1.552119 -0.212996 -0.137305 11 6 0 -0.886021 -1.565481 0.263586 12 6 0 -1.425653 0.802110 1.021569 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803086 -2.517109 -0.931042 15 6 0 0.477277 -1.386084 0.874171 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505743 -0.250983 -1.770246 18 6 0 2.648434 -0.970092 1.060237 19 6 0 -5.297762 -1.109803 0.177564 20 6 0 -4.837591 -0.460818 -2.112651 21 6 0 -3.129631 2.640725 1.372365 22 6 0 2.400712 -1.306958 2.367872 23 6 0 -5.712834 -0.887134 -1.126570 24 6 0 3.943316 -0.567492 0.493732 25 6 0 -2.678046 3.740846 -0.344508 26 6 0 5.121878 -0.592199 1.253828 27 6 0 4.010142 -0.145543 -0.841786 28 6 0 6.330823 -0.203670 0.702321 29 6 0 5.214317 0.244632 -1.404738 30 6 0 6.383947 0.218554 -0.633785 31 6 0 7.629338 0.619728 -1.207262 32 1 0 -1.530004 -2.010460 1.028546 33 1 0 -0.367215 1.031176 1.170258 34 1 0 -1.840316 0.404086 1.947701 35 1 0 -0.145411 -2.104231 -1.697333 36 1 0 -1.793421 -2.677833 -1.364721 37 1 0 -0.405321 -3.484083 -0.612470 38 1 0 -1.056709 1.232903 -1.319141 39 1 0 -2.797724 0.074434 -2.524080 40 1 0 -5.986095 -1.444426 0.944391 41 1 0 -5.196009 -0.299715 -3.123033 42 1 0 -3.543969 2.261824 2.296368 43 1 0 3.083537 -1.339322 3.204849 44 1 0 -2.698147 4.503508 -1.110931 45 1 0 5.101913 -0.923647 2.286745 46 1 0 3.099327 -0.127607 -1.429636 47 1 0 7.236895 -0.227383 1.298239 48 1 0 5.255681 0.571021 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709046 3.119504 4.804407 7 N 5.922098 4.727465 6.523660 2.775370 1.349415 8 N 7.145110 4.948472 6.340056 4.780374 2.188069 9 N 9.346513 12.841555 15.776963 9.537489 11.084822 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091204 6.377398 2.814711 5.019898 15 C 1.747558 4.142852 7.830074 3.017314 4.300357 16 C 5.223594 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251815 9.965666 4.387436 5.650155 19 C 6.530187 2.332842 2.342995 4.864172 4.500103 20 C 7.395309 4.108404 2.353318 4.133286 4.650503 21 C 5.946306 3.793659 6.066203 4.199686 1.341154 22 C 1.711045 6.001785 10.141757 5.127953 5.860858 23 C 7.489513 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630060 11.123666 5.183637 6.606406 25 C 7.063501 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715645 12.425767 6.547296 7.726256 27 C 4.971127 8.060535 11.066331 4.908054 6.696198 28 C 6.074675 9.991018 13.529661 7.470369 8.746839 29 C 6.288426 9.423015 12.287120 6.078157 7.848210 30 C 6.761768 10.313802 13.471498 7.272879 8.805559 31 C 8.186359 11.703986 14.730740 8.498303 10.043492 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269604 3.890121 7.435274 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948878 6.933137 2.526414 5.187009 36 H 4.785420 3.902694 5.441942 3.101063 5.164690 37 H 3.825405 4.598874 7.061584 3.844149 5.932442 38 H 5.198057 4.597158 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933464 2.570280 2.607771 5.836894 5.201936 41 H 8.350778 5.192275 2.596473 4.754000 5.447364 42 H 5.850983 3.417577 6.092141 4.873801 2.130833 43 H 2.446576 6.811828 11.101191 6.171678 6.683345 44 H 7.998424 6.355020 7.067237 4.609480 3.128838 45 H 4.431604 8.686001 12.661353 7.040516 7.963672 46 H 4.900508 7.444334 10.145084 3.985741 6.049851 47 H 6.774614 10.846682 14.521963 8.507366 9.648208 48 H 7.112148 9.903590 12.408744 6.237589 8.161485 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956616 2.253000 0.000000 9 N 7.607158 10.693246 12.691190 0.000000 10 C 3.226061 2.969900 4.486494 10.375148 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577094 2.425098 3.605136 10.424062 1.545775 13 C 4.665947 3.410361 4.382627 11.816239 1.533407 14 C 3.019358 5.376068 7.007816 10.088349 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516726 4.293472 4.650959 12.916638 2.574844 17 C 5.491903 3.694709 4.702144 12.207960 2.546485 18 C 1.376248 5.983501 7.751186 6.861506 4.433052 19 C 6.846424 5.213524 5.193972 14.212603 3.864356 20 C 6.826897 4.719137 5.237669 13.560923 3.841579 21 C 6.050140 2.196917 1.323096 12.277702 3.593240 22 C 2.313746 6.462276 7.934657 7.770163 4.805990 23 C 7.388678 5.366278 5.446554 14.482747 4.329510 24 C 2.452232 6.701657 8.602772 5.392138 5.542894 25 C 6.395504 1.322853 1.352428 11.736296 4.116249 26 C 3.741238 7.872391 9.663673 4.830544 6.827979 27 C 2.827722 6.519356 8.600112 4.831875 5.607102 28 C 4.875228 8.733929 10.593202 3.508965 7.927537 29 C 4.212375 7.531748 9.628904 3.510029 6.899309 30 C 5.068370 8.585693 10.581478 2.591095 7.963283 31 C 6.462915 9.718747 11.720767 1.162525 9.281023 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960803 2.729208 4.163566 9.448665 2.159093 34 H 4.056036 3.300537 3.916810 11.104325 2.193421 35 H 2.787445 5.284390 7.157586 9.302815 2.826533 36 H 4.057030 5.498807 6.957194 11.052077 2.764092 37 H 3.253381 6.381018 7.967713 10.130454 3.498705 38 H 3.781096 1.923716 4.052785 9.710378 1.932044 39 H 5.263835 3.546747 4.945094 11.505363 2.707553 40 H 7.578887 6.048420 5.746324 15.052525 4.727222 41 H 7.568761 5.297086 5.826755 13.970376 4.711690 42 H 6.400979 3.226019 2.151955 12.884538 4.001870 43 H 3.357589 7.319365 8.675437 7.741406 5.824767 44 H 7.099273 2.102362 2.149127 11.899188 4.950428 45 H 4.104651 8.274987 9.908362 5.631970 7.117386 46 H 2.446314 5.786385 7.947025 5.651978 4.828391 47 H 5.842013 9.678457 11.461741 3.490787 8.905491 48 H 4.841934 7.678480 9.835823 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819915 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443014 5.903104 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838556 5.823458 20 C 4.741486 4.802045 2.440923 4.679932 6.166445 21 C 4.894420 2.531226 3.605674 6.109153 5.428920 22 C 3.911198 4.571845 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565990 7.039516 5.325346 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166256 6.698374 8.332601 6.601828 4.727232 27 C 5.216367 5.823916 7.054967 5.366513 4.118809 28 C 7.357300 7.827927 9.436248 7.675450 5.974248 29 C 6.578293 7.091329 8.324566 6.637826 5.503836 30 C 7.539264 8.004411 9.437793 7.695821 6.303773 31 C 8.913465 9.327047 10.736869 9.001212 7.714118 32 H 1.094479 2.814514 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180701 3.539692 1.090966 2.741552 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146738 5.084340 3.426256 5.615290 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914104 6.384889 5.612512 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869354 8.599105 6.911026 4.857620 46 H 4.562618 5.229553 6.210457 4.602949 3.710315 47 H 8.297155 8.727895 10.419687 8.651811 6.871308 48 H 7.041764 7.527664 8.575428 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287125 6.820664 4.493862 4.968102 22 C 6.653915 7.288711 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791935 1.469603 9.262374 9.160182 25 C 4.871493 4.318855 7.248284 5.537532 5.044199 26 C 9.122898 9.148623 2.509623 10.487858 10.513870 27 C 8.113227 7.573750 2.480287 9.413073 8.944097 28 C 10.318464 10.142675 3.778293 11.675634 11.520576 29 C 9.433837 8.741777 3.759709 10.716435 10.101468 30 C 10.463309 9.965841 4.270440 11.784954 11.338938 31 C 11.808579 11.183251 5.698990 13.115598 12.546379 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487856 3.620955 5.466216 5.743501 34 H 2.891718 4.126244 4.777533 4.168834 5.120369 35 H 4.553604 3.838186 4.086078 5.572329 4.988972 36 H 3.356488 2.997682 5.341056 4.137363 3.839469 37 H 4.534308 4.626662 4.294591 5.495211 5.570969 38 H 4.016371 2.898825 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665863 4.780482 7.093599 4.351205 5.340944 43 H 7.572331 8.327945 2.219236 8.914219 9.580806 44 H 5.757949 4.867453 7.953628 6.318820 5.497745 45 H 9.245008 9.539570 2.743362 10.613036 10.879459 46 H 7.351405 6.614997 2.666937 8.605748 7.973218 47 H 11.249324 11.172307 4.654272 12.615554 12.549179 48 H 9.774636 8.825237 4.627522 11.002006 10.151108 21 22 23 24 25 21 C 0.000000 22 C 6.867309 0.000000 23 C 5.036210 8.844038 0.000000 24 C 7.816088 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589254 7.943982 0.000000 26 C 8.863028 3.026007 11.097040 1.402629 9.064700 27 C 7.977601 3.773732 9.755375 1.402182 7.751333 28 C 9.901502 4.408750 12.200888 2.424060 9.890135 29 C 9.114551 4.955440 10.989127 2.424702 8.696952 30 C 10.019967 5.215677 12.157200 2.801044 9.726764 31 C 11.246969 6.620591 13.427237 4.229613 10.804067 32 H 4.930573 4.211797 4.837609 5.685544 6.023354 33 H 3.203504 3.816094 6.126253 4.646945 3.869983 34 H 2.644976 4.592443 5.110264 6.042216 4.134003 35 H 6.390870 4.862538 5.727416 4.886719 6.512242 36 H 6.128961 5.779473 4.315683 6.388860 6.559180 37 H 6.991045 4.636392 5.931116 5.351712 7.578699 38 H 3.677387 5.656741 5.119683 5.614995 3.141404 39 H 4.677425 7.270707 3.372761 7.413560 4.267017 40 H 5.003100 8.507863 2.161972 9.978242 6.284226 41 H 5.755407 9.427340 2.144303 9.832596 5.512392 42 H 1.081213 6.934014 5.131902 8.204508 3.148262 43 H 7.602778 1.080661 9.815386 2.947049 8.461789 44 H 3.134150 8.477143 6.176376 8.508761 1.081417 45 H 9.016604 2.729467 11.340670 2.164276 9.445038 46 H 7.369857 4.037325 8.850024 2.145964 7.037078 47 H 10.756227 5.069345 13.191303 3.407429 10.805161 48 H 9.440332 5.897364 11.142518 3.408303 8.796399 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724725 4.959259 6.826971 6.196996 7.035135 34 H 7.067262 6.504705 8.287813 7.812305 8.621890 35 H 6.224141 4.673012 7.163245 5.859134 7.011347 36 H 7.682971 6.353527 8.740566 7.592812 8.705899 37 H 6.511220 5.540284 7.606932 6.790532 7.733313 38 H 6.937298 5.272661 7.792668 6.348997 7.540688 39 H 8.799835 7.016092 9.685938 8.091644 9.375344 40 H 11.144915 10.237299 12.381622 11.568084 12.580703 41 H 11.211657 9.485835 12.145386 10.565213 11.855814 42 H 9.183096 8.526899 10.301998 9.719815 10.551031 43 H 2.918820 4.319602 4.254083 5.319533 5.296679 44 H 9.628661 8.166227 10.342520 8.990630 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352649 3.259404 0.000000 34 H 9.983718 2.602148 1.779798 0.000000 35 H 8.252687 3.058808 4.254768 4.738209 0.000000 36 H 9.984342 2.498500 4.713485 4.524662 1.776397 37 H 9.041614 2.475764 4.854599 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479936 39 H 10.524019 4.309878 4.524474 4.584989 3.530560 40 H 13.938090 4.492686 6.144220 4.648776 6.444194 41 H 13.000195 5.796710 6.597035 6.121140 5.549543 42 H 11.824325 4.890383 3.588089 2.544640 6.823656 43 H 6.630905 5.145044 4.654730 5.372543 5.919678 44 H 11.034037 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837144 5.914325 7.076182 6.693360 46 H 4.596625 5.569425 4.485437 6.007426 3.808809 47 H 2.673788 8.950454 7.708622 9.122297 8.185015 48 H 2.674431 8.045496 6.697154 8.343850 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694773 2.413518 0.000000 40 H 4.942855 6.142399 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392825 7.164349 4.507443 5.345866 4.639840 43 H 6.815960 5.598576 6.650148 8.331181 9.347671 44 H 7.242555 8.325090 3.665314 4.650120 7.100203 45 H 7.997250 6.729851 7.455316 9.302928 11.181102 46 H 5.517866 4.921000 4.374452 6.001153 9.482347 47 H 9.728447 8.524105 8.818559 10.742198 13.283595 48 H 7.835681 7.198972 6.444946 8.069154 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472523 7.597198 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649127 9.214043 2.256001 10.091538 0.000000 46 H 8.468164 7.982848 4.790298 7.426945 4.295989 47 H 13.195832 11.109430 4.703399 11.264568 2.453585 48 H 10.510212 10.134676 6.341535 8.971638 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335470345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1622 716. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000002719 -0.000001928 2 9 0.000000381 -0.000001982 -0.000000417 3 9 -0.000000323 0.000001261 0.000000377 4 8 -0.000000249 0.000001319 0.000000546 5 7 0.000000087 -0.000000825 0.000002654 6 7 0.000000071 -0.000000177 -0.000001406 7 7 -0.000000212 0.000000260 0.000003489 8 7 -0.000000006 -0.000000826 0.000004831 9 7 -0.000000293 0.000002104 -0.000000753 10 6 -0.000000083 0.000000085 0.000000209 11 6 0.000000110 -0.000000350 -0.000001399 12 6 0.000000149 -0.000001104 0.000001257 13 6 -0.000000158 0.000000343 0.000000258 14 6 -0.000000120 0.000000930 -0.000002430 15 6 0.000000157 -0.000000984 -0.000001413 16 6 0.000000209 -0.000000646 -0.000000006 17 6 -0.000000310 0.000001738 0.000000622 18 6 0.000000311 -0.000001088 -0.000001340 19 6 0.000000124 -0.000000389 0.000000080 20 6 -0.000000404 0.000002081 0.000000569 21 6 0.000000306 -0.000001690 0.000003542 22 6 0.000000519 -0.000002486 -0.000001816 23 6 -0.000000201 0.000000988 0.000000362 24 6 0.000000122 -0.000000415 -0.000001342 25 6 -0.000000185 0.000000226 0.000004612 26 6 0.000000382 -0.000001189 -0.000001597 27 6 -0.000000127 0.000001058 -0.000001000 28 6 0.000000176 -0.000000501 -0.000001664 29 6 -0.000000097 0.000001675 -0.000000629 30 6 0.000000004 0.000000925 -0.000001088 31 6 -0.000000720 0.000001370 -0.000000647 32 1 0.000000293 -0.000001162 -0.000001735 33 1 0.000000217 -0.000001291 0.000001270 34 1 0.000000404 -0.000002160 0.000000906 35 1 -0.000000277 0.000001788 -0.000002127 36 1 -0.000000186 0.000001377 -0.000002381 37 1 -0.000000009 0.000000617 -0.000003536 38 1 -0.000000315 0.000001330 0.000001616 39 1 -0.000000537 0.000002567 0.000000754 40 1 0.000000239 -0.000001230 -0.000000183 41 1 -0.000000655 0.000003127 0.000000856 42 1 0.000000393 -0.000002576 0.000003270 43 1 0.000000714 -0.000003342 -0.000002015 44 1 -0.000000395 0.000001074 0.000005469 45 1 0.000000503 -0.000002314 -0.000001969 46 1 -0.000000322 0.000001624 -0.000000694 47 1 0.000000236 -0.000001187 -0.000001674 48 1 -0.000000570 0.000002765 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000048 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 4.46D-11 DEPred=-2.15D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00229 0.00286 0.00363 0.00504 Eigenvalues --- 0.00559 0.00986 0.01235 0.01477 0.01517 Eigenvalues --- 0.01818 0.01917 0.01967 0.02068 0.02076 Eigenvalues --- 0.02135 0.02143 0.02159 0.02176 0.02187 Eigenvalues --- 0.02193 0.02206 0.02211 0.02223 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02311 0.02476 Eigenvalues --- 0.02520 0.02550 0.02915 0.03880 0.04446 Eigenvalues --- 0.04865 0.04959 0.05524 0.05614 0.05694 Eigenvalues --- 0.05850 0.05891 0.06570 0.06717 0.06987 Eigenvalues --- 0.07477 0.08102 0.08598 0.09354 0.12138 Eigenvalues --- 0.14280 0.14606 0.15811 0.15966 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16018 Eigenvalues --- 0.16023 0.16095 0.16133 0.16958 0.17380 Eigenvalues --- 0.17824 0.18899 0.20170 0.21968 0.22225 Eigenvalues --- 0.22739 0.22836 0.23460 0.23797 0.24164 Eigenvalues --- 0.24277 0.24713 0.24843 0.24965 0.25009 Eigenvalues --- 0.25153 0.25732 0.25888 0.26638 0.27494 Eigenvalues --- 0.28177 0.28882 0.29387 0.30299 0.31148 Eigenvalues --- 0.32490 0.33051 0.33900 0.34448 0.34509 Eigenvalues --- 0.34517 0.34560 0.34835 0.35059 0.35231 Eigenvalues --- 0.35400 0.35417 0.35450 0.35467 0.35543 Eigenvalues --- 0.35571 0.35637 0.35789 0.35955 0.36030 Eigenvalues --- 0.36389 0.41186 0.41835 0.42476 0.42736 Eigenvalues --- 0.42966 0.44630 0.45246 0.45731 0.46298 Eigenvalues --- 0.46740 0.47068 0.47597 0.47682 0.47833 Eigenvalues --- 0.48797 0.49135 0.49928 0.50429 0.52446 Eigenvalues --- 0.53427 0.54237 0.56433 0.57115 0.61562 Eigenvalues --- 0.64600 0.66837 1.26516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.70632270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26916 0.73084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 -0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 -0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 -0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 -0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A82 2.09449 -0.00000 -0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 -0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 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0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 -0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 0.00000 0.00000 3.13847 D30 -0.91895 0.00000 0.00001 -0.00001 -0.00001 -0.91896 D31 1.24784 0.00000 0.00001 -0.00001 -0.00001 1.24783 D32 -2.98658 0.00000 0.00001 -0.00001 -0.00001 -2.98658 D33 -2.98953 0.00000 0.00001 -0.00001 -0.00001 -2.98954 D34 -0.82274 0.00000 0.00001 -0.00001 -0.00001 -0.82274 D35 1.22603 0.00000 0.00001 -0.00001 -0.00001 1.22603 D36 1.17757 0.00000 0.00001 -0.00001 -0.00001 1.17757 D37 -2.93882 0.00000 0.00001 -0.00001 -0.00001 -2.93882 D38 -0.89005 0.00000 0.00001 -0.00001 -0.00001 -0.89005 D39 1.16861 -0.00000 -0.00000 0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 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0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.674868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704269 2.570925 2 9 0 -3.564822 -1.109986 1.739310 3 9 0 -6.999547 -1.094732 -1.432824 4 8 0 -0.861946 0.278069 -1.256846 5 7 0 -2.124842 2.034349 0.723238 6 7 0 1.547885 -1.024376 0.235683 7 7 0 -1.821428 2.733850 -0.390117 8 7 0 -3.503571 3.733389 0.726720 9 7 0 8.642977 0.946336 -1.673453 10 6 0 -1.552120 -0.212991 -0.137298 11 6 0 -0.886018 -1.565473 0.263597 12 6 0 -1.425663 0.802116 1.021576 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803082 -2.517104 -0.931028 15 6 0 0.477279 -1.386071 0.874181 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505736 -0.250985 -1.770248 18 6 0 2.648437 -0.970082 1.060241 19 6 0 -5.297760 -1.109812 0.177555 20 6 0 -4.837582 -0.460825 -2.112658 21 6 0 -3.129654 2.640723 1.372358 22 6 0 2.400716 -1.306934 2.367879 23 6 0 -5.712828 -0.887145 -1.126581 24 6 0 3.943319 -0.567490 0.493731 25 6 0 -2.678059 3.740846 -0.344511 26 6 0 5.121890 -0.592238 1.253814 27 6 0 4.010139 -0.145510 -0.841777 28 6 0 6.330835 -0.203715 0.702303 29 6 0 5.214314 0.244658 -1.404732 30 6 0 6.383952 0.218542 -0.633793 31 6 0 7.629343 0.619709 -1.207273 32 1 0 -1.530000 -2.010452 1.028558 33 1 0 -0.367227 1.031187 1.170271 34 1 0 -1.840329 0.404092 1.947706 35 1 0 -0.145410 -2.104226 -1.697322 36 1 0 -1.793417 -2.677834 -1.364706 37 1 0 -0.405312 -3.484076 -0.612454 38 1 0 -1.056708 1.232910 -1.319132 39 1 0 -2.797716 0.074435 -2.524079 40 1 0 -5.986095 -1.444439 0.944379 41 1 0 -5.195996 -0.299723 -3.123042 42 1 0 -3.543998 2.261819 2.296356 43 1 0 3.083541 -1.339289 3.204857 44 1 0 -2.698157 4.503509 -1.110933 45 1 0 5.101930 -0.923714 2.286721 46 1 0 3.099317 -0.127546 -1.429618 47 1 0 7.236914 -0.227459 1.298210 48 1 0 5.255672 0.571071 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601765 4.267222 6.291717 0.000000 5 N 5.064530 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329915 8.709044 3.119502 4.804417 7 N 5.922088 4.727468 6.523664 2.775371 1.349415 8 N 7.145106 4.948472 6.340050 4.780372 2.188069 9 N 9.346512 12.841565 15.776959 9.537489 11.084847 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417318 2.906057 14 C 3.915732 4.091198 6.377391 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744651 3.653367 18 C 2.535651 6.251824 9.965666 4.387432 5.650165 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650501 21 C 5.946303 3.793658 6.066196 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127946 5.860861 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630069 11.123665 5.183634 6.606423 25 C 7.063493 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715661 12.425770 6.547300 7.726292 27 C 4.971126 8.060537 11.066324 4.908045 6.696196 28 C 6.074675 9.991034 13.529663 7.470374 8.746876 29 C 6.288426 9.423019 12.287113 6.078151 7.848213 30 C 6.761767 10.313812 13.471495 7.272879 8.805581 31 C 8.186359 11.703996 14.730736 8.498303 10.043515 32 H 2.768740 2.335917 6.067363 3.302529 4.099692 33 H 3.269593 3.890121 7.435274 2.588982 2.072531 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379229 4.948872 6.933126 2.526415 5.187009 36 H 4.785423 3.902684 5.441934 3.101070 5.164690 37 H 3.825411 4.598870 7.061580 3.844150 5.932442 38 H 5.198047 4.597158 6.383430 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607772 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754001 5.447362 42 H 5.850984 3.417572 6.092129 4.873799 2.130833 43 H 2.446576 6.811838 11.101196 6.171669 6.683346 44 H 7.998414 6.355023 7.067239 4.609480 3.128838 45 H 4.431603 8.686020 12.661359 7.040523 7.963720 46 H 4.900507 7.444330 10.145073 3.985722 6.049827 47 H 6.774614 10.846701 14.521967 8.507373 9.648255 48 H 7.112147 9.903590 12.408733 6.237578 8.161476 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693265 12.691223 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424082 1.545775 13 C 4.665948 3.410364 4.382622 11.816241 1.533408 14 C 3.019354 5.376070 7.007813 10.088342 2.549510 15 C 1.297959 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293476 4.650956 12.916643 2.574844 17 C 5.491901 3.694712 4.702137 12.207956 2.546485 18 C 1.376248 5.983506 7.751199 6.861505 4.433054 19 C 6.846425 5.213529 5.193968 14.212605 3.864356 20 C 6.826894 4.719140 5.237661 13.560917 3.841580 21 C 6.050153 2.196917 1.323096 12.277734 3.593237 22 C 2.313746 6.462273 7.934663 7.770162 4.805989 23 C 7.388677 5.366282 5.446548 14.482744 4.329510 24 C 2.452232 6.701667 8.602792 5.392137 5.542898 25 C 6.395512 1.322852 1.352428 11.736321 4.116249 26 C 3.741236 7.872422 9.663719 4.830544 6.827988 27 C 2.827723 6.519346 8.600109 4.831874 5.607099 28 C 4.875227 8.733960 10.593250 3.508965 7.927547 29 C 4.212376 7.531744 9.628907 3.510028 6.899308 30 C 5.068370 8.585709 10.581506 2.591095 7.963288 31 C 6.462915 9.718765 11.720798 1.162525 9.281028 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960818 2.729207 4.163567 9.448690 2.159093 34 H 4.056049 3.300537 3.916810 11.104347 2.193421 35 H 2.787442 5.284392 7.157582 9.302808 2.826531 36 H 4.057027 5.498812 6.957189 11.052070 2.764093 37 H 3.253373 6.381020 7.967710 10.130440 3.498705 38 H 3.781097 1.923717 4.052783 9.710384 1.932044 39 H 5.263831 3.546748 4.945086 11.505357 2.707554 40 H 7.578889 6.048424 5.746321 15.052529 4.727222 41 H 7.568757 5.297089 5.826746 13.970367 4.711690 42 H 6.400994 3.226019 2.151955 12.884574 4.001866 43 H 3.357589 7.319359 8.675441 7.741403 5.824766 44 H 7.099279 2.102362 2.149127 11.899212 4.950428 45 H 4.104647 8.275030 9.908424 5.631970 7.117399 46 H 2.446319 5.786353 7.946996 5.651977 4.828380 47 H 5.842011 9.678499 11.461804 3.490787 8.905504 48 H 4.841937 7.678463 9.835810 3.492842 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819909 4.485911 17 C 3.567538 3.637307 1.396233 3.625455 4.913841 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531227 3.605668 6.109149 5.428924 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566005 7.039518 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698403 8.332608 6.601813 4.727230 27 C 5.216369 5.823918 7.054962 5.366518 4.118810 28 C 7.357298 7.827956 9.436254 7.675436 5.974247 29 C 6.578294 7.091334 8.324563 6.637829 5.503837 30 C 7.539263 8.004429 9.437795 7.695814 6.303773 31 C 8.913465 9.327066 10.736871 9.001205 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084340 3.426256 5.615282 6.464019 41 H 5.625598 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871088 3.914097 6.384884 5.612518 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352984 6.869392 8.599115 6.911003 4.857617 46 H 4.562621 5.229538 6.210446 4.602966 3.710318 47 H 8.297152 8.727931 10.419697 8.651792 6.871306 48 H 7.041766 7.527661 8.575421 6.965470 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287118 6.820679 4.493857 4.968093 22 C 6.653921 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791932 1.469603 9.262377 9.160178 25 C 4.871493 4.318853 7.248292 5.537533 5.044197 26 C 9.122908 9.148625 2.509623 10.487866 10.513871 27 C 8.113225 7.573741 2.480287 9.413071 8.944088 28 C 10.318474 10.142676 3.778293 11.675642 11.520575 29 C 9.433836 8.741769 3.759709 10.716432 10.101459 30 C 10.463314 9.965837 4.270439 11.784957 11.338933 31 C 11.808584 11.183248 5.698989 13.115601 12.546373 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620969 5.466216 5.743500 34 H 2.891718 4.126244 4.777549 4.168833 5.120367 35 H 4.553596 3.838178 4.086076 5.572319 4.988963 36 H 3.356478 2.997682 5.341053 4.137352 3.839466 37 H 4.534305 4.626661 4.294584 5.495206 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665855 4.780472 7.093619 4.351195 5.340932 43 H 7.572337 8.327944 2.219235 8.914226 9.580806 44 H 5.757951 4.867452 7.953633 6.318822 5.497745 45 H 9.245021 9.539574 2.743361 10.613047 10.879462 46 H 7.351397 6.614983 2.666938 8.605740 7.973204 47 H 11.249337 11.172310 4.654271 12.615565 12.549181 48 H 9.774631 8.825225 4.627522 11.002000 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036202 8.844042 0.000000 24 C 7.816110 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943996 0.000000 26 C 8.863073 3.026007 11.097043 1.402629 9.064737 27 C 7.977602 3.773730 9.755368 1.402182 7.751324 28 C 9.901548 4.408750 12.200890 2.424060 9.890175 29 C 9.114557 4.955438 10.989121 2.424701 8.696950 30 C 10.019995 5.215676 12.157198 2.801044 9.726785 31 C 11.247000 6.620589 13.427235 4.229613 10.804091 32 H 4.930570 4.211798 4.837612 5.685543 6.023354 33 H 3.203506 3.816095 6.126253 4.646965 3.869982 34 H 2.644976 4.592453 5.110262 6.042235 4.134002 35 H 6.390867 4.862539 5.727406 4.886714 6.512240 36 H 6.128955 5.779473 4.315675 6.388856 6.559180 37 H 6.991042 4.636391 5.931113 5.351702 7.578698 38 H 3.677385 5.656734 5.119684 5.614996 3.141403 39 H 4.677417 7.270703 3.372761 7.413555 4.267014 40 H 5.003096 8.507871 2.161973 9.978246 6.284228 41 H 5.755398 9.427339 2.144303 9.832590 5.512390 42 H 1.081213 6.934028 5.131890 8.204534 3.148262 43 H 7.602785 1.080661 9.815391 2.947048 8.461786 44 H 3.134150 8.477140 6.176377 8.508772 1.081417 45 H 9.016665 2.729469 11.340677 2.164275 9.445090 46 H 7.369835 4.037324 8.850013 2.145964 7.037044 47 H 10.756286 5.069346 13.191308 3.407429 10.805215 48 H 9.440324 5.897362 11.142508 3.408302 8.796381 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388233 33 H 5.724761 4.959262 6.827006 6.197004 7.035158 34 H 7.067295 6.504710 8.287846 7.812314 8.621912 35 H 6.224127 4.673019 7.163232 5.859138 7.011341 36 H 7.682957 6.353532 8.740553 7.592816 8.705894 37 H 6.511194 5.540290 7.606907 6.790534 7.733300 38 H 6.937311 5.272650 7.792681 6.348990 7.540693 39 H 8.799834 7.016081 9.685936 8.091633 9.375338 40 H 11.144924 10.237298 12.381631 11.568083 12.580708 41 H 11.211655 9.485824 12.145383 10.565201 11.855806 42 H 9.183145 8.526905 10.302049 9.719826 10.551064 43 H 2.918822 4.319599 4.254083 5.319529 5.296677 44 H 9.628697 8.166215 10.342557 8.990624 10.053523 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352673 3.259400 0.000000 34 H 9.983740 2.602145 1.779799 0.000000 35 H 8.252681 3.058808 4.254774 4.738210 0.000000 36 H 9.984336 2.498500 4.713487 4.524659 1.776397 37 H 9.041600 2.475765 4.854601 4.871503 1.774394 38 H 8.708387 4.031755 2.590985 3.460235 3.479937 39 H 10.524013 4.309883 4.524474 4.584989 3.530554 40 H 13.938094 4.492688 6.144220 4.648775 6.444184 41 H 13.000186 5.796715 6.597035 6.121139 5.549534 42 H 11.824360 4.890378 3.588092 2.544641 6.823651 43 H 6.630903 5.145046 4.654728 5.372551 5.919680 44 H 11.034058 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837139 5.914370 7.076225 6.693338 46 H 4.596624 5.569429 4.485422 6.007417 3.808830 47 H 2.673788 8.950450 7.708665 9.122337 8.184997 48 H 2.674430 8.045498 6.697153 8.343850 6.072745 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150833 4.694774 2.413518 0.000000 40 H 4.942842 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276448 4.768308 2.500100 4.298667 42 H 6.392815 7.164345 4.507441 5.345857 4.639831 43 H 6.815961 5.598577 6.650138 8.331176 9.347680 44 H 7.242558 8.325091 3.665314 4.650117 7.100206 45 H 7.997228 6.729813 7.455335 9.302929 11.181115 46 H 5.517883 4.921024 4.374425 6.001136 9.482341 47 H 9.728429 8.524072 8.818578 10.742198 13.283607 48 H 7.835691 7.198984 6.444931 8.069140 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217754 0.000000 43 H 10.472523 7.597212 0.000000 44 H 5.775709 4.165362 9.283984 0.000000 45 H 11.649128 9.214108 2.256007 10.091589 0.000000 46 H 8.468149 7.982831 4.790295 7.426907 4.295989 47 H 13.195830 11.109495 4.703400 11.264620 2.453586 48 H 10.510197 10.134674 6.341531 8.971615 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333492366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2293 2159. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000588 -0.000002804 -0.000001895 2 9 0.000000411 -0.000001992 -0.000000344 3 9 -0.000000186 0.000001274 0.000000432 4 8 -0.000000370 0.000001294 0.000000613 5 7 0.000000167 -0.000000923 0.000002772 6 7 0.000000106 -0.000000245 -0.000001323 7 7 -0.000000209 0.000000299 0.000003269 8 7 0.000000028 -0.000000968 0.000004801 9 7 -0.000000302 0.000002098 -0.000000744 10 6 0.000000022 0.000000037 0.000000105 11 6 0.000000064 -0.000000302 -0.000001339 12 6 0.000000166 -0.000001157 0.000001298 13 6 -0.000000036 0.000000417 0.000000237 14 6 -0.000000069 0.000000923 -0.000002416 15 6 0.000000258 -0.000000959 -0.000001514 16 6 0.000000029 -0.000000688 -0.000000016 17 6 -0.000000377 0.000001734 0.000000563 18 6 0.000000170 -0.000001052 -0.000001603 19 6 0.000000173 -0.000000381 0.000000069 20 6 -0.000000426 0.000002064 0.000000670 21 6 0.000000102 -0.000001513 0.000003639 22 6 0.000000583 -0.000002453 -0.000001758 23 6 -0.000000291 0.000000992 0.000000251 24 6 0.000000145 -0.000000402 -0.000001324 25 6 -0.000000190 0.000000332 0.000004703 26 6 0.000000284 -0.000001213 -0.000001575 27 6 -0.000000171 0.000001016 -0.000000933 28 6 0.000000217 -0.000000529 -0.000001457 29 6 -0.000000278 0.000001648 -0.000000766 30 6 -0.000000095 0.000000894 -0.000001054 31 6 -0.000000432 0.000001460 -0.000000782 32 1 0.000000277 -0.000001144 -0.000001753 33 1 0.000000207 -0.000001268 0.000001266 34 1 0.000000403 -0.000002177 0.000000930 35 1 -0.000000282 0.000001788 -0.000002121 36 1 -0.000000194 0.000001380 -0.000002381 37 1 -0.000000016 0.000000630 -0.000003530 38 1 -0.000000299 0.000001357 0.000001601 39 1 -0.000000517 0.000002574 0.000000769 40 1 0.000000230 -0.000001232 -0.000000209 41 1 -0.000000646 0.000003133 0.000000869 42 1 0.000000450 -0.000002611 0.000003213 43 1 0.000000728 -0.000003320 -0.000001956 44 1 -0.000000367 0.000001064 0.000005446 45 1 0.000000506 -0.000002271 -0.000001981 46 1 -0.000000293 0.000001594 -0.000000674 47 1 0.000000265 -0.000001148 -0.000001679 48 1 -0.000000532 0.000002748 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005446 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000026 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -4.09D-12 DEPred=-6.67D-12 R= 6.13D-01 Trust test= 6.13D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00197 0.00271 0.00360 0.00538 Eigenvalues --- 0.00568 0.00989 0.01246 0.01489 0.01516 Eigenvalues --- 0.01815 0.01917 0.01969 0.02067 0.02077 Eigenvalues --- 0.02136 0.02143 0.02165 0.02176 0.02188 Eigenvalues --- 0.02192 0.02206 0.02211 0.02226 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02308 0.02479 Eigenvalues --- 0.02520 0.02555 0.02916 0.03881 0.04344 Eigenvalues --- 0.04894 0.04972 0.05529 0.05621 0.05694 Eigenvalues --- 0.05837 0.05901 0.06584 0.06714 0.06994 Eigenvalues --- 0.07456 0.08169 0.08587 0.09358 0.12392 Eigenvalues --- 0.14650 0.14817 0.15808 0.15965 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16032 0.16096 0.16137 0.17001 0.17402 Eigenvalues --- 0.17862 0.18909 0.20127 0.21969 0.22211 Eigenvalues --- 0.22761 0.22941 0.23438 0.23927 0.24138 Eigenvalues --- 0.24271 0.24715 0.24851 0.24957 0.25009 Eigenvalues --- 0.25165 0.25736 0.25888 0.26696 0.27438 Eigenvalues --- 0.28282 0.28939 0.29420 0.30363 0.31148 Eigenvalues --- 0.32619 0.33058 0.33602 0.34447 0.34502 Eigenvalues --- 0.34523 0.34566 0.34825 0.35089 0.35274 Eigenvalues --- 0.35404 0.35415 0.35455 0.35476 0.35544 Eigenvalues --- 0.35573 0.35636 0.35796 0.35986 0.36047 Eigenvalues --- 0.36305 0.41271 0.41934 0.42465 0.42819 Eigenvalues --- 0.42978 0.44736 0.45273 0.45713 0.46261 Eigenvalues --- 0.46720 0.46909 0.47590 0.47681 0.47868 Eigenvalues --- 0.48818 0.49145 0.49796 0.50347 0.52457 Eigenvalues --- 0.53446 0.54277 0.56510 0.57074 0.61248 Eigenvalues --- 0.64695 0.66771 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.15806018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68504 0.31496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 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 0.000023 0.000004 NO Predicted change in Energy=-2.322956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704312 2.570912 2 9 0 -3.564815 -1.109973 1.739317 3 9 0 -6.999559 -1.094713 -1.432796 4 8 0 -0.861950 0.278051 -1.256863 5 7 0 -2.124820 2.034346 0.723224 6 7 0 1.547879 -1.024383 0.235680 7 7 0 -1.821414 2.733838 -0.390138 8 7 0 -3.503531 3.733402 0.726717 9 7 0 8.642963 0.946390 -1.673428 10 6 0 -1.552118 -0.213001 -0.137308 11 6 0 -0.886023 -1.565486 0.263588 12 6 0 -1.425647 0.802110 1.021561 13 6 0 -3.028449 -0.454670 -0.474033 14 6 0 -0.803090 -2.517118 -0.931036 15 6 0 0.477275 -1.386090 0.874172 16 6 0 -3.962272 -0.887621 0.467564 17 6 0 -3.505745 -0.250991 -1.770246 18 6 0 2.648432 -0.970098 1.060238 19 6 0 -5.297763 -1.109796 0.177573 20 6 0 -4.837594 -0.460825 -2.112647 21 6 0 -3.129616 2.640734 1.372355 22 6 0 2.400712 -1.306970 2.367871 23 6 0 -5.712837 -0.887133 -1.126562 24 6 0 3.943312 -0.567492 0.493734 25 6 0 -2.678034 3.740844 -0.344526 26 6 0 5.121880 -0.592225 1.253822 27 6 0 4.010133 -0.145511 -0.841774 28 6 0 6.330823 -0.203689 0.702317 29 6 0 5.214306 0.244671 -1.404724 30 6 0 6.383941 0.218568 -0.633779 31 6 0 7.629330 0.619750 -1.207253 32 1 0 -1.530007 -2.010461 1.028549 33 1 0 -0.367208 1.031173 1.170248 34 1 0 -1.840309 0.404091 1.947695 35 1 0 -0.145414 -2.104245 -1.697329 36 1 0 -1.793426 -2.677841 -1.364716 37 1 0 -0.405328 -3.484092 -0.612461 38 1 0 -1.056707 1.232892 -1.319152 39 1 0 -2.797727 0.074419 -2.524083 40 1 0 -5.986096 -1.444414 0.944402 41 1 0 -5.196013 -0.299726 -3.123029 42 1 0 -3.543951 2.261840 2.296362 43 1 0 3.083537 -1.339335 3.204848 44 1 0 -2.698135 4.503502 -1.110952 45 1 0 5.101919 -0.923700 2.286730 46 1 0 3.099314 -0.127557 -1.429618 47 1 0 7.236899 -0.227422 1.298229 48 1 0 5.255665 0.571085 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601779 4.267222 6.291716 0.000000 5 N 5.064546 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329906 8.709045 3.119502 4.804398 7 N 5.922109 4.727463 6.523659 2.775369 1.349415 8 N 7.145119 4.948473 6.340063 4.780375 2.188069 9 N 9.346512 12.841546 15.776961 9.537482 11.084797 10 C 3.853963 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662128 2.957579 6.378895 2.404913 1.447845 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915723 4.091206 6.377400 2.814710 5.019898 15 C 1.747557 4.142850 7.830074 3.017316 4.300357 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251812 9.965665 4.387437 5.650149 19 C 6.530187 2.332842 2.342995 4.864171 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946314 3.793661 6.066210 4.199687 1.341154 22 C 1.711045 6.001784 10.141757 5.127957 5.860861 23 C 7.489513 3.588442 1.338851 4.990565 4.983034 24 C 3.976363 7.630055 11.123665 5.183635 6.606395 25 C 7.063511 5.353429 6.575905 4.015153 2.087647 26 C 4.700494 8.715644 12.425768 6.547300 7.726258 27 C 4.971126 8.060525 11.066328 4.908043 6.696166 28 C 6.074675 9.991015 13.529661 7.470371 8.746836 29 C 6.288426 9.423005 12.287117 6.078146 7.848176 30 C 6.761767 10.313795 13.471496 7.272874 8.805539 31 C 8.186359 11.703978 14.730738 8.498296 10.043468 32 H 2.768738 2.335918 6.067357 3.302528 4.099694 33 H 3.269615 3.890120 7.435275 2.588982 2.072531 34 H 3.396709 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948881 6.933141 2.526414 5.187009 36 H 4.785417 3.902699 5.441944 3.101061 5.164690 37 H 3.825397 4.598876 7.061584 3.844148 5.932442 38 H 5.198066 4.597157 6.383428 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852158 40 H 6.933463 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.753999 5.447365 42 H 5.850990 3.417580 6.092150 4.873803 2.130833 43 H 2.446576 6.811827 11.101190 6.171683 6.683350 44 H 7.998434 6.355020 7.067238 4.609480 3.128838 45 H 4.431604 8.686003 12.661354 7.040524 7.963689 46 H 4.900507 7.444321 10.145080 3.985721 6.049804 47 H 6.774614 10.846681 14.521964 8.507370 9.648212 48 H 7.112147 9.903578 12.408740 6.237572 8.161439 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956607 2.253000 0.000000 9 N 7.607158 10.693221 12.691156 0.000000 10 C 3.226058 2.969899 4.486495 10.375140 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577086 2.425098 3.605136 10.424044 1.545775 13 C 4.665945 3.410360 4.382630 11.816233 1.533407 14 C 3.019361 5.376066 7.007818 10.088357 2.549511 15 C 1.297960 4.884287 6.486737 8.866182 2.552972 16 C 5.516724 4.293471 4.650963 12.916632 2.574844 17 C 5.491902 3.694709 4.702150 12.207956 2.546485 18 C 1.376248 5.983498 7.751179 6.861506 4.433050 19 C 6.846422 5.213523 5.193976 14.212598 3.864356 20 C 6.826896 4.719136 5.237676 13.560921 3.841579 21 C 6.050131 2.196917 1.323096 12.277671 3.593241 22 C 2.313746 6.462282 7.934659 7.770162 4.805992 23 C 7.388677 5.366277 5.446561 14.482744 4.329510 24 C 2.452232 6.701647 8.602758 5.392137 5.542891 25 C 6.395496 1.322852 1.352428 11.736265 4.116249 26 C 3.741237 7.872397 9.663674 4.830544 6.827980 27 C 2.827723 6.519322 8.600074 4.831874 5.607091 28 C 4.875227 8.733928 10.593196 3.508965 7.927536 29 C 4.212376 7.531712 9.628861 3.510028 6.899298 30 C 5.068370 8.585674 10.581451 2.591095 7.963277 31 C 6.462915 9.718724 11.720736 1.162525 9.281015 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960792 2.729210 4.163565 9.448643 2.159093 34 H 4.056028 3.300537 3.916810 11.104306 2.193421 35 H 2.787448 5.284389 7.157588 9.302822 2.826533 36 H 4.057032 5.498805 6.957197 11.052084 2.764091 37 H 3.253388 6.381017 7.967714 10.130469 3.498705 38 H 3.781093 1.923715 4.052786 9.710365 1.932044 39 H 5.263834 3.546746 4.945099 11.505361 2.707553 40 H 7.578885 6.048418 5.746328 15.052519 4.727223 41 H 7.568761 5.297086 5.826762 13.970376 4.711690 42 H 6.400970 3.226019 2.151955 12.884506 4.001872 43 H 3.357589 7.319372 8.675440 7.741404 5.824770 44 H 7.099266 2.102362 2.149127 11.899156 4.950428 45 H 4.104649 8.275007 9.908380 5.631970 7.117392 46 H 2.446316 5.786334 7.946970 5.651977 4.828373 47 H 5.842012 9.678465 11.461744 3.490786 8.905493 48 H 4.841936 7.678429 9.835764 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819917 4.485908 17 C 3.567537 3.637309 1.396233 3.625458 4.913842 18 C 3.671718 4.443009 5.903103 4.274512 2.218466 19 C 4.436045 4.400112 2.450218 4.838559 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166444 21 C 4.894421 2.531226 3.605678 6.109155 5.428919 22 C 3.911198 4.571848 6.186971 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565980 7.039514 5.325350 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166255 6.698375 8.332602 6.601825 4.727231 27 C 5.216368 5.823891 7.054959 5.366526 4.118810 28 C 7.357299 7.827923 9.436247 7.675449 5.974248 29 C 6.578294 7.091303 8.324558 6.637840 5.503837 30 C 7.539264 8.004395 9.437788 7.695827 6.303773 31 C 8.913465 9.327029 10.736863 9.001219 7.714118 32 H 1.094479 2.814515 2.631266 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119038 35 H 2.164246 4.180700 3.539695 1.090966 2.741551 36 H 2.170735 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744708 39 H 3.756994 3.870882 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083815 2.871087 3.914110 6.384893 5.612511 43 H 4.945661 5.448419 7.188405 5.796429 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979344 45 H 6.352987 6.869366 8.599109 6.911016 4.857618 46 H 4.562620 5.229515 6.210444 4.602972 3.710316 47 H 8.297154 8.727897 10.419689 8.651807 6.871307 48 H 7.041765 7.527630 8.575417 6.965480 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811948 0.000000 19 C 1.384556 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736476 4.287131 6.820657 4.493867 4.968108 22 C 6.653915 7.288713 1.372863 8.006423 8.554769 23 C 2.367640 2.385427 8.642904 1.386590 1.385696 24 C 7.912106 7.791934 1.469603 9.262372 9.160181 25 C 4.871493 4.318857 7.248280 5.537533 5.044202 26 C 9.122898 9.148625 2.509623 10.487857 10.513872 27 C 8.113219 7.573744 2.480287 9.413067 8.944094 28 C 10.318463 10.142676 3.778293 11.675633 11.520577 29 C 9.433829 8.741772 3.759709 10.716429 10.101464 30 C 10.463304 9.965838 4.270439 11.784950 11.338936 31 C 11.808573 11.183248 5.698989 13.115594 12.546377 32 H 2.737039 3.851302 4.306125 3.966276 4.817532 33 H 4.135216 4.487857 3.620949 5.466216 5.743501 34 H 2.891718 4.126245 4.777528 4.168834 5.120369 35 H 4.553607 3.838188 4.086078 5.572332 4.988975 36 H 3.356491 2.997681 5.341057 4.137366 3.839469 37 H 4.534309 4.626661 4.294594 5.495212 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218224 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665869 4.780489 7.093591 4.351213 5.340952 43 H 7.572330 8.327946 2.219235 8.914218 9.580807 44 H 5.757949 4.867454 7.953624 6.318820 5.497747 45 H 9.245010 9.539574 2.743362 10.613037 10.879462 46 H 7.351394 6.614988 2.666937 8.605740 7.973212 47 H 11.249324 11.172309 4.654271 12.615554 12.549181 48 H 9.774625 8.825229 4.627522 11.001998 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036216 8.844038 0.000000 24 C 7.816074 2.537486 9.796364 0.000000 25 C 2.088504 7.657100 5.589256 7.943970 0.000000 26 C 8.863028 3.026007 11.097040 1.402629 9.064704 27 C 7.977565 3.773731 9.755371 1.402182 7.751295 28 C 9.901495 4.408750 12.200887 2.424060 9.890132 29 C 9.114512 4.955439 10.989123 2.424701 8.696911 30 C 10.019942 5.215677 12.157198 2.801044 9.726740 31 C 11.246941 6.620589 13.427234 4.229613 10.804039 32 H 4.930575 4.211797 4.837607 5.685544 6.023355 33 H 3.203503 3.816097 6.126254 4.646933 3.869983 34 H 2.644976 4.592444 5.110264 6.042206 4.134003 35 H 6.390872 4.862536 5.727420 4.886722 6.512242 36 H 6.128965 5.779471 4.315685 6.388863 6.559179 37 H 6.991047 4.636389 5.931117 5.351720 7.578699 38 H 3.677388 5.656747 5.119682 5.614992 3.141404 39 H 4.677430 7.270709 3.372761 7.413560 4.267020 40 H 5.003104 8.507862 2.161972 9.978239 6.284227 41 H 5.755413 9.427341 2.144303 9.832596 5.512396 42 H 1.081213 6.934013 5.131911 8.204493 3.148262 43 H 7.602780 1.080661 9.815386 2.947049 8.461795 44 H 3.134150 8.477148 6.176377 8.508750 1.081417 45 H 9.016620 2.729468 11.340672 2.164275 9.445059 46 H 7.369807 4.037324 8.850017 2.145964 7.037023 47 H 10.756229 5.069346 13.191304 3.407429 10.805168 48 H 9.440280 5.897363 11.142512 3.408302 8.796340 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072392 7.516129 8.388235 33 H 5.724727 4.959227 6.826967 6.196964 7.035116 34 H 7.067262 6.504681 8.287809 7.812281 8.621875 35 H 6.224137 4.673027 7.163244 5.859148 7.011353 36 H 7.682967 6.353539 8.740565 7.592824 8.705905 37 H 6.511216 5.540308 7.606933 6.790556 7.733326 38 H 6.937304 5.272642 7.792670 6.348977 7.540679 39 H 8.799838 7.016087 9.685940 8.091639 9.375343 40 H 11.144914 10.237293 12.381620 11.568077 12.580699 41 H 11.211659 9.485833 12.145388 10.565211 11.855814 42 H 9.183094 8.526865 10.301989 9.719777 10.551006 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628667 8.166189 10.342518 8.990588 10.053480 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352628 3.259404 0.000000 34 H 9.983700 2.602149 1.779799 0.000000 35 H 8.252694 3.058808 4.254766 4.738209 0.000000 36 H 9.984349 2.498501 4.713483 4.524663 1.776397 37 H 9.041628 2.475764 4.854598 4.871503 1.774394 38 H 8.708370 4.031755 2.590986 3.460236 3.479936 39 H 10.524017 4.309876 4.524475 4.584990 3.530561 40 H 13.938085 4.492685 6.144220 4.648776 6.444198 41 H 13.000194 5.796708 6.597035 6.121140 5.549546 42 H 11.824296 4.890386 3.588087 2.544640 6.823658 43 H 6.630904 5.145044 4.654735 5.372544 5.919675 44 H 11.034008 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914340 7.076193 6.693348 46 H 4.596624 5.569428 4.485391 6.007393 3.808835 47 H 2.673788 8.950453 7.708625 9.122298 8.185009 48 H 2.674430 8.045498 6.697113 8.343818 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813901 0.000000 39 H 3.150824 4.694771 2.413517 0.000000 40 H 4.942859 6.142400 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392830 7.164352 4.507444 5.345871 4.639847 43 H 6.815958 5.598573 6.650154 8.331183 9.347669 44 H 7.242554 8.325090 3.665314 4.650122 7.100203 45 H 7.997240 6.729836 7.455330 9.302933 11.181103 46 H 5.517886 4.921036 4.374418 6.001144 9.482339 47 H 9.728443 8.524100 8.818566 10.742201 13.283594 48 H 7.835699 7.199005 6.444916 8.069146 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217775 0.000000 43 H 10.472525 7.597198 0.000000 44 H 5.775712 4.165362 9.283998 0.000000 45 H 11.649131 9.214056 2.256005 10.091561 0.000000 46 H 8.468160 7.982801 4.790296 7.426888 4.295989 47 H 13.195835 11.109430 4.703400 11.264577 2.453585 48 H 10.510209 10.134627 6.341533 8.971576 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337894679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2724 1896. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000628 -0.000002690 -0.000001857 2 9 0.000000387 -0.000002009 -0.000000361 3 9 -0.000000311 0.000001255 0.000000369 4 8 -0.000000222 0.000001304 0.000000581 5 7 0.000000086 -0.000000802 0.000002662 6 7 0.000000084 -0.000000241 -0.000001363 7 7 -0.000000147 0.000000312 0.000003553 8 7 -0.000000053 -0.000000883 0.000004822 9 7 -0.000000442 0.000002026 -0.000000697 10 6 -0.000000086 0.000000100 0.000000199 11 6 0.000000121 -0.000000372 -0.000001407 12 6 0.000000195 -0.000001132 0.000001228 13 6 -0.000000138 0.000000349 0.000000266 14 6 -0.000000136 0.000000939 -0.000002421 15 6 0.000000196 -0.000000919 -0.000001474 16 6 0.000000202 -0.000000624 -0.000000067 17 6 -0.000000329 0.000001753 0.000000603 18 6 0.000000339 -0.000001071 -0.000001412 19 6 0.000000064 -0.000000408 0.000000023 20 6 -0.000000416 0.000002080 0.000000585 21 6 0.000000264 -0.000001707 0.000003518 22 6 0.000000506 -0.000002463 -0.000001837 23 6 -0.000000170 0.000000974 0.000000408 24 6 0.000000107 -0.000000414 -0.000001337 25 6 -0.000000173 0.000000240 0.000004592 26 6 0.000000254 -0.000001190 -0.000001611 27 6 -0.000000203 0.000001013 -0.000000885 28 6 0.000000115 -0.000000617 -0.000001314 29 6 -0.000000440 0.000001656 -0.000000811 30 6 -0.000000207 0.000000835 -0.000000979 31 6 0.000000015 0.000001628 -0.000000975 32 1 0.000000301 -0.000001173 -0.000001730 33 1 0.000000212 -0.000001297 0.000001274 34 1 0.000000402 -0.000002153 0.000000908 35 1 -0.000000279 0.000001784 -0.000002133 36 1 -0.000000182 0.000001370 -0.000002382 37 1 -0.000000005 0.000000619 -0.000003546 38 1 -0.000000326 0.000001336 0.000001633 39 1 -0.000000550 0.000002586 0.000000763 40 1 0.000000259 -0.000001244 -0.000000179 41 1 -0.000000653 0.000003138 0.000000859 42 1 0.000000387 -0.000002583 0.000003250 43 1 0.000000707 -0.000003332 -0.000002008 44 1 -0.000000394 0.000001091 0.000005474 45 1 0.000000524 -0.000002288 -0.000001979 46 1 -0.000000284 0.000001623 -0.000000704 47 1 0.000000316 -0.000001172 -0.000001663 48 1 -0.000000522 0.000002769 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000039 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= -4.41D-11 DEPred=-2.32D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00163 0.00272 0.00367 0.00528 Eigenvalues --- 0.00568 0.00989 0.01243 0.01480 0.01518 Eigenvalues --- 0.01816 0.01918 0.01974 0.02068 0.02076 Eigenvalues --- 0.02136 0.02143 0.02162 0.02176 0.02187 Eigenvalues --- 0.02192 0.02207 0.02212 0.02224 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02309 0.02481 Eigenvalues --- 0.02521 0.02551 0.02913 0.03893 0.04443 Eigenvalues --- 0.04897 0.04963 0.05528 0.05619 0.05697 Eigenvalues --- 0.05857 0.05894 0.06560 0.06707 0.07004 Eigenvalues --- 0.07451 0.08153 0.08600 0.09364 0.12410 Eigenvalues --- 0.14585 0.15125 0.15819 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16016 Eigenvalues --- 0.16035 0.16093 0.16140 0.16978 0.17502 Eigenvalues --- 0.17838 0.18909 0.20286 0.21969 0.22282 Eigenvalues --- 0.22763 0.23015 0.23449 0.23882 0.24170 Eigenvalues --- 0.24310 0.24718 0.24851 0.24973 0.25010 Eigenvalues --- 0.25189 0.25762 0.25885 0.26744 0.27494 Eigenvalues --- 0.28288 0.28906 0.29441 0.30489 0.31213 Eigenvalues --- 0.32703 0.33048 0.33947 0.34447 0.34512 Eigenvalues --- 0.34549 0.34563 0.34829 0.35073 0.35274 Eigenvalues --- 0.35404 0.35417 0.35460 0.35477 0.35552 Eigenvalues --- 0.35584 0.35641 0.35798 0.35980 0.36042 Eigenvalues --- 0.36392 0.41234 0.41931 0.42473 0.42832 Eigenvalues --- 0.42996 0.44817 0.45285 0.45729 0.46370 Eigenvalues --- 0.46754 0.47025 0.47602 0.47679 0.47878 Eigenvalues --- 0.48800 0.49165 0.49918 0.50490 0.52438 Eigenvalues --- 0.53534 0.54298 0.56556 0.57135 0.61437 Eigenvalues --- 0.64609 0.66837 1.26701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.11817882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.73746097D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 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0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 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-0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.105499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748881 -1.704203 2.570946 2 9 0 -3.564834 -1.110002 1.739300 3 9 0 -6.999526 -1.094766 -1.432870 4 8 0 -0.861941 0.278098 -1.256820 5 7 0 -2.124874 2.034355 0.723259 6 7 0 1.547892 -1.024366 0.235689 7 7 0 -1.821451 2.733868 -0.390084 8 7 0 -3.503632 3.733373 0.726728 9 7 0 8.642998 0.946256 -1.673492 10 6 0 -1.552122 -0.212974 -0.137282 11 6 0 -0.886012 -1.565453 0.263611 12 6 0 -1.425686 0.802128 1.021598 13 6 0 -3.028442 -0.454664 -0.474033 14 6 0 -0.803068 -2.517082 -0.931015 15 6 0 0.477285 -1.386042 0.874193 16 6 0 -3.962273 -0.887642 0.467543 17 6 0 -3.505722 -0.250976 -1.770252 18 6 0 2.648445 -0.970059 1.060246 19 6 0 -5.297756 -1.109838 0.177527 20 6 0 -4.837561 -0.460829 -2.112677 21 6 0 -3.129710 2.640707 1.372364 22 6 0 2.400722 -1.306880 2.367891 23 6 0 -5.712813 -0.887167 -1.126612 24 6 0 3.943330 -0.567489 0.493727 25 6 0 -2.678098 3.740851 -0.344487 26 6 0 5.121906 -0.592259 1.253800 27 6 0 4.010146 -0.145508 -0.841782 28 6 0 6.330854 -0.203757 0.702281 29 6 0 5.214324 0.244640 -1.404745 30 6 0 6.383968 0.218501 -0.633815 31 6 0 7.629361 0.619646 -1.207305 32 1 0 -1.529991 -2.010437 1.028572 33 1 0 -0.367254 1.031209 1.170304 34 1 0 -1.840356 0.404095 1.947722 35 1 0 -0.145404 -2.104196 -1.697311 36 1 0 -1.793403 -2.677824 -1.364689 37 1 0 -0.405286 -3.484049 -0.612443 38 1 0 -1.056710 1.232937 -1.319103 39 1 0 -2.797697 0.074456 -2.524073 40 1 0 -5.986095 -1.444478 0.944341 41 1 0 -5.195967 -0.299724 -3.123063 42 1 0 -3.544066 2.261789 2.296351 43 1 0 3.083546 -1.339216 3.204871 44 1 0 -2.698194 4.503520 -1.110903 45 1 0 5.101947 -0.923741 2.286706 46 1 0 3.099320 -0.127526 -1.429615 47 1 0 7.236937 -0.227520 1.298181 48 1 0 5.255680 0.571055 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433153 0.000000 3 F 8.742984 4.675468 0.000000 4 O 4.601746 4.267222 6.291717 0.000000 5 N 5.064507 3.604553 6.180819 2.932601 0.000000 6 N 2.560083 5.329930 8.709042 3.119502 4.804447 7 N 5.922059 4.727473 6.523673 2.775373 1.349414 8 N 7.145085 4.948467 6.340037 4.780367 2.188069 9 N 9.346512 12.841593 15.776953 9.537501 11.084920 10 C 3.853943 2.894344 5.668361 1.403876 2.473674 11 C 2.831240 3.092116 6.361969 2.389765 3.834667 12 C 3.662092 2.957582 6.378896 2.404912 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906055 14 C 3.915744 4.091186 6.377376 2.814720 5.019897 15 C 1.747559 4.142865 7.830076 3.017301 4.300363 16 C 5.223605 1.350839 3.588785 3.734225 3.461140 17 C 6.249761 3.613637 3.610052 2.744651 3.653365 18 C 2.535651 6.251843 9.965667 4.387426 5.650190 19 C 6.530202 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133287 4.650500 21 C 5.946285 3.793651 6.066183 4.199679 1.341154 22 C 1.711045 6.001812 10.141767 5.127929 5.860860 23 C 7.489524 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630091 11.123663 5.183634 6.606465 25 C 7.063466 5.353433 6.575904 4.015151 2.087647 26 C 4.700494 8.715688 12.425772 6.547302 7.726344 27 C 4.971126 8.060555 11.066316 4.908048 6.696240 28 C 6.074675 9.991063 13.529664 7.470379 8.746938 29 C 6.288425 9.423040 12.287104 6.078157 7.848268 30 C 6.761767 10.313838 13.471491 7.272887 8.805644 31 C 8.186359 11.704024 14.730731 8.498313 10.043585 32 H 2.768745 2.335916 6.067369 3.302530 4.099688 33 H 3.269561 3.890123 7.435275 2.588981 2.072530 34 H 3.396686 2.304290 6.347600 3.352949 2.058642 35 H 4.379241 4.948860 6.933100 2.526418 5.187009 36 H 4.785433 3.902663 5.441915 3.101086 5.164690 37 H 3.825431 4.598863 7.061570 3.844153 5.932442 38 H 5.198022 4.597160 6.383432 0.976489 2.440182 39 H 6.457637 4.490856 4.495906 2.322617 3.852150 40 H 6.933484 2.570279 2.607772 5.836894 5.201939 41 H 8.350779 5.192275 2.596472 4.754000 5.447360 42 H 5.850973 3.417559 6.092106 4.873792 2.130833 43 H 2.446576 6.811857 11.101204 6.171649 6.683338 44 H 7.998386 6.355026 7.067243 4.609480 3.128838 45 H 4.431603 8.686049 12.661365 7.040523 7.963771 46 H 4.900507 7.444342 10.145061 3.985722 6.049860 47 H 6.774614 10.846733 14.521971 8.507380 9.648322 48 H 7.112147 9.903609 12.408720 6.237587 8.161530 6 7 8 9 10 6 N 0.000000 7 N 5.086098 0.000000 8 N 6.956658 2.253001 0.000000 9 N 7.607158 10.693334 12.691324 0.000000 10 C 3.226074 2.969904 4.486486 10.375174 0.000000 11 C 2.493481 4.448205 5.928235 10.043062 1.560006 12 C 3.577136 2.425098 3.605136 10.424140 1.545775 13 C 4.665952 3.410369 4.382611 11.816252 1.533407 14 C 3.019340 5.376076 7.007806 10.088318 2.549511 15 C 1.297959 4.884285 6.486744 8.866182 2.552971 16 C 5.516736 4.293482 4.650947 12.916659 2.574843 17 C 5.491898 3.694716 4.702122 12.207953 2.546485 18 C 1.376248 5.983520 7.751229 6.861506 4.433059 19 C 6.846429 5.213536 5.193958 14.212615 3.864355 20 C 6.826889 4.719146 5.237645 13.560909 3.841579 21 C 6.050186 2.196917 1.323096 12.277828 3.593231 22 C 2.313746 6.462261 7.934667 7.770162 4.805985 23 C 7.388676 5.366290 5.446534 14.482743 4.329510 24 C 2.452231 6.701699 8.602844 5.392138 5.542909 25 C 6.395537 1.322852 1.352429 11.736407 4.116247 26 C 3.741235 7.872463 9.663788 4.830545 6.828002 27 C 2.827724 6.519383 8.600162 4.831875 5.607111 28 C 4.875226 8.734013 10.593333 3.508966 7.927563 29 C 4.212377 7.531793 9.628976 3.510029 6.899323 30 C 5.068370 8.585765 10.581589 2.591095 7.963305 31 C 6.462915 9.718829 11.720892 1.162525 9.281047 32 H 3.327817 4.960440 6.080931 10.933110 2.142563 33 H 2.960857 2.729203 4.163570 9.448758 2.159093 34 H 4.056081 3.300536 3.916810 11.104407 2.193421 35 H 2.787431 5.284396 7.157574 9.302786 2.826529 36 H 4.057017 5.498823 6.957179 11.052049 2.764096 37 H 3.253349 6.381024 7.967704 10.130394 3.498706 38 H 3.781104 1.923720 4.052780 9.710413 1.932044 39 H 5.263824 3.546751 4.945071 11.505348 2.707554 40 H 7.578895 6.048432 5.746313 15.052542 4.727222 41 H 7.568749 5.297095 5.826728 13.970350 4.711690 42 H 6.401029 3.226019 2.151955 12.884674 4.001857 43 H 3.357589 7.319338 8.675439 7.741403 5.824759 44 H 7.099302 2.102362 2.149127 11.899298 4.950428 45 H 4.104644 8.275068 9.908493 5.631971 7.117411 46 H 2.446321 5.786380 7.947033 5.651977 4.828389 47 H 5.842010 9.678556 11.461895 3.490788 8.905522 48 H 4.841938 7.678513 9.835878 3.492842 7.228865 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900962 3.068337 0.000000 15 C 1.504519 2.903638 3.869794 2.485424 0.000000 16 C 3.156644 3.097834 1.395018 3.819897 4.485916 17 C 3.567538 3.637307 1.396233 3.625450 4.913838 18 C 3.671717 4.443049 5.903109 4.274499 2.218466 19 C 4.436044 4.400113 2.450218 4.838534 5.823464 20 C 4.741485 4.802045 2.440922 4.679918 6.166442 21 C 4.894415 2.531226 3.605656 6.109140 5.428931 22 C 3.911198 4.571850 6.186973 4.755170 2.436598 23 C 5.068609 5.084091 2.796205 5.176917 6.524524 24 C 4.936742 5.566042 7.039524 5.325326 3.581655 25 C 5.633669 3.474309 4.212109 6.559076 6.142203 26 C 6.166251 6.698447 8.332618 6.601794 4.727229 27 C 5.216368 5.823956 7.054966 5.366503 4.118811 28 C 7.357296 7.828006 9.436265 7.675414 5.974247 29 C 6.578294 7.091379 8.324569 6.637811 5.503837 30 C 7.539262 8.004480 9.437804 7.695793 6.303772 31 C 8.913464 9.327121 10.736881 9.001182 7.714118 32 H 1.094479 2.814507 2.631276 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146787 2.577601 34 H 2.761544 1.089995 2.830886 4.230410 3.119057 35 H 2.164246 4.180706 3.539672 1.090966 2.741554 36 H 2.170734 4.235522 2.694630 1.093011 3.440540 37 H 2.163233 4.699215 4.009649 1.093044 2.718576 38 H 3.219490 2.408448 2.729445 3.778570 3.744695 39 H 3.756998 3.870879 2.129760 3.637644 4.940322 40 H 5.146734 5.084342 3.426255 5.615265 6.464024 41 H 5.625597 5.710281 3.426299 5.386957 7.024524 42 H 5.083804 2.871087 3.914078 6.384870 5.612527 43 H 4.945662 5.448413 7.188405 5.796437 3.496690 44 H 6.481183 4.457258 5.009816 7.274113 6.979342 45 H 6.352981 6.869433 8.599125 6.910982 4.857614 46 H 4.562622 5.229568 6.210445 4.602958 3.710319 47 H 8.297150 8.727984 10.419710 8.651768 6.871305 48 H 7.041766 7.527705 8.575426 6.965454 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637747 6.811943 0.000000 19 C 1.384556 2.782601 7.996302 0.000000 20 C 2.757868 1.391075 8.146597 2.424464 0.000000 21 C 3.736457 4.287103 6.820713 4.493845 4.968077 22 C 6.653930 7.288706 1.372862 8.006440 8.554767 23 C 2.367640 2.385427 8.642908 1.386590 1.385696 24 C 7.912126 7.791928 1.469603 9.262386 9.160173 25 C 4.871493 4.318848 7.248311 5.537535 5.044194 26 C 9.122925 9.148624 2.509622 10.487879 10.513868 27 C 8.113233 7.573734 2.480287 9.413074 8.944078 28 C 10.318491 10.142675 3.778292 11.675655 11.520572 29 C 9.433846 8.741763 3.759709 10.716437 10.101448 30 C 10.463328 9.965834 4.270439 11.784966 11.338925 31 C 11.808599 11.183245 5.698989 13.115610 12.546365 32 H 2.737046 3.851315 4.306125 3.966285 4.817547 33 H 4.135218 4.487855 3.620998 5.466218 5.743500 34 H 2.891721 4.126244 4.777578 4.168837 5.120369 35 H 4.553579 3.838161 4.086071 5.572297 4.988940 36 H 3.356459 2.997683 5.341047 4.137330 3.839460 37 H 4.534298 4.626660 4.294567 5.495197 5.570963 38 H 4.016374 2.898826 4.923685 5.070993 4.218227 39 H 3.351364 1.084183 6.602940 3.866716 2.148679 40 H 2.152500 3.865968 8.648340 1.083420 3.410580 41 H 3.841887 2.165503 8.915392 3.400079 1.084108 42 H 3.665836 4.780452 7.093658 4.351174 5.340909 43 H 7.572347 8.327938 2.219235 8.914238 9.580804 44 H 5.757953 4.867451 7.953648 6.318826 5.497746 45 H 9.245039 9.539575 2.743360 10.613063 10.879462 46 H 7.351400 6.614972 2.666938 8.605738 7.973190 47 H 11.249357 11.172311 4.654271 12.615581 12.549179 48 H 9.774639 8.825217 4.627522 11.002001 10.151082 21 22 23 24 25 21 C 0.000000 22 C 6.867327 0.000000 23 C 5.036188 8.844046 0.000000 24 C 7.816163 2.537485 9.796366 0.000000 25 C 2.088504 7.657088 5.589254 7.944036 0.000000 26 C 8.863142 3.026008 11.097047 1.402628 9.064791 27 C 7.977654 3.773729 9.755363 1.402182 7.751367 28 C 9.901629 4.408750 12.200894 2.424060 9.890242 29 C 9.114624 4.955437 10.989115 2.424701 8.697009 30 C 10.020074 5.215676 12.157197 2.801043 9.726855 31 C 11.247088 6.620589 13.427234 4.229613 10.804171 32 H 4.930561 4.211801 4.837619 5.685542 6.023351 33 H 3.203510 3.816092 6.126254 4.647012 3.869982 34 H 2.644976 4.592463 5.110265 6.042276 4.134002 35 H 6.390860 4.862544 5.727382 4.886702 6.512239 36 H 6.128943 5.779474 4.315658 6.388844 6.559183 37 H 6.991036 4.636393 5.931105 5.351672 7.578698 38 H 3.677382 5.656716 5.119686 5.615005 3.141402 39 H 4.677403 7.270692 3.372761 7.413545 4.267007 40 H 5.003086 8.507886 2.161973 9.978258 6.284230 41 H 5.755382 9.427334 2.144303 9.832579 5.512385 42 H 1.081213 6.934047 5.131867 8.204593 3.148262 43 H 7.602789 1.080661 9.815397 2.947048 8.461771 44 H 3.134150 8.477128 6.176381 8.508808 1.081417 45 H 9.016734 2.729470 11.340684 2.164275 9.445142 46 H 7.369872 4.037322 8.850003 2.145964 7.037074 47 H 10.756374 5.069347 13.191314 3.407429 10.805288 48 H 9.440388 5.897361 11.142500 3.408302 8.796440 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805122 6.137532 8.072387 7.516128 8.388232 33 H 5.724814 4.959312 6.827066 6.197062 7.035220 34 H 7.067344 6.504750 8.287900 7.812360 8.621965 35 H 6.224111 4.673006 7.163213 5.859121 7.011322 36 H 7.682939 6.353522 8.740533 7.592801 8.705875 37 H 6.511157 5.540261 7.606865 6.790499 7.733259 38 H 6.937324 5.272663 7.792701 6.349010 7.540715 39 H 8.799827 7.016069 9.685929 8.091621 9.375329 40 H 11.144941 10.237304 12.381648 11.568090 12.580720 41 H 11.211646 9.485807 12.145372 10.565183 11.855791 42 H 9.183222 8.526961 10.302136 9.719896 10.551149 43 H 2.918824 4.319597 4.254084 5.319528 5.296676 44 H 9.628746 8.166254 10.342621 8.990681 10.053589 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788269 0.000000 33 H 8.352740 3.259394 0.000000 34 H 9.983798 2.602139 1.779798 0.000000 35 H 8.252660 3.058808 4.254785 4.738212 0.000000 36 H 9.984316 2.498498 4.713492 4.524654 1.776397 37 H 9.041556 2.475768 4.854605 4.871503 1.774393 38 H 8.708413 4.031755 2.590983 3.460235 3.479940 39 H 10.524004 4.309890 4.524473 4.584989 3.530542 40 H 13.938107 4.492691 6.144221 4.648779 6.444162 41 H 13.000170 5.796723 6.597034 6.121140 5.549511 42 H 11.824454 4.890365 3.588098 2.544640 6.823640 43 H 6.630903 5.145049 4.654717 5.372557 5.919687 44 H 11.034137 6.955120 4.763836 5.186170 7.107920 45 H 4.580172 6.837135 5.914418 7.076273 6.693322 46 H 4.596625 5.569431 4.485463 6.007448 3.808821 47 H 2.673788 8.950447 7.708726 9.122395 8.184976 48 H 2.674431 8.045498 6.697210 8.343895 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979805 4.813906 0.000000 39 H 3.150845 4.694776 2.413518 0.000000 40 H 4.942816 6.142382 6.049013 4.950044 0.000000 41 H 4.508290 6.276445 4.768309 2.500099 4.298667 42 H 6.392793 7.164333 4.507436 5.345838 4.639811 43 H 6.815965 5.598584 6.650115 8.331163 9.347698 44 H 7.242565 8.325092 3.665314 4.650114 7.100211 45 H 7.997209 6.729775 7.455346 9.302923 11.181135 46 H 5.517878 4.921004 4.374433 6.001121 9.482341 47 H 9.728407 8.524027 8.818599 10.742192 13.283627 48 H 7.835678 7.198952 6.444953 8.069127 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217731 0.000000 43 H 10.472517 7.597228 0.000000 44 H 5.775709 4.165362 9.283964 0.000000 45 H 11.649122 9.214186 2.256012 10.091636 0.000000 46 H 8.468129 7.982871 4.790292 7.426934 4.295988 47 H 13.195821 11.109591 4.703402 11.264691 2.453586 48 H 10.510176 10.134740 6.341528 8.971673 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758337 0.0625374 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3326463673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 -0.000004 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2472 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2336 1765. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000451 -0.000002772 -0.000002190 2 9 0.000000402 -0.000001944 -0.000000455 3 9 -0.000000262 0.000001269 0.000000455 4 8 -0.000000290 0.000001205 0.000000480 5 7 -0.000000019 -0.000000887 0.000002847 6 7 0.000000325 -0.000000112 -0.000001326 7 7 -0.000000065 0.000000339 0.000003061 8 7 0.000000185 -0.000000911 0.000004711 9 7 -0.000000346 0.000002106 -0.000000721 10 6 0.000000134 -0.000000114 0.000000243 11 6 0.000000008 -0.000000134 -0.000001312 12 6 0.000000160 -0.000001115 0.000001216 13 6 -0.000000082 0.000000472 -0.000000097 14 6 -0.000000040 0.000000826 -0.000002503 15 6 0.000000232 -0.000001119 -0.000001153 16 6 -0.000000080 -0.000000823 0.000000387 17 6 -0.000000323 0.000001762 0.000000607 18 6 -0.000000087 -0.000001068 -0.000001704 19 6 0.000000245 -0.000000353 0.000000156 20 6 -0.000000613 0.000002007 0.000000698 21 6 0.000000187 -0.000001587 0.000003681 22 6 0.000000738 -0.000002488 -0.000001683 23 6 -0.000000123 0.000001080 0.000000049 24 6 0.000000235 -0.000000406 -0.000001313 25 6 -0.000000385 0.000000274 0.000004875 26 6 0.000000341 -0.000001194 -0.000001625 27 6 -0.000000173 0.000001038 -0.000000991 28 6 0.000000132 -0.000000553 -0.000001389 29 6 -0.000000231 0.000001635 -0.000000706 30 6 -0.000000127 0.000000924 -0.000001120 31 6 -0.000000443 0.000001441 -0.000000783 32 1 0.000000314 -0.000001145 -0.000001747 33 1 0.000000207 -0.000001251 0.000001290 34 1 0.000000374 -0.000002215 0.000000937 35 1 -0.000000292 0.000001802 -0.000002100 36 1 -0.000000212 0.000001397 -0.000002389 37 1 -0.000000041 0.000000639 -0.000003518 38 1 -0.000000309 0.000001447 0.000001643 39 1 -0.000000494 0.000002552 0.000000779 40 1 0.000000201 -0.000001236 -0.000000214 41 1 -0.000000635 0.000003130 0.000000876 42 1 0.000000406 -0.000002556 0.000003277 43 1 0.000000762 -0.000003312 -0.000001955 44 1 -0.000000344 0.000001012 0.000005443 45 1 0.000000499 -0.000002284 -0.000001961 46 1 -0.000000265 0.000001592 -0.000000673 47 1 0.000000281 -0.000001133 -0.000001677 48 1 -0.000000537 0.000002759 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001494 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 0.000000067 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 9.96D-11 DEPred=-2.11D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00243 0.00275 0.00362 0.00525 Eigenvalues --- 0.00562 0.00988 0.01239 0.01495 0.01513 Eigenvalues --- 0.01818 0.01926 0.01970 0.02069 0.02078 Eigenvalues --- 0.02136 0.02143 0.02162 0.02176 0.02188 Eigenvalues --- 0.02195 0.02206 0.02212 0.02226 0.02240 Eigenvalues --- 0.02253 0.02269 0.02278 0.02312 0.02477 Eigenvalues --- 0.02520 0.02572 0.02913 0.03881 0.04372 Eigenvalues --- 0.04873 0.04954 0.05525 0.05617 0.05694 Eigenvalues --- 0.05837 0.05903 0.06538 0.06711 0.07006 Eigenvalues --- 0.07470 0.08146 0.08598 0.09350 0.12271 Eigenvalues --- 0.14579 0.14628 0.15839 0.15966 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16015 Eigenvalues --- 0.16027 0.16099 0.16129 0.17023 0.17407 Eigenvalues --- 0.17840 0.18900 0.20099 0.21977 0.22239 Eigenvalues --- 0.22757 0.22885 0.23461 0.23861 0.24171 Eigenvalues --- 0.24285 0.24725 0.24844 0.24955 0.25008 Eigenvalues --- 0.25152 0.25731 0.25884 0.26670 0.27480 Eigenvalues --- 0.28253 0.28910 0.29419 0.30342 0.31179 Eigenvalues --- 0.32659 0.33041 0.33854 0.34448 0.34509 Eigenvalues --- 0.34520 0.34566 0.34833 0.35076 0.35310 Eigenvalues --- 0.35402 0.35418 0.35452 0.35471 0.35543 Eigenvalues --- 0.35579 0.35639 0.35784 0.35984 0.36039 Eigenvalues --- 0.36340 0.41176 0.41885 0.42463 0.42745 Eigenvalues --- 0.42969 0.44709 0.45258 0.45728 0.46324 Eigenvalues --- 0.46755 0.47046 0.47588 0.47680 0.47860 Eigenvalues --- 0.48807 0.49133 0.49831 0.50373 0.52450 Eigenvalues --- 0.53456 0.54247 0.56451 0.57146 0.61482 Eigenvalues --- 0.64685 0.66927 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.24120095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39918 0.60082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 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1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 0.00000 -0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 -0.00000 2.07305 A66 2.00246 0.00000 -0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 A73 2.07301 0.00000 -0.00000 0.00000 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-3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D82 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D86 -3.13622 0.00000 -0.00000 0.00000 -0.00000 -3.13623 D87 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D88 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D89 -3.05328 -0.00000 -0.00003 -0.00000 -0.00003 -3.05331 D90 0.08882 -0.00000 -0.00003 -0.00000 -0.00003 0.08879 D91 0.09221 -0.00000 -0.00003 -0.00000 -0.00003 0.09218 D92 -3.04888 0.00000 -0.00003 -0.00000 -0.00003 -3.04891 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 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-0.00000 3.14011 D116 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.901729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704268 2.570925 2 9 0 -3.564823 -1.109986 1.739310 3 9 0 -6.999547 -1.094733 -1.432825 4 8 0 -0.861946 0.278069 -1.256846 5 7 0 -2.124841 2.034349 0.723238 6 7 0 1.547885 -1.024377 0.235683 7 7 0 -1.821428 2.733850 -0.390116 8 7 0 -3.503571 3.733390 0.726721 9 7 0 8.642977 0.946337 -1.673453 10 6 0 -1.552120 -0.212991 -0.137298 11 6 0 -0.886019 -1.565473 0.263597 12 6 0 -1.425663 0.802116 1.021576 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803082 -2.517104 -0.931028 15 6 0 0.477279 -1.386071 0.874180 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505736 -0.250984 -1.770248 18 6 0 2.648437 -0.970082 1.060241 19 6 0 -5.297760 -1.109813 0.177554 20 6 0 -4.837582 -0.460825 -2.112659 21 6 0 -3.129654 2.640723 1.372358 22 6 0 2.400716 -1.306933 2.367879 23 6 0 -5.712828 -0.887146 -1.126582 24 6 0 3.943319 -0.567490 0.493731 25 6 0 -2.678059 3.740846 -0.344510 26 6 0 5.121890 -0.592238 1.253814 27 6 0 4.010139 -0.145510 -0.841778 28 6 0 6.330835 -0.203715 0.702303 29 6 0 5.214314 0.244658 -1.404733 30 6 0 6.383952 0.218541 -0.633794 31 6 0 7.629343 0.619708 -1.207274 32 1 0 -1.530000 -2.010452 1.028559 33 1 0 -0.367227 1.031187 1.170271 34 1 0 -1.840329 0.404092 1.947706 35 1 0 -0.145410 -2.104226 -1.697322 36 1 0 -1.793417 -2.677834 -1.364706 37 1 0 -0.405312 -3.484076 -0.612454 38 1 0 -1.056708 1.232910 -1.319132 39 1 0 -2.797715 0.074435 -2.524079 40 1 0 -5.986096 -1.444440 0.944378 41 1 0 -5.195995 -0.299723 -3.123042 42 1 0 -3.543998 2.261819 2.296357 43 1 0 3.083540 -1.339286 3.204857 44 1 0 -2.698157 4.503509 -1.110933 45 1 0 5.101930 -0.923714 2.286721 46 1 0 3.099317 -0.127546 -1.429618 47 1 0 7.236914 -0.227459 1.298210 48 1 0 5.255672 0.571071 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064530 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119502 4.804418 7 N 5.922088 4.727468 6.523664 2.775371 1.349415 8 N 7.145105 4.948472 6.340051 4.780372 2.188069 9 N 9.346512 12.841565 15.776959 9.537490 11.084847 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091197 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965666 4.387432 5.650165 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650501 21 C 5.946302 3.793658 6.066197 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127946 5.860860 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123665 5.183635 6.606422 25 C 7.063492 5.353432 6.575904 4.015152 2.087647 26 C 4.700494 8.715661 12.425770 6.547300 7.726292 27 C 4.971126 8.060537 11.066324 4.908045 6.696196 28 C 6.074675 9.991034 13.529663 7.470374 8.746876 29 C 6.288426 9.423020 12.287113 6.078151 7.848213 30 C 6.761767 10.313812 13.471495 7.272880 8.805581 31 C 8.186359 11.703997 14.730736 8.498304 10.043515 32 H 2.768740 2.335917 6.067363 3.302529 4.099691 33 H 3.269592 3.890122 7.435275 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948872 6.933125 2.526416 5.187009 36 H 4.785424 3.902683 5.441933 3.101070 5.164690 37 H 3.825411 4.598869 7.061579 3.844150 5.932442 38 H 5.198047 4.597159 6.383430 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850983 3.417573 6.092131 4.873799 2.130833 43 H 2.446576 6.811838 11.101196 6.171669 6.683344 44 H 7.998414 6.355023 7.067240 4.609480 3.128838 45 H 4.431603 8.686020 12.661358 7.040523 7.963720 46 H 4.900507 7.444330 10.145073 3.985722 6.049828 47 H 6.774614 10.846702 14.521967 8.507374 9.648255 48 H 7.112147 9.903591 12.408733 6.237579 8.161477 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693266 12.691223 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424083 1.545775 13 C 4.665948 3.410364 4.382623 11.816241 1.533407 14 C 3.019353 5.376070 7.007813 10.088342 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516729 4.293476 4.650957 12.916643 2.574844 17 C 5.491901 3.694711 4.702137 12.207956 2.546485 18 C 1.376248 5.983506 7.751199 6.861506 4.433054 19 C 6.846425 5.213529 5.193969 14.212605 3.864356 20 C 6.826894 4.719140 5.237661 13.560917 3.841579 21 C 6.050153 2.196917 1.323096 12.277734 3.593237 22 C 2.313746 6.462272 7.934661 7.770162 4.805989 23 C 7.388677 5.366282 5.446549 14.482744 4.329510 24 C 2.452232 6.701667 8.602792 5.392137 5.542898 25 C 6.395512 1.322852 1.352428 11.736321 4.116249 26 C 3.741236 7.872422 9.663719 4.830544 6.827989 27 C 2.827723 6.519346 8.600109 4.831874 5.607099 28 C 4.875227 8.733960 10.593250 3.508965 7.927547 29 C 4.212376 7.531745 9.628907 3.510028 6.899308 30 C 5.068370 8.585710 10.581506 2.591095 7.963289 31 C 6.462915 9.718766 11.720798 1.162525 9.281029 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960819 2.729207 4.163567 9.448690 2.159093 34 H 4.056049 3.300537 3.916810 11.104347 2.193421 35 H 2.787441 5.284392 7.157583 9.302809 2.826532 36 H 4.057026 5.498812 6.957189 11.052071 2.764093 37 H 3.253373 6.381020 7.967710 10.130440 3.498705 38 H 3.781097 1.923717 4.052783 9.710384 1.932044 39 H 5.263831 3.546747 4.945086 11.505356 2.707553 40 H 7.578889 6.048424 5.746323 15.052529 4.727222 41 H 7.568757 5.297089 5.826746 13.970367 4.711690 42 H 6.400994 3.226019 2.151955 12.884574 4.001866 43 H 3.357589 7.319357 8.675438 7.741403 5.824765 44 H 7.099280 2.102362 2.149127 11.899212 4.950428 45 H 4.104647 8.275029 9.908424 5.631970 7.117399 46 H 2.446319 5.786353 7.946996 5.651977 4.828381 47 H 5.842011 9.678500 11.461803 3.490787 8.905504 48 H 4.841937 7.678463 9.835811 3.492843 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571848 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936744 5.566005 7.039518 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698403 8.332608 6.601813 4.727230 27 C 5.216369 5.823918 7.054962 5.366518 4.118810 28 C 7.357298 7.827956 9.436254 7.675436 5.974247 29 C 6.578294 7.091334 8.324563 6.637829 5.503837 30 C 7.539263 8.004429 9.437795 7.695814 6.303773 31 C 8.913465 9.327066 10.736871 9.001205 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637644 4.940327 40 H 5.146736 5.084341 3.426255 5.615281 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352984 6.869392 8.599115 6.911003 4.857617 46 H 4.562621 5.229538 6.210446 4.602966 3.710318 47 H 8.297152 8.727931 10.419697 8.651792 6.871306 48 H 7.041766 7.527661 8.575422 6.965470 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287118 6.820679 4.493858 4.968094 22 C 6.653921 7.288710 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791932 1.469603 9.262377 9.160178 25 C 4.871494 4.318853 7.248292 5.537534 5.044197 26 C 9.122909 9.148625 2.509623 10.487866 10.513871 27 C 8.113225 7.573741 2.480287 9.413070 8.944088 28 C 10.318474 10.142676 3.778293 11.675642 11.520575 29 C 9.433836 8.741769 3.759709 10.716432 10.101458 30 C 10.463314 9.965837 4.270439 11.784957 11.338933 31 C 11.808584 11.183248 5.698989 13.115601 12.546373 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743500 34 H 2.891718 4.126244 4.777548 4.168834 5.120368 35 H 4.553596 3.838179 4.086075 5.572319 4.988963 36 H 3.356478 2.997683 5.341053 4.137352 3.839467 37 H 4.534304 4.626661 4.294585 5.495206 5.570967 38 H 4.016372 2.898825 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665856 4.780473 7.093618 4.351197 5.340933 43 H 7.572337 8.327943 2.219235 8.914226 9.580806 44 H 5.757951 4.867452 7.953632 6.318823 5.497745 45 H 9.245021 9.539574 2.743361 10.613047 10.879462 46 H 7.351397 6.614983 2.666938 8.605740 7.973204 47 H 11.249337 11.172310 4.654271 12.615565 12.549180 48 H 9.774631 8.825225 4.627522 11.002000 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036203 8.844041 0.000000 24 C 7.816109 2.537485 9.796365 0.000000 25 C 2.088504 7.657094 5.589255 7.943995 0.000000 26 C 8.863073 3.026007 11.097043 1.402629 9.064737 27 C 7.977602 3.773730 9.755368 1.402182 7.751324 28 C 9.901548 4.408750 12.200890 2.424060 9.890175 29 C 9.114557 4.955438 10.989120 2.424701 8.696951 30 C 10.019995 5.215676 12.157198 2.801044 9.726786 31 C 11.247000 6.620589 13.427235 4.229613 10.804091 32 H 4.930569 4.211799 4.837612 5.685543 6.023353 33 H 3.203506 3.816094 6.126253 4.646965 3.869982 34 H 2.644977 4.592451 5.110263 6.042235 4.134003 35 H 6.390868 4.862539 5.727405 4.886714 6.512241 36 H 6.128955 5.779473 4.315675 6.388856 6.559180 37 H 6.991042 4.636392 5.931112 5.351702 7.578699 38 H 3.677385 5.656733 5.119684 5.614997 3.141403 39 H 4.677417 7.270702 3.372761 7.413555 4.267013 40 H 5.003097 8.507871 2.161972 9.978247 6.284229 41 H 5.755399 9.427339 2.144303 9.832590 5.512390 42 H 1.081213 6.934027 5.131892 8.204533 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461783 44 H 3.134150 8.477138 6.176378 8.508772 1.081417 45 H 9.016664 2.729469 11.340677 2.164275 9.445090 46 H 7.369835 4.037323 8.850013 2.145964 7.037044 47 H 10.756286 5.069346 13.191308 3.407429 10.805215 48 H 9.440325 5.897362 11.142508 3.408302 8.796381 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724761 4.959262 6.827006 6.197004 7.035158 34 H 7.067294 6.504710 8.287845 7.812314 8.621912 35 H 6.224127 4.673019 7.163232 5.859138 7.011341 36 H 7.682957 6.353532 8.740553 7.592815 8.705893 37 H 6.511194 5.540290 7.606907 6.790534 7.733300 38 H 6.937311 5.272650 7.792682 6.348991 7.540693 39 H 8.799834 7.016081 9.685936 8.091633 9.375338 40 H 11.144925 10.237298 12.381631 11.568083 12.580708 41 H 11.211654 9.485824 12.145382 10.565201 11.855806 42 H 9.183145 8.526904 10.302048 9.719826 10.551064 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628697 8.166215 10.342557 8.990625 10.053523 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352674 3.259400 0.000000 34 H 9.983740 2.602145 1.779798 0.000000 35 H 8.252681 3.058808 4.254774 4.738210 0.000000 36 H 9.984336 2.498500 4.713487 4.524659 1.776397 37 H 9.041600 2.475765 4.854601 4.871503 1.774394 38 H 8.708387 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309882 4.524474 4.584989 3.530555 40 H 13.938094 4.492688 6.144220 4.648776 6.444184 41 H 13.000186 5.796715 6.597034 6.121139 5.549534 42 H 11.824360 4.890378 3.588091 2.544641 6.823652 43 H 6.630903 5.145046 4.654726 5.372549 5.919680 44 H 11.034059 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914370 7.076224 6.693338 46 H 4.596625 5.569430 4.485422 6.007417 3.808829 47 H 2.673788 8.950450 7.708665 9.122337 8.184996 48 H 2.674431 8.045499 6.697154 8.343851 6.072745 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150833 4.694774 2.413517 0.000000 40 H 4.942842 6.142392 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392815 7.164345 4.507441 5.345857 4.639833 43 H 6.815961 5.598578 6.650137 8.331175 9.347680 44 H 7.242558 8.325091 3.665314 4.650117 7.100207 45 H 7.997228 6.729813 7.455335 9.302929 11.181116 46 H 5.517883 4.921024 4.374425 6.001136 9.482341 47 H 9.728429 8.524072 8.818578 10.742198 13.283607 48 H 7.835691 7.198984 6.444931 8.069140 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217755 0.000000 43 H 10.472522 7.597209 0.000000 44 H 5.775709 4.165362 9.283982 0.000000 45 H 11.649127 9.214107 2.256007 10.091589 0.000000 46 H 8.468149 7.982831 4.790295 7.426907 4.295988 47 H 13.195830 11.109494 4.703400 11.264620 2.453586 48 H 10.510197 10.134674 6.341531 8.971616 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333417803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000616 -0.000002733 -0.000001884 2 9 0.000000429 -0.000002007 -0.000000276 3 9 -0.000000226 0.000001273 0.000000410 4 8 -0.000000284 0.000001273 0.000000567 5 7 0.000000010 -0.000000891 0.000002816 6 7 0.000000151 -0.000000227 -0.000001369 7 7 -0.000000092 0.000000345 0.000003337 8 7 0.000000037 -0.000000994 0.000004850 9 7 -0.000000364 0.000002048 -0.000000729 10 6 -0.000000011 0.000000067 0.000000214 11 6 0.000000075 -0.000000322 -0.000001416 12 6 0.000000200 -0.000001181 0.000001264 13 6 -0.000000067 0.000000385 0.000000247 14 6 -0.000000102 0.000000952 -0.000002429 15 6 0.000000181 -0.000000940 -0.000001439 16 6 0.000000058 -0.000000647 -0.000000139 17 6 -0.000000335 0.000001749 0.000000601 18 6 0.000000239 -0.000001058 -0.000001502 19 6 0.000000106 -0.000000390 0.000000027 20 6 -0.000000442 0.000002061 0.000000624 21 6 0.000000192 -0.000001558 0.000003553 22 6 0.000000542 -0.000002463 -0.000001792 23 6 -0.000000248 0.000000968 0.000000375 24 6 0.000000131 -0.000000409 -0.000001363 25 6 -0.000000247 0.000000304 0.000004650 26 6 0.000000277 -0.000001184 -0.000001625 27 6 -0.000000165 0.000001011 -0.000000883 28 6 0.000000184 -0.000000550 -0.000001469 29 6 -0.000000306 0.000001660 -0.000000741 30 6 -0.000000135 0.000000871 -0.000001008 31 6 -0.000000316 0.000001524 -0.000000826 32 1 0.000000292 -0.000001176 -0.000001730 33 1 0.000000204 -0.000001278 0.000001269 34 1 0.000000411 -0.000002146 0.000000882 35 1 -0.000000288 0.000001781 -0.000002115 36 1 -0.000000192 0.000001372 -0.000002389 37 1 -0.000000007 0.000000611 -0.000003535 38 1 -0.000000312 0.000001360 0.000001632 39 1 -0.000000531 0.000002579 0.000000755 40 1 0.000000248 -0.000001233 -0.000000208 41 1 -0.000000650 0.000003136 0.000000852 42 1 0.000000427 -0.000002589 0.000003215 43 1 0.000000717 -0.000003337 -0.000001987 44 1 -0.000000377 0.000001070 0.000005453 45 1 0.000000514 -0.000002292 -0.000001962 46 1 -0.000000296 0.000001611 -0.000000691 47 1 0.000000275 -0.000001161 -0.000001684 48 1 -0.000000525 0.000002759 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000015 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= -5.87D-11 DEPred=-2.90D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00174 0.00269 0.00363 0.00545 Eigenvalues --- 0.00566 0.00990 0.01251 0.01485 0.01518 Eigenvalues --- 0.01817 0.01917 0.01972 0.02068 0.02076 Eigenvalues --- 0.02136 0.02143 0.02165 0.02176 0.02188 Eigenvalues --- 0.02193 0.02207 0.02212 0.02225 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02522 0.02557 0.02912 0.03895 0.04404 Eigenvalues --- 0.04904 0.04967 0.05529 0.05620 0.05695 Eigenvalues --- 0.05848 0.05898 0.06554 0.06702 0.07014 Eigenvalues --- 0.07482 0.08177 0.08599 0.09367 0.12453 Eigenvalues --- 0.14612 0.15236 0.15823 0.15967 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16034 0.16095 0.16148 0.17007 0.17503 Eigenvalues --- 0.17888 0.18899 0.20306 0.21971 0.22265 Eigenvalues --- 0.22765 0.23021 0.23440 0.23930 0.24177 Eigenvalues --- 0.24289 0.24713 0.24847 0.24969 0.25008 Eigenvalues --- 0.25199 0.25768 0.25887 0.26763 0.27473 Eigenvalues --- 0.28353 0.28922 0.29464 0.30502 0.31290 Eigenvalues --- 0.32802 0.33057 0.33948 0.34447 0.34514 Eigenvalues --- 0.34557 0.34577 0.34836 0.35082 0.35343 Eigenvalues --- 0.35406 0.35420 0.35455 0.35478 0.35553 Eigenvalues --- 0.35590 0.35640 0.35804 0.35987 0.36052 Eigenvalues --- 0.36390 0.41190 0.41896 0.42465 0.42825 Eigenvalues --- 0.43052 0.44812 0.45260 0.45715 0.46348 Eigenvalues --- 0.46753 0.47033 0.47597 0.47680 0.47872 Eigenvalues --- 0.48809 0.49161 0.49903 0.50419 0.52533 Eigenvalues --- 0.53482 0.54301 0.56540 0.57152 0.61505 Eigenvalues --- 0.64700 0.66850 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.05641774D-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= 7.63756327D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.631590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748879 -1.704243 2.570934 2 9 0 -3.564827 -1.109989 1.739307 3 9 0 -6.999539 -1.094746 -1.432841 4 8 0 -0.861944 0.278079 -1.256837 5 7 0 -2.124854 2.034351 0.723245 6 7 0 1.547888 -1.024372 0.235686 7 7 0 -1.821437 2.733856 -0.390107 8 7 0 -3.503596 3.733382 0.726720 9 7 0 8.642986 0.946306 -1.673467 10 6 0 -1.552120 -0.212985 -0.137292 11 6 0 -0.886016 -1.565466 0.263603 12 6 0 -1.425671 0.802122 1.021583 13 6 0 -3.028445 -0.454666 -0.474033 14 6 0 -0.803077 -2.517097 -0.931021 15 6 0 0.477281 -1.386060 0.874186 16 6 0 -3.962272 -0.887633 0.467552 17 6 0 -3.505730 -0.250983 -1.770249 18 6 0 2.648440 -0.970073 1.060243 19 6 0 -5.297759 -1.109821 0.177545 20 6 0 -4.837574 -0.460828 -2.112665 21 6 0 -3.129676 2.640716 1.372358 22 6 0 2.400718 -1.306912 2.367884 23 6 0 -5.712822 -0.887154 -1.126592 24 6 0 3.943323 -0.567490 0.493730 25 6 0 -2.678076 3.740847 -0.344505 26 6 0 5.121898 -0.592255 1.253806 27 6 0 4.010140 -0.145500 -0.841776 28 6 0 6.330844 -0.203740 0.702293 29 6 0 5.214316 0.244661 -1.404734 30 6 0 6.383958 0.218527 -0.633801 31 6 0 7.629350 0.619686 -1.207284 32 1 0 -1.529997 -2.010445 1.028565 33 1 0 -0.367236 1.031196 1.170281 34 1 0 -1.840337 0.404095 1.947712 35 1 0 -0.145407 -2.104217 -1.697316 36 1 0 -1.793411 -2.677831 -1.364698 37 1 0 -0.405303 -3.484067 -0.612447 38 1 0 -1.056709 1.232919 -1.319123 39 1 0 -2.797708 0.074440 -2.524077 40 1 0 -5.986096 -1.444451 0.944365 41 1 0 -5.195985 -0.299726 -3.123050 42 1 0 -3.544023 2.261808 2.296353 43 1 0 3.083543 -1.339258 3.204863 44 1 0 -2.698174 4.503511 -1.110926 45 1 0 5.101939 -0.923742 2.286710 46 1 0 3.099316 -0.127522 -1.429612 47 1 0 7.236926 -0.227498 1.298195 48 1 0 5.255672 0.571082 -2.438491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601758 4.267222 6.291716 0.000000 5 N 5.064522 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329921 8.709043 3.119502 4.804429 7 N 5.922078 4.727468 6.523667 2.775372 1.349415 8 N 7.145098 4.948467 6.340042 4.780370 2.188069 9 N 9.346511 12.841575 15.776957 9.537494 11.084874 10 C 3.853950 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389765 3.834667 12 C 3.662105 2.957581 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915736 4.091194 6.377386 2.814717 5.019897 15 C 1.747558 4.142860 7.830075 3.017307 4.300361 16 C 5.223601 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251831 9.965667 4.387430 5.650174 19 C 6.530197 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650501 21 C 5.946296 3.793652 6.066190 4.199682 1.341154 22 C 1.711045 6.001801 10.141763 5.127940 5.860860 23 C 7.489520 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630078 11.123664 5.183634 6.606438 25 C 7.063483 5.353429 6.575901 4.015152 2.087647 26 C 4.700494 8.715672 12.425771 6.547303 7.726316 27 C 4.971126 8.060543 11.066320 4.908044 6.696207 28 C 6.074674 9.991046 13.529664 7.470378 8.746903 29 C 6.288425 9.423026 12.287109 6.078152 7.848229 30 C 6.761767 10.313821 13.471493 7.272882 8.805604 31 C 8.186358 11.704006 14.730734 8.498307 10.043541 32 H 2.768742 2.335917 6.067365 3.302529 4.099690 33 H 3.269582 3.890122 7.435275 2.588981 2.072530 34 H 3.396694 2.304289 6.347599 3.352949 2.058642 35 H 4.379233 4.948869 6.933117 2.526417 5.187010 36 H 4.785427 3.902677 5.441927 3.101075 5.164690 37 H 3.825418 4.598867 7.061575 3.844152 5.932442 38 H 5.198039 4.597159 6.383430 0.976490 2.440183 39 H 6.457641 4.490856 4.495906 2.322617 3.852153 40 H 6.933476 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447361 42 H 5.850979 3.417564 6.092120 4.873796 2.130833 43 H 2.446577 6.811845 11.101199 6.171662 6.683342 44 H 7.998404 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686033 12.661361 7.040526 7.963748 46 H 4.900507 7.444332 10.145068 3.985717 6.049829 47 H 6.774614 10.846715 14.521969 8.507378 9.648287 48 H 7.112147 9.903595 12.408727 6.237579 8.161488 6 7 8 9 10 6 N 0.000000 7 N 5.086084 0.000000 8 N 6.956639 2.253001 0.000000 9 N 7.607158 10.693292 12.691262 0.000000 10 C 3.226068 2.969902 4.486489 10.375161 0.000000 11 C 2.493481 4.448204 5.928236 10.043063 1.560005 12 C 3.577117 2.425098 3.605136 10.424103 1.545775 13 C 4.665949 3.410365 4.382616 11.816245 1.533407 14 C 3.019348 5.376072 7.007809 10.088334 2.549511 15 C 1.297960 4.884286 6.486741 8.866183 2.552972 16 C 5.516731 4.293477 4.650950 12.916649 2.574844 17 C 5.491900 3.694713 4.702130 12.207955 2.546485 18 C 1.376248 5.983512 7.751211 6.861505 4.433056 19 C 6.846427 5.213530 5.193961 14.212609 3.864356 20 C 6.826892 4.719142 5.237653 13.560915 3.841579 21 C 6.050165 2.196917 1.323096 12.277769 3.593234 22 C 2.313746 6.462269 7.934665 7.770162 4.805988 23 C 7.388676 5.366284 5.446540 14.482744 4.329510 24 C 2.452232 6.701680 8.602813 5.392137 5.542902 25 C 6.395522 1.322853 1.352428 11.736355 4.116248 26 C 3.741235 7.872443 9.663751 4.830544 6.827995 27 C 2.827724 6.519355 8.600123 4.831874 5.607102 28 C 4.875226 8.733985 10.593287 3.508965 7.927554 29 C 4.212377 7.531758 9.628928 3.510028 6.899312 30 C 5.068370 8.585731 10.581538 2.591095 7.963295 31 C 6.462915 9.718789 11.720834 1.162525 9.281035 32 H 3.327818 4.960440 6.080934 10.933111 2.142563 33 H 2.960833 2.729205 4.163569 9.448714 2.159093 34 H 4.056060 3.300537 3.916810 11.104368 2.193421 35 H 2.787437 5.284395 7.157580 9.302800 2.826531 36 H 4.057023 5.498815 6.957184 11.052063 2.764094 37 H 3.253365 6.381022 7.967707 10.130425 3.498706 38 H 3.781100 1.923719 4.052782 9.710395 1.932044 39 H 5.263828 3.546749 4.945080 11.505354 2.707553 40 H 7.578892 6.048426 5.746315 15.052534 4.727222 41 H 7.568754 5.297091 5.826738 13.970361 4.711690 42 H 6.401007 3.226019 2.151955 12.884611 4.001862 43 H 3.357589 7.319350 8.675440 7.741402 5.824763 44 H 7.099289 2.102362 2.149127 11.899246 4.950428 45 H 4.104645 8.275053 9.908461 5.631971 7.117406 46 H 2.446321 5.786351 7.946998 5.651977 4.828380 47 H 5.842010 9.678528 11.461848 3.490787 8.905513 48 H 4.841938 7.678473 9.835826 3.492842 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068341 0.000000 15 C 1.504519 2.903634 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819905 4.485913 17 C 3.567538 3.637308 1.396233 3.625453 4.913840 18 C 3.671717 4.443034 5.903107 4.274504 2.218466 19 C 4.436044 4.400112 2.450218 4.838544 5.823461 20 C 4.741486 4.802045 2.440923 4.679924 6.166443 21 C 4.894416 2.531226 3.605662 6.109145 5.428926 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068610 5.084091 2.796205 5.176926 6.524523 24 C 4.936743 5.566018 7.039520 5.325335 3.581655 25 C 5.633669 3.474309 4.212109 6.559076 6.142203 26 C 6.166252 6.698423 8.332613 6.601803 4.727229 27 C 5.216369 5.823927 7.054962 5.366516 4.118811 28 C 7.357297 7.827977 9.436259 7.675426 5.974247 29 C 6.578295 7.091347 8.324564 6.637825 5.503837 30 C 7.539263 8.004447 9.437798 7.695807 6.303773 31 C 8.913465 9.327086 10.736874 9.001197 7.714118 32 H 1.094479 2.814509 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577598 34 H 2.761543 1.089995 2.830886 4.230411 3.119049 35 H 2.164246 4.180705 3.539682 1.090966 2.741553 36 H 2.170734 4.235521 2.694634 1.093011 3.440541 37 H 2.163234 4.699214 4.009650 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778567 3.744700 39 H 3.756996 3.870880 2.129759 3.637643 4.940325 40 H 5.146736 5.084341 3.426255 5.615276 6.464022 41 H 5.625597 5.710282 3.426299 5.386962 7.024526 42 H 5.083807 2.871087 3.914089 6.384877 5.612521 43 H 4.945662 5.448415 7.188405 5.796434 3.496690 44 H 6.481182 4.457257 5.009814 7.274111 6.979343 45 H 6.352982 6.869413 8.599121 6.910991 4.857615 46 H 4.562623 5.229540 6.210443 4.602969 3.710319 47 H 8.297151 8.727955 10.419704 8.651780 6.871305 48 H 7.041767 7.527671 8.575421 6.965469 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637741 6.811945 0.000000 19 C 1.384556 2.782601 7.996297 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736461 4.287111 6.820692 4.493851 4.968087 22 C 6.653924 7.288708 1.372863 8.006434 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912119 7.791930 1.469603 9.262380 9.160176 25 C 4.871491 4.318850 7.248300 5.537531 5.044194 26 C 9.122916 9.148625 2.509623 10.487872 10.513871 27 C 8.113227 7.573737 2.480287 9.413071 8.944083 28 C 10.318482 10.142677 3.778293 11.675647 11.520575 29 C 9.433839 8.741766 3.759709 10.716433 10.101454 30 C 10.463319 9.965836 4.270439 11.784960 11.338930 31 C 11.808590 11.183247 5.698989 13.115604 12.546370 32 H 2.737044 3.851310 4.306125 3.966281 4.817542 33 H 4.135217 4.487856 3.620979 5.466217 5.743500 34 H 2.891720 4.126245 4.777558 4.168836 5.120369 35 H 4.553591 3.838173 4.086073 5.572312 4.988955 36 H 3.356472 2.997682 5.341050 4.137344 3.839463 37 H 4.534302 4.626660 4.294579 5.495202 5.570965 38 H 4.016373 2.898825 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602946 3.866716 2.148680 40 H 2.152500 3.865968 8.648333 1.083420 3.410580 41 H 3.841888 2.165503 8.915397 3.400079 1.084108 42 H 3.665846 4.780464 7.093633 4.351185 5.340923 43 H 7.572341 8.327941 2.219235 8.914231 9.580805 44 H 5.757949 4.867450 7.953640 6.318821 5.497743 45 H 9.245030 9.539575 2.743360 10.613054 10.879463 46 H 7.351396 6.614976 2.666938 8.605738 7.973197 47 H 11.249346 11.172312 4.654271 12.615572 12.549181 48 H 9.774632 8.825220 4.627522 11.001999 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036196 8.844043 0.000000 24 C 7.816130 2.537485 9.796365 0.000000 25 C 2.088504 7.657093 5.589252 7.944012 0.000000 26 C 8.863104 3.026008 11.097045 1.402629 9.064764 27 C 7.977616 3.773729 9.755366 1.402182 7.751335 28 C 9.901583 4.408750 12.200892 2.424060 9.890206 29 C 9.114577 4.955437 10.989118 2.424701 8.696967 30 C 10.020025 5.215676 12.157198 2.801043 9.726812 31 C 11.247033 6.620589 13.427235 4.229613 10.804122 32 H 4.930565 4.211799 4.837615 5.685543 6.023352 33 H 3.203508 3.816094 6.126254 4.646982 3.869982 34 H 2.644977 4.592455 5.110265 6.042249 4.134002 35 H 6.390865 4.862540 5.727398 4.886709 6.512241 36 H 6.128949 5.779473 4.315669 6.388851 6.559180 37 H 6.991039 4.636392 5.931109 5.351692 7.578698 38 H 3.677384 5.656727 5.119684 5.615000 3.141403 39 H 4.677412 7.270699 3.372761 7.413551 4.267011 40 H 5.003090 8.507877 2.161972 9.978251 6.284226 41 H 5.755391 9.427337 2.144303 9.832586 5.512387 42 H 1.081213 6.934034 5.131881 8.204556 3.148262 43 H 7.602786 1.080661 9.815393 2.947048 8.461780 44 H 3.134150 8.477136 6.176376 8.508787 1.081417 45 H 9.016700 2.729469 11.340681 2.164275 9.445121 46 H 7.369838 4.037323 8.850008 2.145964 7.037044 47 H 10.756327 5.069346 13.191312 3.407429 10.805252 48 H 9.440340 5.897361 11.142504 3.408302 8.796394 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137533 8.072388 7.516129 8.388233 33 H 5.724785 4.959275 6.827031 6.197020 7.035180 34 H 7.067315 6.504720 8.287867 7.812327 8.621930 35 H 6.224118 4.673017 7.163222 5.859135 7.011334 36 H 7.682948 6.353531 8.740544 7.592813 8.705887 37 H 6.511177 5.540285 7.606890 6.790527 7.733287 38 H 6.937319 5.272651 7.792692 6.348995 7.540701 39 H 8.799832 7.016075 9.685934 8.091627 9.375334 40 H 11.144932 10.237299 12.381638 11.568085 12.580712 41 H 11.211652 9.485817 12.145379 10.565194 11.855801 42 H 9.183179 8.526920 10.302085 9.719847 10.551095 43 H 2.918823 4.319598 4.254083 5.319528 5.296676 44 H 9.628723 8.166224 10.342588 8.990641 10.053549 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352697 3.259398 0.000000 34 H 9.983760 2.602142 1.779798 0.000000 35 H 8.252673 3.058808 4.254778 4.738211 0.000000 36 H 9.984329 2.498499 4.713489 4.524657 1.776397 37 H 9.041586 2.475766 4.854603 4.871502 1.774394 38 H 8.708397 4.031755 2.590984 3.460236 3.479939 39 H 10.524009 4.309885 4.524473 4.584989 3.530550 40 H 13.938099 4.492689 6.144221 4.648778 6.444177 41 H 13.000180 5.796718 6.597034 6.121140 5.549526 42 H 11.824395 4.890372 3.588094 2.544640 6.823647 43 H 6.630902 5.145047 4.654723 5.372551 5.919682 44 H 11.034089 6.955119 4.763837 5.186170 7.107921 45 H 4.580172 6.837136 5.914395 7.076247 6.693327 46 H 4.596625 5.569431 4.485426 6.007421 3.808833 47 H 2.673788 8.950448 7.708693 9.122362 8.184985 48 H 2.674430 8.045500 6.697167 8.343861 6.072744 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979795 4.813904 0.000000 39 H 3.150836 4.694774 2.413518 0.000000 40 H 4.942833 6.142388 6.049012 4.950044 0.000000 41 H 4.508291 6.276446 4.768308 2.500100 4.298667 42 H 6.392806 7.164339 4.507439 5.345850 4.639821 43 H 6.815963 5.598581 6.650129 8.331171 9.347687 44 H 7.242559 8.325091 3.665314 4.650115 7.100205 45 H 7.997216 6.729792 7.455345 9.302928 11.181124 46 H 5.517886 4.921027 4.374420 6.001128 9.482340 47 H 9.728418 8.524051 8.818591 10.742197 13.283616 48 H 7.835691 7.198980 6.444933 8.069133 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217745 0.000000 43 H 10.472520 7.597216 0.000000 44 H 5.775707 4.165362 9.283977 0.000000 45 H 11.649126 9.214146 2.256010 10.091619 0.000000 46 H 8.468140 7.982835 4.790293 7.426905 4.295988 47 H 13.195828 11.109538 4.703401 11.264658 2.453586 48 H 10.510188 10.134690 6.341529 8.971627 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331569476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2416 880. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000568 -0.000002750 -0.000001974 2 9 0.000000413 -0.000001988 -0.000000356 3 9 -0.000000269 0.000001274 0.000000411 4 8 -0.000000280 0.000001281 0.000000552 5 7 0.000000053 -0.000000883 0.000002730 6 7 0.000000094 -0.000000170 -0.000001305 7 7 -0.000000201 0.000000339 0.000003309 8 7 0.000000077 -0.000000885 0.000004791 9 7 -0.000000351 0.000002085 -0.000000724 10 6 0.000000030 0.000000024 0.000000215 11 6 0.000000098 -0.000000264 -0.000001370 12 6 0.000000193 -0.000001154 0.000001223 13 6 -0.000000085 0.000000399 0.000000176 14 6 -0.000000090 0.000000920 -0.000002437 15 6 0.000000247 -0.000000996 -0.000001424 16 6 0.000000097 -0.000000689 0.000000070 17 6 -0.000000368 0.000001749 0.000000558 18 6 0.000000185 -0.000001074 -0.000001543 19 6 0.000000094 -0.000000382 0.000000051 20 6 -0.000000463 0.000002054 0.000000637 21 6 0.000000221 -0.000001589 0.000003593 22 6 0.000000581 -0.000002486 -0.000001765 23 6 -0.000000184 0.000001009 0.000000270 24 6 0.000000145 -0.000000418 -0.000001342 25 6 -0.000000214 0.000000238 0.000004686 26 6 0.000000344 -0.000001174 -0.000001613 27 6 -0.000000152 0.000001023 -0.000000955 28 6 0.000000151 -0.000000510 -0.000001564 29 6 -0.000000171 0.000001641 -0.000000674 30 6 -0.000000067 0.000000908 -0.000001068 31 6 -0.000000499 0.000001444 -0.000000755 32 1 0.000000290 -0.000001172 -0.000001730 33 1 0.000000209 -0.000001277 0.000001277 34 1 0.000000387 -0.000002185 0.000000921 35 1 -0.000000287 0.000001787 -0.000002115 36 1 -0.000000202 0.000001376 -0.000002390 37 1 -0.000000015 0.000000620 -0.000003537 38 1 -0.000000311 0.000001364 0.000001644 39 1 -0.000000526 0.000002565 0.000000767 40 1 0.000000238 -0.000001232 -0.000000188 41 1 -0.000000639 0.000003131 0.000000876 42 1 0.000000399 -0.000002591 0.000003280 43 1 0.000000736 -0.000003331 -0.000001974 44 1 -0.000000381 0.000001062 0.000005463 45 1 0.000000501 -0.000002282 -0.000001950 46 1 -0.000000304 0.000001590 -0.000000695 47 1 0.000000254 -0.000001143 -0.000001666 48 1 -0.000000547 0.000002743 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001490 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 0.000000035 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= 4.09D-11 DEPred=-1.63D-12 R=-2.51D+01 Trust test=-2.51D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00200 0.00278 0.00364 0.00530 Eigenvalues --- 0.00560 0.00988 0.01243 0.01494 0.01515 Eigenvalues --- 0.01818 0.01925 0.01971 0.02069 0.02077 Eigenvalues --- 0.02136 0.02143 0.02164 0.02175 0.02188 Eigenvalues --- 0.02195 0.02206 0.02212 0.02226 0.02240 Eigenvalues --- 0.02253 0.02270 0.02278 0.02312 0.02478 Eigenvalues --- 0.02520 0.02564 0.02911 0.03882 0.04360 Eigenvalues --- 0.04884 0.04962 0.05528 0.05618 0.05694 Eigenvalues --- 0.05840 0.05911 0.06505 0.06702 0.07006 Eigenvalues --- 0.07496 0.08146 0.08600 0.09348 0.12309 Eigenvalues --- 0.14541 0.14722 0.15819 0.15967 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16028 0.16095 0.16126 0.16997 0.17423 Eigenvalues --- 0.17862 0.18892 0.20173 0.21978 0.22250 Eigenvalues --- 0.22764 0.22924 0.23435 0.23879 0.24191 Eigenvalues --- 0.24271 0.24721 0.24854 0.24957 0.25008 Eigenvalues --- 0.25130 0.25739 0.25882 0.26690 0.27472 Eigenvalues --- 0.28293 0.28906 0.29444 0.30397 0.31252 Eigenvalues --- 0.32736 0.33049 0.33964 0.34447 0.34515 Eigenvalues --- 0.34526 0.34565 0.34840 0.35086 0.35305 Eigenvalues --- 0.35401 0.35418 0.35453 0.35470 0.35544 Eigenvalues --- 0.35585 0.35640 0.35791 0.35987 0.36041 Eigenvalues --- 0.36385 0.41199 0.41865 0.42467 0.42778 Eigenvalues --- 0.42978 0.44638 0.45241 0.45718 0.46309 Eigenvalues --- 0.46752 0.47048 0.47586 0.47681 0.47856 Eigenvalues --- 0.48809 0.49135 0.49946 0.50322 0.52469 Eigenvalues --- 0.53425 0.54308 0.56412 0.57163 0.61574 Eigenvalues --- 0.64656 0.66875 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.51802147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.89798962D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 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0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000048 0.000004 NO Predicted change in Energy=-1.767681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704291 2.570911 2 9 0 -3.564819 -1.109993 1.739307 3 9 0 -6.999553 -1.094715 -1.432816 4 8 0 -0.861949 0.278071 -1.256851 5 7 0 -2.124834 2.034344 0.723246 6 7 0 1.547884 -1.024381 0.235675 7 7 0 -1.821427 2.733847 -0.390109 8 7 0 -3.503555 3.733391 0.726747 9 7 0 8.642977 0.946344 -1.673444 10 6 0 -1.552120 -0.212993 -0.137303 11 6 0 -0.886020 -1.565479 0.263583 12 6 0 -1.425657 0.802108 1.021575 13 6 0 -3.028448 -0.454666 -0.474034 14 6 0 -0.803084 -2.517102 -0.931049 15 6 0 0.477277 -1.386083 0.874168 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505742 -0.250976 -1.770247 18 6 0 2.648434 -0.970089 1.060236 19 6 0 -5.297762 -1.109808 0.177558 20 6 0 -4.837589 -0.460811 -2.112654 21 6 0 -3.129637 2.640720 1.372377 22 6 0 2.400711 -1.306950 2.367871 23 6 0 -5.712833 -0.887134 -1.126576 24 6 0 3.943317 -0.567492 0.493730 25 6 0 -2.678052 3.740848 -0.344491 26 6 0 5.121874 -0.592169 1.253836 27 6 0 4.010150 -0.145577 -0.841798 28 6 0 6.330820 -0.203644 0.702328 29 6 0 5.214326 0.244593 -1.404751 30 6 0 6.383951 0.218545 -0.633790 31 6 0 7.629342 0.619714 -1.207267 32 1 0 -1.530002 -2.010462 1.028541 33 1 0 -0.367220 1.031175 1.170267 34 1 0 -1.840320 0.404080 1.947705 35 1 0 -0.145410 -2.104220 -1.697339 36 1 0 -1.793418 -2.677827 -1.364728 37 1 0 -0.405316 -3.484077 -0.612481 38 1 0 -1.056710 1.232912 -1.319132 39 1 0 -2.797723 0.074446 -2.524078 40 1 0 -5.986095 -1.444436 0.944382 41 1 0 -5.196006 -0.299703 -3.123036 42 1 0 -3.543975 2.261815 2.296378 43 1 0 3.083535 -1.339313 3.204849 44 1 0 -2.698153 4.503514 -1.110911 45 1 0 5.101904 -0.923587 2.286762 46 1 0 3.099339 -0.127664 -1.429656 47 1 0 7.236888 -0.227333 1.298253 48 1 0 5.255695 0.570954 -2.438527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433135 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064528 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329912 8.709047 3.119505 4.804412 7 N 5.922090 4.727465 6.523659 2.775369 1.349415 8 N 7.145101 4.948474 6.340058 4.780374 2.188069 9 N 9.346513 12.841560 15.776964 9.537493 11.084837 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662111 2.957580 6.378895 2.404913 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091202 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830075 3.017313 4.300358 16 C 5.223593 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650156 19 C 6.530187 2.332842 2.342995 4.864172 4.500104 20 C 7.395308 4.108404 2.353318 4.133286 4.650502 21 C 5.946297 3.793661 6.066204 4.199686 1.341154 22 C 1.711045 6.001786 10.141757 5.127949 5.860853 23 C 7.489513 3.588442 1.338851 4.990565 4.983032 24 C 3.976364 7.630064 11.123667 5.183637 6.606412 25 C 7.063493 5.353431 6.575903 4.015153 2.087647 26 C 4.700494 8.715645 12.425766 6.547291 7.726246 27 C 4.971127 8.060543 11.066334 4.908065 6.696226 28 C 6.074675 9.991019 13.529660 7.470366 8.746834 29 C 6.288427 9.423024 12.287123 6.078167 7.848239 30 C 6.761768 10.313807 13.471499 7.272882 8.805571 31 C 8.186360 11.703991 14.730740 8.498306 10.043505 32 H 2.768739 2.335918 6.067360 3.302529 4.099693 33 H 3.269594 3.890121 7.435274 2.588982 2.072530 34 H 3.396695 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948877 6.933134 2.526414 5.187009 36 H 4.785423 3.902691 5.441941 3.101065 5.164691 37 H 3.825411 4.598874 7.061584 3.844149 5.932442 38 H 5.198051 4.597158 6.383428 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322616 3.852155 40 H 6.933464 2.570280 2.607771 5.836894 5.201937 41 H 8.350777 5.192275 2.596473 4.753999 5.447362 42 H 5.850975 3.417579 6.092143 4.873801 2.130833 43 H 2.446576 6.811828 11.101191 6.171673 6.683339 44 H 7.998415 6.355022 7.067236 4.609480 3.128838 45 H 4.431605 8.685996 12.661351 7.040506 7.963647 46 H 4.900508 7.444346 10.145089 3.985761 6.049897 47 H 6.774615 10.846680 14.521961 8.507359 9.648194 48 H 7.112148 9.903602 12.408747 6.237604 8.161527 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607157 10.693262 12.691209 0.000000 10 C 3.226064 2.969900 4.486494 10.375153 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424074 1.545775 13 C 4.665949 3.410360 4.382628 11.816242 1.533407 14 C 3.019355 5.376068 7.007817 10.088343 2.549511 15 C 1.297959 4.884287 6.486738 8.866182 2.552972 16 C 5.516728 4.293472 4.650961 12.916642 2.574844 17 C 5.491904 3.694707 4.702144 12.207961 2.546485 18 C 1.376248 5.983502 7.751188 6.861506 4.433052 19 C 6.846425 5.213524 5.193974 14.212606 3.864356 20 C 6.826897 4.719135 5.237669 13.560923 3.841579 21 C 6.050146 2.196917 1.323096 12.277719 3.593240 22 C 2.313745 6.462271 7.934651 7.770164 4.805987 23 C 7.388679 5.366277 5.446555 14.482748 4.329510 24 C 2.452232 6.701662 8.602778 5.392138 5.542896 25 C 6.395509 1.322853 1.352428 11.736314 4.116249 26 C 3.741239 7.872380 9.663660 4.830544 6.827975 27 C 2.827720 6.519386 8.600145 4.831874 5.607112 28 C 4.875229 8.733922 10.593195 3.508965 7.927535 29 C 4.212374 7.531779 9.628938 3.510028 6.899319 30 C 5.068370 8.585706 10.581492 2.591095 7.963287 31 C 6.462914 9.718762 11.720784 1.162525 9.281027 32 H 3.327818 4.960440 6.080941 10.933112 2.142563 33 H 2.960810 2.729209 4.163566 9.448679 2.159093 34 H 4.056041 3.300537 3.916810 11.104336 2.193421 35 H 2.787443 5.284389 7.157585 9.302809 2.826532 36 H 4.057028 5.498808 6.957195 11.052071 2.764092 37 H 3.253376 6.381018 7.967713 10.130443 3.498705 38 H 3.781099 1.923716 4.052785 9.710386 1.932044 39 H 5.263835 3.546744 4.945093 11.505364 2.707553 40 H 7.578889 6.048419 5.746326 15.052528 4.727222 41 H 7.568761 5.297084 5.826754 13.970375 4.711690 42 H 6.400985 3.226019 2.151955 12.884555 4.001870 43 H 3.357589 7.319358 8.675429 7.741407 5.824764 44 H 7.099278 2.102362 2.149127 11.899207 4.950428 45 H 4.104653 8.274960 9.908330 5.631969 7.117378 46 H 2.446312 5.786436 7.947077 5.651977 4.828408 47 H 5.842014 9.678441 11.461721 3.490787 8.905486 48 H 4.841933 7.678526 9.835874 3.492843 7.228869 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567538 3.637307 1.396233 3.625458 4.913842 18 C 3.671718 4.443016 5.903104 4.274510 2.218467 19 C 4.436046 4.400112 2.450218 4.838555 5.823459 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894421 2.531226 3.605675 6.109153 5.428921 22 C 3.911198 4.571841 6.186969 4.755170 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524523 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166257 6.698367 8.332599 6.601834 4.727233 27 C 5.216366 5.823939 7.054974 5.366500 4.118809 28 C 7.357301 7.827924 9.436246 7.675454 5.974249 29 C 6.578292 7.091350 8.324573 6.637814 5.503835 30 C 7.539263 8.004420 9.437796 7.695816 6.303773 31 C 8.913465 9.327057 10.736871 9.001206 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756996 3.870880 2.129759 3.637643 4.940329 40 H 5.146738 5.084340 3.426256 5.615288 6.464018 41 H 5.625598 5.710282 3.426299 5.386969 7.024529 42 H 5.083814 2.871087 3.914105 6.384890 5.612514 43 H 4.945661 5.448411 7.188402 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352992 6.869335 8.599099 6.911040 4.857622 46 H 4.562615 5.229588 6.210468 4.602926 3.710314 47 H 8.297157 8.727885 10.419683 8.651819 6.871308 48 H 7.041761 7.527695 8.575439 6.965442 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736474 4.287125 6.820666 4.493864 4.968102 22 C 6.653915 7.288709 1.372863 8.006424 8.554767 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791935 1.469603 9.262376 9.160182 25 C 4.871494 4.318854 7.248285 5.537533 5.044198 26 C 9.122897 9.148620 2.509624 10.487857 10.513868 27 C 8.113234 7.573754 2.480287 9.413079 8.944101 28 C 10.318464 10.142673 3.778293 11.675634 11.520574 29 C 9.433844 8.741782 3.759709 10.716440 10.101471 30 C 10.463312 9.965842 4.270440 11.784957 11.338938 31 C 11.808583 11.183252 5.698990 13.115601 12.546379 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620958 5.466217 5.743500 34 H 2.891718 4.126244 4.777536 4.168834 5.120368 35 H 4.553602 3.838184 4.086079 5.572326 4.988970 36 H 3.356486 2.997683 5.341056 4.137361 3.839470 37 H 4.534308 4.626662 4.294590 5.495210 5.570969 38 H 4.016371 2.898824 4.923688 5.070989 4.218224 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665865 4.780483 7.093602 4.351207 5.340945 43 H 7.572330 8.327942 2.219236 8.914219 9.580804 44 H 5.757950 4.867452 7.953628 6.318820 5.497744 45 H 9.245003 9.539564 2.743363 10.613033 10.879455 46 H 7.351415 6.615006 2.666937 8.605756 7.973224 47 H 11.249321 11.172302 4.654272 12.615552 12.549175 48 H 9.774645 8.825244 4.627522 11.002013 10.151113 21 22 23 24 25 21 C 0.000000 22 C 6.867304 0.000000 23 C 5.036211 8.844038 0.000000 24 C 7.816094 2.537486 9.796367 0.000000 25 C 2.088504 7.657089 5.589254 7.943987 0.000000 26 C 8.863017 3.026007 11.097038 1.402629 9.064686 27 C 7.977631 3.773733 9.755378 1.402182 7.751365 28 C 9.901496 4.408750 12.200886 2.424060 9.890127 29 C 9.114581 4.955441 10.989130 2.424702 8.696987 30 C 10.019980 5.215678 12.157201 2.801044 9.726778 31 C 11.246985 6.620591 13.427238 4.229613 10.804084 32 H 4.930573 4.211798 4.837610 5.685544 6.023355 33 H 3.203504 3.816088 6.126253 4.646952 3.869982 34 H 2.644977 4.592440 5.110263 6.042222 4.134003 35 H 6.390870 4.862541 5.727414 4.886717 6.512241 36 H 6.128962 5.779474 4.315682 6.388859 6.559181 37 H 6.991046 4.636395 5.931117 5.351708 7.578699 38 H 3.677387 5.656735 5.119683 5.614997 3.141404 39 H 4.677424 7.270704 3.372761 7.413560 4.267016 40 H 5.003102 8.507864 2.161972 9.978244 6.284227 41 H 5.755406 9.427338 2.144303 9.832595 5.512391 42 H 1.081213 6.934010 5.131904 8.204514 3.148262 43 H 7.602771 1.080661 9.815386 2.947050 8.461781 44 H 3.134150 8.477136 6.176376 8.508766 1.081417 45 H 9.016577 2.729467 11.340667 2.164276 9.445007 46 H 7.369904 4.037326 8.850030 2.145964 7.037131 47 H 10.756211 5.069345 13.191300 3.407429 10.805142 48 H 9.440377 5.897365 11.142524 3.408302 8.796451 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805129 6.137528 8.072393 7.516126 8.388234 33 H 5.724717 4.959286 6.826967 6.197022 7.035147 34 H 7.067257 6.504725 8.287812 7.812325 8.621900 35 H 6.224148 4.672999 7.163250 5.859121 7.011343 36 H 7.682976 6.353516 8.740569 7.592801 8.705895 37 H 6.511229 5.540263 7.606937 6.790511 7.733305 38 H 6.937290 5.272680 7.792663 6.349016 7.540694 39 H 8.799831 7.016097 9.685934 8.091648 9.375344 40 H 11.144914 10.237304 12.381622 11.568089 12.580706 41 H 11.211654 9.485837 12.145384 10.565215 11.855814 42 H 9.183086 8.526927 10.301993 9.719844 10.551045 43 H 2.918820 4.319604 4.254083 5.319535 5.296680 44 H 9.628647 8.166260 10.342511 8.990666 10.053518 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148101 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352662 3.259403 0.000000 34 H 9.983729 2.602147 1.779798 0.000000 35 H 8.252682 3.058808 4.254770 4.738209 0.000000 36 H 9.984337 2.498500 4.713485 4.524662 1.776397 37 H 9.041603 2.475765 4.854600 4.871503 1.774394 38 H 8.708388 4.031755 2.590985 3.460236 3.479936 39 H 10.524019 4.309880 4.524474 4.584989 3.530559 40 H 13.938093 4.492687 6.144220 4.648776 6.444192 41 H 13.000194 5.796712 6.597034 6.121139 5.549541 42 H 11.824341 4.890383 3.588088 2.544640 6.823656 43 H 6.630907 5.145044 4.654723 5.372539 5.919680 44 H 11.034054 6.955121 4.763839 5.186171 7.107921 45 H 4.580170 6.837148 5.914302 7.076166 6.693374 46 H 4.596624 5.569422 4.485481 6.007457 3.808782 47 H 2.673788 8.950455 7.708610 9.122290 8.185023 48 H 2.674431 8.045492 6.697190 8.343878 6.072713 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942852 6.142398 6.049010 4.950044 0.000000 41 H 4.508295 6.276451 4.768306 2.500100 4.298667 42 H 6.392825 7.164350 4.507443 5.345865 4.639843 43 H 6.815962 5.598580 6.650142 8.331178 9.347671 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997263 6.729873 7.455299 9.302922 11.181100 46 H 5.517846 4.920964 4.374486 6.001162 9.482355 47 H 9.728454 8.524116 8.818548 10.742192 13.283593 48 H 7.835663 7.198942 6.444974 8.069162 11.911495 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472522 7.597192 0.000000 44 H 5.775708 4.165363 9.283982 0.000000 45 H 11.649124 9.214016 2.255998 10.091506 0.000000 46 H 8.468169 7.982892 4.790301 7.427000 4.295989 47 H 13.195828 11.109415 4.703398 11.264547 2.453584 48 H 10.510216 10.134718 6.341537 8.971693 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334073972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000002 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3208 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000584 -0.000002691 -0.000001898 2 9 0.000000392 -0.000001995 -0.000000406 3 9 -0.000000289 0.000001258 0.000000390 4 8 -0.000000183 0.000001267 0.000000515 5 7 0.000000074 -0.000000844 0.000002646 6 7 0.000000140 -0.000000221 -0.000001374 7 7 -0.000000046 0.000000352 0.000003449 8 7 -0.000000000 -0.000000839 0.000004816 9 7 -0.000000365 0.000002065 -0.000000732 10 6 -0.000000042 0.000000110 0.000000224 11 6 0.000000156 -0.000000441 -0.000001378 12 6 0.000000177 -0.000001116 0.000001258 13 6 -0.000000122 0.000000361 0.000000224 14 6 -0.000000136 0.000000921 -0.000002438 15 6 0.000000170 -0.000000897 -0.000001390 16 6 0.000000130 -0.000000676 0.000000048 17 6 -0.000000369 0.000001746 0.000000551 18 6 0.000000227 -0.000001056 -0.000001471 19 6 0.000000122 -0.000000394 0.000000068 20 6 -0.000000437 0.000002066 0.000000615 21 6 0.000000209 -0.000001615 0.000003536 22 6 0.000000582 -0.000002464 -0.000001815 23 6 -0.000000181 0.000001001 0.000000320 24 6 0.000000122 -0.000000409 -0.000001331 25 6 -0.000000281 0.000000135 0.000004707 26 6 0.000000303 -0.000001201 -0.000001573 27 6 -0.000000186 0.000001034 -0.000000948 28 6 0.000000164 -0.000000608 -0.000001370 29 6 -0.000000392 0.000001684 -0.000000772 30 6 -0.000000144 0.000000873 -0.000001033 31 6 -0.000000231 0.000001533 -0.000000854 32 1 0.000000287 -0.000001157 -0.000001737 33 1 0.000000212 -0.000001293 0.000001270 34 1 0.000000391 -0.000002142 0.000000894 35 1 -0.000000277 0.000001788 -0.000002134 36 1 -0.000000184 0.000001379 -0.000002384 37 1 -0.000000021 0.000000625 -0.000003534 38 1 -0.000000340 0.000001370 0.000001626 39 1 -0.000000536 0.000002574 0.000000768 40 1 0.000000241 -0.000001239 -0.000000183 41 1 -0.000000649 0.000003130 0.000000857 42 1 0.000000394 -0.000002579 0.000003262 43 1 0.000000720 -0.000003370 -0.000002005 44 1 -0.000000378 0.000001053 0.000005475 45 1 0.000000515 -0.000002300 -0.000001986 46 1 -0.000000277 0.000001632 -0.000000691 47 1 0.000000295 -0.000001183 -0.000001663 48 1 -0.000000540 0.000002773 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005475 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= -4.87D-11 DEPred=-1.77D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00097 0.00219 0.00282 0.00363 0.00536 Eigenvalues --- 0.00567 0.00988 0.01248 0.01508 0.01523 Eigenvalues --- 0.01818 0.01924 0.01960 0.02069 0.02077 Eigenvalues --- 0.02136 0.02143 0.02160 0.02175 0.02190 Eigenvalues --- 0.02195 0.02206 0.02212 0.02227 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02311 0.02477 Eigenvalues --- 0.02520 0.02558 0.02912 0.03880 0.04266 Eigenvalues --- 0.04888 0.04952 0.05525 0.05618 0.05693 Eigenvalues --- 0.05843 0.05902 0.06544 0.06703 0.06998 Eigenvalues --- 0.07431 0.08149 0.08595 0.09354 0.12351 Eigenvalues --- 0.14600 0.14718 0.15821 0.15966 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16031 0.16098 0.16126 0.16979 0.17426 Eigenvalues --- 0.17866 0.18883 0.20286 0.21972 0.22205 Eigenvalues --- 0.22770 0.22849 0.23432 0.23890 0.24166 Eigenvalues --- 0.24274 0.24720 0.24855 0.24971 0.25009 Eigenvalues --- 0.25146 0.25738 0.25884 0.26691 0.27484 Eigenvalues --- 0.28313 0.28890 0.29438 0.30388 0.31164 Eigenvalues --- 0.32703 0.33059 0.33945 0.34447 0.34514 Eigenvalues --- 0.34526 0.34564 0.34835 0.35086 0.35264 Eigenvalues --- 0.35402 0.35416 0.35455 0.35470 0.35545 Eigenvalues --- 0.35584 0.35639 0.35784 0.35978 0.36038 Eigenvalues --- 0.36371 0.41249 0.41909 0.42462 0.42718 Eigenvalues --- 0.42979 0.44603 0.45214 0.45719 0.46292 Eigenvalues --- 0.46744 0.46954 0.47601 0.47681 0.47838 Eigenvalues --- 0.48799 0.49133 0.49845 0.50430 0.52460 Eigenvalues --- 0.53450 0.54281 0.56461 0.57117 0.61381 Eigenvalues --- 0.64704 0.66924 1.26685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.75582425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51804 0.48196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 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1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 -0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 -0.00000 0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00001 0.00000 -0.00000 2.10651 D14 -2.09125 -0.00000 -0.00001 0.00001 -0.00000 -2.09125 D15 -0.03080 -0.00000 -0.00001 0.00001 -0.00000 -0.03081 D16 -0.00585 0.00000 -0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 -0.00000 0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12278 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D30 -0.91896 -0.00000 -0.00000 0.00000 0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 0.00000 0.00000 1.24784 D32 -2.98658 0.00000 -0.00000 0.00000 0.00000 -2.98658 D33 -2.98953 -0.00000 -0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 -0.00000 -0.00000 0.00000 0.00000 -0.82274 D35 1.22603 -0.00000 -0.00000 0.00000 0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 0.00000 0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 -0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 -0.00000 0.00000 -3.06330 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 -0.00000 0.00000 0.00000 -3.09214 D49 0.05438 -0.00000 -0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 -0.00000 0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 -0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 -0.00000 -0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 -0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 -0.00000 0.00000 0.00000 1.12604 D55 -0.97612 0.00000 -0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 0.00000 -0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 -0.00000 -0.00000 0.00000 0.00000 -1.06837 D58 3.11265 -0.00000 -0.00000 0.00000 0.00000 3.11266 D59 1.02316 -0.00000 -0.00000 0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 -0.00000 0.00000 0.00000 -3.11750 D61 1.06352 -0.00000 -0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 -0.00000 0.00000 0.00000 -1.02598 D63 1.92544 0.00000 -0.00000 0.00001 0.00001 1.92545 D64 -1.24355 0.00000 -0.00001 0.00001 0.00001 -1.24354 D65 -2.17936 0.00000 -0.00000 0.00001 0.00001 -2.17936 D66 0.93484 -0.00000 -0.00001 0.00001 0.00001 0.93484 D67 -0.11275 0.00000 -0.00000 0.00001 0.00001 -0.11274 D68 3.00145 -0.00000 -0.00001 0.00001 0.00001 3.00146 D69 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 -0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 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0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D102 0.01130 0.00000 0.00000 0.00000 0.00001 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00000 0.00000 0.00001 -3.13079 D105 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D112 -0.00552 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 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=-1.509783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704293 2.570917 2 9 0 -3.564818 -1.109981 1.739313 3 9 0 -6.999554 -1.094721 -1.432809 4 8 0 -0.861948 0.278060 -1.256855 5 7 0 -2.124830 2.034347 0.723232 6 7 0 1.547882 -1.024380 0.235680 7 7 0 -1.821420 2.733844 -0.390126 8 7 0 -3.503550 3.733395 0.726721 9 7 0 8.642970 0.946363 -1.673439 10 6 0 -1.552119 -0.212996 -0.137303 11 6 0 -0.886021 -1.565480 0.263591 12 6 0 -1.425654 0.802112 1.021568 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803086 -2.517111 -0.931035 15 6 0 0.477277 -1.386082 0.874175 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505742 -0.250987 -1.770246 18 6 0 2.648434 -0.970091 1.060239 19 6 0 -5.297762 -1.109804 0.177564 20 6 0 -4.837589 -0.460823 -2.112652 21 6 0 -3.129634 2.640728 1.372358 22 6 0 2.400714 -1.306953 2.367874 23 6 0 -5.712833 -0.887138 -1.126571 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678046 3.740845 -0.344516 26 6 0 5.121883 -0.592224 1.253821 27 6 0 4.010137 -0.145518 -0.841778 28 6 0 6.330828 -0.203694 0.702313 29 6 0 5.214312 0.244657 -1.404730 30 6 0 6.383947 0.218555 -0.633786 31 6 0 7.629336 0.619729 -1.207262 32 1 0 -1.530004 -2.010457 1.028552 33 1 0 -0.367217 1.031179 1.170259 34 1 0 -1.840318 0.404090 1.947700 35 1 0 -0.145411 -2.104235 -1.697327 36 1 0 -1.793421 -2.677836 -1.364714 37 1 0 -0.405321 -3.484084 -0.612460 38 1 0 -1.056708 1.232901 -1.319142 39 1 0 -2.797722 0.074429 -2.524080 40 1 0 -5.986096 -1.444427 0.944391 41 1 0 -5.196006 -0.299722 -3.123035 42 1 0 -3.543973 2.261829 2.296361 43 1 0 3.083538 -1.339314 3.204852 44 1 0 -2.698146 4.503506 -1.110940 45 1 0 5.101921 -0.923692 2.286731 46 1 0 3.099318 -0.127565 -1.429622 47 1 0 7.236904 -0.227426 1.298225 48 1 0 5.255672 0.571064 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064538 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922098 4.727466 6.523661 2.775370 1.349415 8 N 7.145112 4.948473 6.340057 4.780374 2.188069 9 N 9.346512 12.841555 15.776961 9.537487 11.084821 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091202 6.377397 2.814712 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387435 5.650156 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793660 6.066203 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123665 5.183636 6.606408 25 C 7.063502 5.353431 6.575904 4.015153 2.087647 26 C 4.700494 8.715650 12.425769 6.547299 7.726270 27 C 4.971126 8.060532 11.066328 4.908047 6.696185 28 C 6.074675 9.991023 13.529662 7.470372 8.746851 29 C 6.288426 9.423013 12.287117 6.078151 7.848198 30 C 6.761767 10.313803 13.471497 7.272878 8.805559 31 C 8.186359 11.703987 14.730738 8.498301 10.043491 32 H 2.768739 2.335917 6.067359 3.302529 4.099693 33 H 3.269604 3.890121 7.435274 2.588982 2.072530 34 H 3.396704 2.304287 6.347597 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526414 5.187009 36 H 4.785420 3.902692 5.441940 3.101064 5.164690 37 H 3.825404 4.598873 7.061582 3.844149 5.932442 38 H 5.198057 4.597158 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322616 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417577 6.092140 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683347 44 H 7.998424 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686008 12.661356 7.040522 7.963696 46 H 4.900507 7.444327 10.145079 3.985726 6.049824 47 H 6.774614 10.846689 14.521965 8.507370 9.648227 48 H 7.112147 9.903585 12.408739 6.237579 8.161464 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253000 0.000000 9 N 7.607158 10.693243 12.691189 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424062 1.545775 13 C 4.665947 3.410362 4.382627 11.816238 1.533408 14 C 3.019357 5.376068 7.007816 10.088350 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650960 12.916638 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983501 7.751188 6.861506 4.433052 19 C 6.846423 5.213526 5.193973 14.212602 3.864356 20 C 6.826896 4.719138 5.237668 13.560921 3.841579 21 C 6.050141 2.196917 1.323096 12.277702 3.593239 22 C 2.313746 6.462277 7.934660 7.770162 4.805990 23 C 7.388677 5.366279 5.446554 14.482745 4.329510 24 C 2.452232 6.701657 8.602774 5.392137 5.542894 25 C 6.395503 1.322853 1.352428 11.736293 4.116249 26 C 3.741237 7.872405 9.663690 4.830544 6.827983 27 C 2.827723 6.519339 8.600096 4.831874 5.607097 28 C 4.875227 8.733940 10.593217 3.508965 7.927540 29 C 4.212376 7.531733 9.628888 3.510028 6.899305 30 C 5.068370 8.585691 10.581478 2.591095 7.963283 31 C 6.462915 9.718745 11.720766 1.162525 9.281022 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960804 2.729208 4.163566 9.448666 2.159093 34 H 4.056037 3.300537 3.916810 11.104326 2.193421 35 H 2.787444 5.284390 7.157585 9.302815 2.826532 36 H 4.057029 5.498808 6.957193 11.052077 2.764092 37 H 3.253381 6.381018 7.967712 10.130455 3.498705 38 H 3.781095 1.923716 4.052785 9.710375 1.932044 39 H 5.263833 3.546747 4.945092 11.505360 2.707553 40 H 7.578887 6.048421 5.746325 15.052524 4.727222 41 H 7.568760 5.297087 5.826754 13.970373 4.711690 42 H 6.400981 3.226019 2.151955 12.884539 4.001869 43 H 3.357589 7.319365 8.675439 7.741404 5.824767 44 H 7.099272 2.102362 2.149127 11.899184 4.950428 45 H 4.104648 8.275010 9.908392 5.631970 7.117393 46 H 2.446317 5.786353 7.946993 5.651977 4.828380 47 H 5.842012 9.678475 11.461765 3.490787 8.905497 48 H 4.841936 7.678453 9.835795 3.492842 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565992 7.039516 5.325346 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698385 8.332604 6.601821 4.727231 27 C 5.216368 5.823907 7.054962 5.366520 4.118810 28 C 7.357299 7.827936 9.436250 7.675444 5.974248 29 C 6.578294 7.091321 8.324562 6.637833 5.503837 30 C 7.539264 8.004411 9.437792 7.695821 6.303773 31 C 8.913465 9.327047 10.736867 9.001212 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180702 3.539692 1.090966 2.741552 36 H 2.170735 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625598 5.710282 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914104 6.384889 5.612514 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009816 7.274110 6.979344 45 H 6.352986 6.869372 8.599110 6.911013 4.857618 46 H 4.562620 5.229533 6.210448 4.602964 3.710317 47 H 8.297154 8.727909 10.419692 8.651802 6.871307 48 H 7.041765 7.527650 8.575422 6.965471 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287124 6.820667 4.493863 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262374 9.160181 25 C 4.871494 4.318855 7.248285 5.537534 5.044199 26 C 9.122902 9.148625 2.509623 10.487861 10.513872 27 C 8.113224 7.573745 2.480287 9.413070 8.944093 28 C 10.318467 10.142676 3.778293 11.675637 11.520576 29 C 9.433834 8.741773 3.759709 10.716432 10.101463 30 C 10.463309 9.965839 4.270439 11.784954 11.338936 31 C 11.808579 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851305 4.306125 3.966277 4.817535 33 H 4.135217 4.487856 3.620958 5.466216 5.743501 34 H 2.891718 4.126244 4.777537 4.168834 5.120368 35 H 4.553603 3.838185 4.086077 5.572327 4.988971 36 H 3.356486 2.997682 5.341055 4.137361 3.839469 37 H 4.534307 4.626662 4.294590 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780481 7.093603 4.351205 5.340943 43 H 7.572333 8.327945 2.219235 8.914221 9.580806 44 H 5.757950 4.867453 7.953628 6.318821 5.497746 45 H 9.245013 9.539573 2.743362 10.613040 10.879461 46 H 7.351398 6.614989 2.666938 8.605742 7.973211 47 H 11.249329 11.172309 4.654271 12.615558 12.549180 48 H 9.774630 8.825230 4.627522 11.002001 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816090 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943982 0.000000 26 C 8.863045 3.026007 11.097041 1.402629 9.064715 27 C 7.977587 3.773731 9.755371 1.402182 7.751315 28 C 9.901516 4.408750 12.200889 2.424060 9.890149 29 C 9.114538 4.955439 10.989123 2.424701 8.696936 30 C 10.019967 5.215677 12.157199 2.801044 9.726763 31 C 11.246969 6.620589 13.427236 4.229613 10.804065 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816095 6.126253 4.646948 3.869982 34 H 2.644977 4.592447 5.110263 6.042219 4.134003 35 H 6.390870 4.862537 5.727415 4.886718 6.512242 36 H 6.128960 5.779472 4.315682 6.388860 6.559180 37 H 6.991045 4.636391 5.931115 5.351711 7.578699 38 H 3.677386 5.656740 5.119683 5.614994 3.141403 39 H 4.677423 7.270707 3.372761 7.413559 4.267017 40 H 5.003101 8.507865 2.161972 9.978242 6.284228 41 H 5.755406 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934019 5.131901 8.204511 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461790 44 H 3.134150 8.477143 6.176377 8.508760 1.081417 45 H 9.016633 2.729468 11.340674 2.164275 9.445065 46 H 7.369829 4.037324 8.850017 2.145964 7.037044 47 H 10.756249 5.069346 13.191306 3.407429 10.805184 48 H 9.440309 5.897363 11.142513 3.408302 8.796369 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724739 4.959248 6.826982 6.196987 7.035136 34 H 7.067274 6.504697 8.287823 7.812299 8.621892 35 H 6.224134 4.673020 7.163239 5.859141 7.011346 36 H 7.682964 6.353533 8.740561 7.592818 8.705899 37 H 6.511209 5.540296 7.606923 6.790543 7.733314 38 H 6.937305 5.272650 7.792674 6.348987 7.540686 39 H 8.799836 7.016087 9.685938 8.091638 9.375342 40 H 11.144918 10.237296 12.381625 11.568081 12.580703 41 H 11.211657 9.485831 12.145386 10.565209 11.855812 42 H 9.183113 8.526888 10.302013 9.719805 10.551034 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628676 8.166207 10.342533 8.990611 10.053501 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352650 3.259403 0.000000 34 H 9.983719 2.602147 1.779798 0.000000 35 H 8.252687 3.058808 4.254769 4.738209 0.000000 36 H 9.984342 2.498501 4.713485 4.524661 1.776397 37 H 9.041614 2.475764 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479937 39 H 10.524016 4.309879 4.524474 4.584989 3.530560 40 H 13.938090 4.492686 6.144220 4.648776 6.444193 41 H 13.000192 5.796711 6.597035 6.121139 5.549542 42 H 11.824327 4.890382 3.588089 2.544640 6.823655 43 H 6.630904 5.145045 4.654731 5.372546 5.919677 44 H 11.034033 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914347 7.076202 6.693347 46 H 4.596624 5.569428 4.485413 6.007410 3.808826 47 H 2.673788 8.950452 7.708639 9.122312 8.185005 48 H 2.674430 8.045498 6.697138 8.343838 6.072746 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150828 4.694773 2.413518 0.000000 40 H 4.942852 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392824 7.164349 4.507443 5.345864 4.639840 43 H 6.815960 5.598575 6.650146 8.331180 9.347673 44 H 7.242555 8.325090 3.665314 4.650119 7.100205 45 H 7.997238 6.729831 7.455328 9.302931 11.181107 46 H 5.517880 4.921023 4.374429 6.001144 9.482342 47 H 9.728438 8.524091 8.818569 10.742200 13.283599 48 H 7.835691 7.198990 6.444929 8.069147 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472524 7.597203 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649129 9.214072 2.256005 10.091565 0.000000 46 H 8.468157 7.982823 4.790296 7.426908 4.295989 47 H 13.195833 11.109454 4.703399 11.264590 2.453585 48 H 10.510206 10.134656 6.341532 8.971605 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335714914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000550 -0.000002779 -0.000001752 2 9 0.000000415 -0.000002016 -0.000000291 3 9 -0.000000211 0.000001274 0.000000403 4 8 -0.000000249 0.000001261 0.000000588 5 7 0.000000092 -0.000000927 0.000002790 6 7 0.000000021 -0.000000267 -0.000001206 7 7 -0.000000102 0.000000481 0.000003157 8 7 0.000000130 -0.000001097 0.000004839 9 7 -0.000000491 0.000002020 -0.000000666 10 6 0.000000019 0.000000076 0.000000118 11 6 0.000000123 -0.000000376 -0.000001392 12 6 0.000000252 -0.000001316 0.000001231 13 6 0.000000006 0.000000412 0.000000312 14 6 -0.000000111 0.000000968 -0.000002421 15 6 0.000000426 -0.000000840 -0.000001662 16 6 0.000000091 -0.000000663 0.000000018 17 6 -0.000000456 0.000001754 0.000000430 18 6 0.000000177 -0.000001049 -0.000001670 19 6 -0.000000004 -0.000000396 -0.000000052 20 6 -0.000000431 0.000002061 0.000000652 21 6 -0.000000061 -0.000001320 0.000003602 22 6 0.000000564 -0.000002448 -0.000001799 23 6 -0.000000205 0.000000984 0.000000360 24 6 0.000000148 -0.000000420 -0.000001271 25 6 -0.000000233 0.000000234 0.000004741 26 6 0.000000218 -0.000001179 -0.000001620 27 6 -0.000000228 0.000000977 -0.000000873 28 6 0.000000105 -0.000000593 -0.000001301 29 6 -0.000000416 0.000001638 -0.000000831 30 6 -0.000000245 0.000000834 -0.000000966 31 6 0.000000106 0.000001651 -0.000001026 32 1 0.000000264 -0.000001180 -0.000001708 33 1 0.000000246 -0.000001266 0.000001268 34 1 0.000000367 -0.000002165 0.000000953 35 1 -0.000000290 0.000001780 -0.000002112 36 1 -0.000000200 0.000001370 -0.000002384 37 1 -0.000000010 0.000000624 -0.000003541 38 1 -0.000000345 0.000001372 0.000001641 39 1 -0.000000516 0.000002586 0.000000764 40 1 0.000000270 -0.000001234 -0.000000176 41 1 -0.000000633 0.000003134 0.000000881 42 1 0.000000439 -0.000002610 0.000003229 43 1 0.000000730 -0.000003340 -0.000001959 44 1 -0.000000376 0.000001048 0.000005482 45 1 0.000000523 -0.000002260 -0.000001975 46 1 -0.000000279 0.000001590 -0.000000703 47 1 0.000000325 -0.000001137 -0.000001654 48 1 -0.000000512 0.000002749 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000052 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 4.05D-11 DEPred=-1.51D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00159 0.00291 0.00365 0.00542 Eigenvalues --- 0.00564 0.00991 0.01254 0.01505 0.01518 Eigenvalues --- 0.01817 0.01925 0.01975 0.02069 0.02077 Eigenvalues --- 0.02136 0.02144 0.02166 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02211 0.02231 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02488 Eigenvalues --- 0.02521 0.02563 0.02911 0.03892 0.04155 Eigenvalues --- 0.04896 0.04971 0.05533 0.05620 0.05695 Eigenvalues --- 0.05827 0.05912 0.06540 0.06700 0.07000 Eigenvalues --- 0.07452 0.08194 0.08599 0.09366 0.12394 Eigenvalues --- 0.14642 0.14924 0.15803 0.15968 0.15991 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16012 Eigenvalues --- 0.16021 0.16095 0.16132 0.16878 0.17469 Eigenvalues --- 0.17953 0.18902 0.20120 0.21979 0.22289 Eigenvalues --- 0.22760 0.23051 0.23419 0.23946 0.24227 Eigenvalues --- 0.24312 0.24726 0.24863 0.24979 0.25010 Eigenvalues --- 0.25183 0.25770 0.25888 0.26724 0.27462 Eigenvalues --- 0.28333 0.28915 0.29435 0.30515 0.31173 Eigenvalues --- 0.32742 0.33075 0.34045 0.34449 0.34516 Eigenvalues --- 0.34553 0.34595 0.34836 0.35076 0.35312 Eigenvalues --- 0.35405 0.35417 0.35447 0.35479 0.35548 Eigenvalues --- 0.35583 0.35644 0.35788 0.35970 0.36050 Eigenvalues --- 0.36448 0.41206 0.41962 0.42461 0.42825 Eigenvalues --- 0.43065 0.44737 0.45209 0.45702 0.46381 Eigenvalues --- 0.46748 0.47072 0.47582 0.47678 0.47845 Eigenvalues --- 0.48835 0.49140 0.50031 0.50323 0.52480 Eigenvalues --- 0.53493 0.54422 0.56442 0.57172 0.61469 Eigenvalues --- 0.64663 0.66868 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.91299445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42047 0.57953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 -0.00000 0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.643933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704268 2.570921 2 9 0 -3.564822 -1.109994 1.739306 3 9 0 -6.999546 -1.094729 -1.432829 4 8 0 -0.861947 0.278078 -1.256843 5 7 0 -2.124845 2.034347 0.723249 6 7 0 1.547886 -1.024376 0.235679 7 7 0 -1.821433 2.733853 -0.390103 8 7 0 -3.503578 3.733385 0.726740 9 7 0 8.642983 0.946321 -1.673457 10 6 0 -1.552120 -0.212988 -0.137297 11 6 0 -0.886018 -1.565472 0.263591 12 6 0 -1.425665 0.802114 1.021581 13 6 0 -3.028446 -0.454665 -0.474034 14 6 0 -0.803080 -2.517097 -0.931038 15 6 0 0.477280 -1.386071 0.874175 16 6 0 -3.962272 -0.887633 0.467553 17 6 0 -3.505736 -0.250976 -1.770248 18 6 0 2.648438 -0.970081 1.060238 19 6 0 -5.297760 -1.109815 0.177550 20 6 0 -4.837582 -0.460816 -2.112660 21 6 0 -3.129659 2.640716 1.372372 22 6 0 2.400715 -1.306933 2.367876 23 6 0 -5.712828 -0.887142 -1.126585 24 6 0 3.943321 -0.567491 0.493729 25 6 0 -2.678066 3.740848 -0.344492 26 6 0 5.121884 -0.592196 1.253826 27 6 0 4.010149 -0.145555 -0.841793 28 6 0 6.330830 -0.203677 0.702315 29 6 0 5.214325 0.244609 -1.404749 30 6 0 6.383956 0.218533 -0.633796 31 6 0 7.629348 0.619696 -1.207277 32 1 0 -1.529999 -2.010454 1.028550 33 1 0 -0.367229 1.031185 1.170276 34 1 0 -1.840330 0.404085 1.947709 35 1 0 -0.145408 -2.104215 -1.697330 36 1 0 -1.793414 -2.677826 -1.364717 37 1 0 -0.405309 -3.484070 -0.612469 38 1 0 -1.056710 1.232918 -1.319125 39 1 0 -2.797716 0.074448 -2.524077 40 1 0 -5.986095 -1.444446 0.944372 41 1 0 -5.195996 -0.299710 -3.123043 42 1 0 -3.544001 2.261807 2.296369 43 1 0 3.083539 -1.339290 3.204854 44 1 0 -2.698166 4.503515 -1.110911 45 1 0 5.101917 -0.923634 2.286746 46 1 0 3.099334 -0.127622 -1.429643 47 1 0 7.236902 -0.227388 1.298233 48 1 0 5.255690 0.570987 -2.438519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064525 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329917 8.709045 3.119504 4.804422 7 N 5.922084 4.727467 6.523663 2.775371 1.349415 8 N 7.145099 4.948471 6.340049 4.780372 2.188069 9 N 9.346513 12.841569 15.776961 9.537495 11.084861 10 C 3.853952 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662108 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915734 4.091198 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965667 4.387433 5.650166 19 C 6.530191 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946296 3.793657 6.066196 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127944 5.860857 23 C 7.489516 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630071 11.123666 5.183637 6.606427 25 C 7.063487 5.353431 6.575901 4.015153 2.087647 26 C 4.700494 8.715656 12.425768 6.547294 7.726275 27 C 4.971127 8.060546 11.066329 4.908060 6.696229 28 C 6.074675 9.991031 13.529662 7.470370 8.746864 29 C 6.288427 9.423028 12.287118 6.078164 7.848246 30 C 6.761768 10.313815 13.471497 7.272884 8.805592 31 C 8.186359 11.704000 14.730739 8.498308 10.043528 32 H 2.768741 2.335917 6.067363 3.302529 4.099691 33 H 3.269587 3.890122 7.435274 2.588982 2.072530 34 H 3.396694 2.304288 6.347598 3.352949 2.058642 35 H 4.379231 4.948872 6.933126 2.526416 5.187010 36 H 4.785425 3.902684 5.441934 3.101070 5.164690 37 H 3.825415 4.598870 7.061580 3.844150 5.932442 38 H 5.198044 4.597158 6.383429 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852154 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447361 42 H 5.850977 3.417572 6.092130 4.873799 2.130833 43 H 2.446576 6.811837 11.101195 6.171668 6.683342 44 H 7.998409 6.355022 7.067236 4.609480 3.128838 45 H 4.431604 8.686011 12.661355 7.040511 7.963684 46 H 4.900508 7.444345 10.145082 3.985749 6.049884 47 H 6.774614 10.846695 14.521964 8.507365 9.648231 48 H 7.112148 9.903603 12.408740 6.237599 8.161526 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956631 2.253001 0.000000 9 N 7.607158 10.693282 12.691242 0.000000 10 C 3.226066 2.969901 4.486492 10.375159 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577109 2.425098 3.605136 10.424092 1.545775 13 C 4.665949 3.410363 4.382622 11.816245 1.533407 14 C 3.019352 5.376070 7.007813 10.088337 2.549511 15 C 1.297959 4.884287 6.486740 8.866183 2.552972 16 C 5.516730 4.293475 4.650955 12.916647 2.574844 17 C 5.491902 3.694710 4.702137 12.207960 2.546485 18 C 1.376248 5.983508 7.751200 6.861506 4.433054 19 C 6.846426 5.213527 5.193967 14.212609 3.864356 20 C 6.826895 4.719138 5.237660 13.560920 3.841579 21 C 6.050156 2.196917 1.323096 12.277750 3.593237 22 C 2.313746 6.462270 7.934659 7.770163 4.805988 23 C 7.388678 5.366280 5.446547 14.482747 4.329510 24 C 2.452232 6.701673 8.602797 5.392138 5.542900 25 C 6.395516 1.322852 1.352428 11.736341 4.116249 26 C 3.741238 7.872405 9.663698 4.830544 6.827983 27 C 2.827722 6.519384 8.600149 4.831875 5.607112 28 C 4.875228 8.733949 10.593235 3.508965 7.927543 29 C 4.212375 7.531782 9.628948 3.510028 6.899320 30 C 5.068370 8.585722 10.581520 2.591095 7.963292 31 C 6.462915 9.718780 11.720815 1.162525 9.281033 32 H 3.327818 4.960440 6.080937 10.933111 2.142563 33 H 2.960822 2.729207 4.163567 9.448701 2.159093 34 H 4.056051 3.300537 3.916810 11.104356 2.193421 35 H 2.787440 5.284393 7.157583 9.302803 2.826532 36 H 4.057025 5.498812 6.957189 11.052066 2.764093 37 H 3.253371 6.381020 7.967710 10.130432 3.498705 38 H 3.781100 1.923717 4.052784 9.710394 1.932044 39 H 5.263832 3.546747 4.945086 11.505360 2.707554 40 H 7.578890 6.048423 5.746320 15.052532 4.727222 41 H 7.568758 5.297088 5.826745 13.970370 4.711690 42 H 6.400997 3.226019 2.151955 12.884588 4.001866 43 H 3.357589 7.319356 8.675436 7.741405 5.824764 44 H 7.099284 2.102362 2.149127 11.899233 4.950428 45 H 4.104650 8.274992 9.908379 5.631970 7.117388 46 H 2.446315 5.786418 7.947062 5.651977 4.828402 47 H 5.842013 9.678475 11.461773 3.490787 8.905497 48 H 4.841934 7.678520 9.835873 3.492843 7.228867 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485912 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671717 4.443026 5.903106 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531227 3.605668 6.109149 5.428924 22 C 3.911198 4.571845 6.186971 4.755169 2.436597 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936744 5.566008 7.039519 5.325340 3.581655 25 C 5.633670 3.474309 4.212111 6.559077 6.142203 26 C 6.166255 6.698390 8.332604 6.601823 4.727231 27 C 5.216367 5.823942 7.054971 5.366502 4.118809 28 C 7.357299 7.827947 9.436252 7.675442 5.974248 29 C 6.578292 7.091357 8.324572 6.637814 5.503836 30 C 7.539263 8.004437 9.437798 7.695811 6.303773 31 C 8.913465 9.327075 10.736874 9.001200 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615282 6.464020 41 H 5.625598 5.710281 3.426299 5.386966 7.024527 42 H 5.083810 2.871087 3.914097 6.384883 5.612517 43 H 4.945661 5.448414 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352989 6.869364 8.599107 6.911023 4.857620 46 H 4.562618 5.229581 6.210462 4.602937 3.710315 47 H 8.297155 8.727913 10.419691 8.651804 6.871307 48 H 7.041763 7.527696 8.575435 6.965447 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736467 4.287118 6.820680 4.493857 4.968093 22 C 6.653919 7.288709 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791933 1.469603 9.262379 9.160180 25 C 4.871492 4.318852 7.248294 5.537532 5.044196 26 C 9.122905 9.148622 2.509623 10.487863 10.513869 27 C 8.113234 7.573749 2.480287 9.413077 8.944095 28 C 10.318472 10.142674 3.778293 11.675640 11.520574 29 C 9.433844 8.741777 3.759709 10.716439 10.101465 30 C 10.463317 9.965840 4.270439 11.784960 11.338935 31 C 11.808588 11.183251 5.698990 13.115604 12.546376 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620969 5.466217 5.743500 34 H 2.891719 4.126244 4.777548 4.168834 5.120368 35 H 4.553597 3.838179 4.086076 5.572319 4.988963 36 H 3.356478 2.997683 5.341053 4.137352 3.839467 37 H 4.534304 4.626661 4.294584 5.495206 5.570967 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665855 4.780473 7.093618 4.351195 5.340933 43 H 7.572336 8.327942 2.219236 8.914225 9.580805 44 H 5.757949 4.867451 7.953635 6.318820 5.497743 45 H 9.245013 9.539568 2.743362 10.613041 10.879457 46 H 7.351411 6.614996 2.666937 8.605751 7.973215 47 H 11.249331 11.172306 4.654271 12.615560 12.549177 48 H 9.774643 8.825237 4.627522 11.002010 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036202 8.844041 0.000000 24 C 7.816114 2.537486 9.796367 0.000000 25 C 2.088504 7.657092 5.589253 7.944002 0.000000 26 C 8.863054 3.026007 11.097041 1.402629 9.064718 27 C 7.977636 3.773732 9.755374 1.402182 7.751365 28 C 9.901535 4.408750 12.200889 2.424060 9.890161 29 C 9.114592 4.955440 10.989127 2.424701 8.696992 30 C 10.020007 5.215677 12.157201 2.801044 9.726800 31 C 11.247014 6.620590 13.427238 4.229613 10.804109 32 H 4.930569 4.211798 4.837613 5.685543 6.023353 33 H 3.203506 3.816092 6.126253 4.646969 3.869982 34 H 2.644976 4.592448 5.110263 6.042237 4.134002 35 H 6.390868 4.862540 5.727406 4.886713 6.512241 36 H 6.128955 5.779474 4.315675 6.388855 6.559180 37 H 6.991042 4.636394 5.931113 5.351699 7.578699 38 H 3.677386 5.656732 5.119683 5.615000 3.141403 39 H 4.677418 7.270702 3.372761 7.413556 4.267013 40 H 5.003095 8.507870 2.161972 9.978248 6.284226 41 H 5.755398 9.427338 2.144303 9.832591 5.512388 42 H 1.081213 6.934023 5.131891 8.204537 3.148262 43 H 7.602780 1.080661 9.815390 2.947049 8.461782 44 H 3.134150 8.477137 6.176375 8.508779 1.081417 45 H 9.016623 2.729467 11.340672 2.164276 9.445048 46 H 7.369893 4.037325 8.850023 2.145964 7.037113 47 H 10.756259 5.069345 13.191305 3.407429 10.805186 48 H 9.440378 5.897364 11.142517 3.408302 8.796446 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137530 8.072391 7.516127 8.388233 33 H 5.724745 4.959292 6.826995 6.197032 7.035167 34 H 7.067281 6.504731 8.287837 7.812334 8.621918 35 H 6.224137 4.673002 7.163239 5.859122 7.011337 36 H 7.682966 6.353518 8.740559 7.592802 8.705890 37 H 6.511209 5.540265 7.606918 6.790511 7.733294 38 H 6.937301 5.272675 7.792675 6.349014 7.540701 39 H 8.799831 7.016089 9.685934 8.091641 9.375341 40 H 11.144922 10.237304 12.381629 11.568089 12.580710 41 H 11.211653 9.485830 12.145381 10.565207 11.855809 42 H 9.183126 8.526936 10.302035 9.719858 10.551074 43 H 2.918820 4.319602 4.254083 5.319533 5.296678 44 H 9.628677 8.166258 10.342544 8.990669 10.053539 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352683 3.259401 0.000000 34 H 9.983747 2.602145 1.779799 0.000000 35 H 8.252676 3.058808 4.254774 4.738210 0.000000 36 H 9.984332 2.498500 4.713487 4.524659 1.776397 37 H 9.041593 2.475765 4.854602 4.871503 1.774394 38 H 8.708396 4.031755 2.590984 3.460236 3.479938 39 H 10.524016 4.309882 4.524474 4.584989 3.530555 40 H 13.938097 4.492688 6.144220 4.648776 6.444184 41 H 13.000188 5.796715 6.597034 6.121139 5.549534 42 H 11.824373 4.890377 3.588091 2.544640 6.823651 43 H 6.630905 5.145045 4.654725 5.372547 5.919681 44 H 11.034078 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914336 7.076197 6.693358 46 H 4.596625 5.569425 4.485473 6.007453 3.808795 47 H 2.673788 8.950453 7.708644 9.122320 8.185009 48 H 2.674431 8.045495 6.697194 8.343881 6.072720 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150833 4.694774 2.413517 0.000000 40 H 4.942842 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392815 7.164344 4.507441 5.345857 4.639831 43 H 6.815962 5.598580 6.650136 8.331175 9.347679 44 H 7.242558 8.325091 3.665314 4.650117 7.100204 45 H 7.997247 6.729845 7.455314 9.302923 11.181110 46 H 5.517856 4.920979 4.374470 6.001151 9.482351 47 H 9.728441 8.524092 8.818564 10.742193 13.283603 48 H 7.835669 7.198948 6.444967 8.069152 11.911493 41 42 43 44 45 41 H 0.000000 42 H 6.217755 0.000000 43 H 10.472521 7.597206 0.000000 44 H 5.775707 4.165362 9.283981 0.000000 45 H 11.649124 9.214067 2.256001 10.091546 0.000000 46 H 8.468158 7.982884 4.790298 7.426979 4.295989 47 H 13.195827 11.109467 4.703399 11.264590 2.453585 48 H 10.510206 10.134723 6.341535 8.971686 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331569416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000627 -0.000002731 -0.000001984 2 9 0.000000388 -0.000001978 -0.000000419 3 9 -0.000000306 0.000001261 0.000000394 4 8 -0.000000298 0.000001320 0.000000561 5 7 0.000000128 -0.000000849 0.000002640 6 7 0.000000162 -0.000000172 -0.000001389 7 7 -0.000000254 0.000000196 0.000003558 8 7 -0.000000050 -0.000000765 0.000004764 9 7 -0.000000336 0.000002085 -0.000000733 10 6 -0.000000051 0.000000067 0.000000223 11 6 0.000000094 -0.000000293 -0.000001375 12 6 0.000000124 -0.000001039 0.000001268 13 6 -0.000000151 0.000000358 0.000000191 14 6 -0.000000099 0.000000916 -0.000002429 15 6 0.000000086 -0.000001041 -0.000001362 16 6 0.000000162 -0.000000670 0.000000021 17 6 -0.000000306 0.000001741 0.000000644 18 6 0.000000314 -0.000001089 -0.000001394 19 6 0.000000152 -0.000000387 0.000000088 20 6 -0.000000430 0.000002071 0.000000602 21 6 0.000000381 -0.000001774 0.000003548 22 6 0.000000555 -0.000002455 -0.000001824 23 6 -0.000000198 0.000000997 0.000000309 24 6 0.000000119 -0.000000401 -0.000001369 25 6 -0.000000175 0.000000275 0.000004621 26 6 0.000000278 -0.000001199 -0.000001621 27 6 -0.000000146 0.000001020 -0.000000894 28 6 0.000000178 -0.000000559 -0.000001436 29 6 -0.000000319 0.000001656 -0.000000748 30 6 -0.000000146 0.000000881 -0.000001031 31 6 -0.000000350 0.000001491 -0.000000817 32 1 0.000000301 -0.000001155 -0.000001745 33 1 0.000000192 -0.000001295 0.000001273 34 1 0.000000417 -0.000002171 0.000000898 35 1 -0.000000277 0.000001789 -0.000002130 36 1 -0.000000190 0.000001379 -0.000002382 37 1 -0.000000010 0.000000616 -0.000003535 38 1 -0.000000290 0.000001342 0.000001602 39 1 -0.000000539 0.000002566 0.000000764 40 1 0.000000229 -0.000001235 -0.000000194 41 1 -0.000000652 0.000003130 0.000000858 42 1 0.000000385 -0.000002586 0.000003280 43 1 0.000000705 -0.000003329 -0.000002007 44 1 -0.000000391 0.000001086 0.000005452 45 1 0.000000519 -0.000002298 -0.000001974 46 1 -0.000000288 0.000001623 -0.000000693 47 1 0.000000282 -0.000001169 -0.000001683 48 1 -0.000000528 0.000002774 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001491 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 0.000000032 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 20 79 DE= -5.87D-11 DEPred=-1.64D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00206 0.00287 0.00366 0.00526 Eigenvalues --- 0.00557 0.00984 0.01247 0.01482 0.01518 Eigenvalues --- 0.01817 0.01913 0.01963 0.02069 0.02077 Eigenvalues --- 0.02136 0.02144 0.02153 0.02175 0.02189 Eigenvalues --- 0.02194 0.02206 0.02212 0.02227 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02311 0.02470 Eigenvalues --- 0.02519 0.02559 0.02907 0.03858 0.04190 Eigenvalues --- 0.04868 0.04949 0.05522 0.05617 0.05695 Eigenvalues --- 0.05829 0.05903 0.06443 0.06705 0.06973 Eigenvalues --- 0.07438 0.08038 0.08598 0.09333 0.12163 Eigenvalues --- 0.14076 0.14641 0.15818 0.15968 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16012 Eigenvalues --- 0.16026 0.16094 0.16114 0.16860 0.17387 Eigenvalues --- 0.17850 0.18887 0.20199 0.21977 0.22273 Eigenvalues --- 0.22765 0.22877 0.23430 0.23822 0.24228 Eigenvalues --- 0.24281 0.24710 0.24890 0.24982 0.25009 Eigenvalues --- 0.25087 0.25719 0.25888 0.26678 0.27500 Eigenvalues --- 0.28282 0.28900 0.29411 0.30322 0.31179 Eigenvalues --- 0.32684 0.33074 0.34060 0.34448 0.34515 Eigenvalues --- 0.34525 0.34562 0.34843 0.35040 0.35216 Eigenvalues --- 0.35401 0.35419 0.35453 0.35473 0.35543 Eigenvalues --- 0.35582 0.35643 0.35780 0.35974 0.36028 Eigenvalues --- 0.36439 0.41162 0.41884 0.42466 0.42675 Eigenvalues --- 0.42930 0.44597 0.45198 0.45721 0.46335 Eigenvalues --- 0.46760 0.47077 0.47613 0.47679 0.47824 Eigenvalues --- 0.48831 0.49131 0.49951 0.50415 0.52427 Eigenvalues --- 0.53418 0.54287 0.56301 0.57135 0.61483 Eigenvalues --- 0.64648 0.66955 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.43264253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64775 0.35225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.788867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570916 2 9 0 -3.564819 -1.109986 1.739310 3 9 0 -6.999553 -1.094721 -1.432814 4 8 0 -0.861948 0.278066 -1.256852 5 7 0 -2.124833 2.034346 0.723239 6 7 0 1.547883 -1.024380 0.235679 7 7 0 -1.821424 2.733846 -0.390118 8 7 0 -3.503555 3.733393 0.726731 9 7 0 8.642974 0.946352 -1.673443 10 6 0 -1.552120 -0.212994 -0.137302 11 6 0 -0.886020 -1.565479 0.263589 12 6 0 -1.425656 0.802111 1.021572 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803085 -2.517106 -0.931039 15 6 0 0.477277 -1.386080 0.874173 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505741 -0.250982 -1.770247 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109807 0.177560 20 6 0 -4.837588 -0.460819 -2.112654 21 6 0 -3.129639 2.640724 1.372365 22 6 0 2.400713 -1.306950 2.367873 23 6 0 -5.712832 -0.887138 -1.126575 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678050 3.740846 -0.344506 26 6 0 5.121881 -0.592205 1.253825 27 6 0 4.010142 -0.145539 -0.841786 28 6 0 6.330826 -0.203678 0.702317 29 6 0 5.214317 0.244633 -1.404739 30 6 0 6.383949 0.218549 -0.633789 31 6 0 7.629340 0.619720 -1.207266 32 1 0 -1.530003 -2.010458 1.028549 33 1 0 -0.367219 1.031179 1.170264 34 1 0 -1.840320 0.404087 1.947703 35 1 0 -0.145410 -2.104228 -1.697330 36 1 0 -1.793420 -2.677832 -1.364718 37 1 0 -0.405318 -3.484080 -0.612466 38 1 0 -1.056709 1.232907 -1.319137 39 1 0 -2.797721 0.074436 -2.524079 40 1 0 -5.986096 -1.444432 0.944385 41 1 0 -5.196004 -0.299715 -3.123036 42 1 0 -3.543978 2.261822 2.296367 43 1 0 3.083538 -1.339311 3.204851 44 1 0 -2.698150 4.503510 -1.110928 45 1 0 5.101916 -0.923655 2.286741 46 1 0 3.099326 -0.127600 -1.429635 47 1 0 7.236899 -0.227395 1.298234 48 1 0 5.255680 0.571023 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064533 3.604551 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119503 4.804411 7 N 5.922094 4.727466 6.523661 2.775370 1.349415 8 N 7.145107 4.948473 6.340056 4.780374 2.188069 9 N 9.346512 12.841559 15.776962 9.537490 11.084832 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377396 2.814713 5.019898 15 C 1.747558 4.142853 7.830075 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793660 6.066202 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127950 5.860857 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123666 5.183636 6.606412 25 C 7.063497 5.353431 6.575903 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547296 7.726264 27 C 4.971127 8.060537 11.066329 4.908054 6.696203 28 C 6.074675 9.991023 13.529661 7.470370 8.746849 29 C 6.288426 9.423018 12.287118 6.078157 7.848216 30 C 6.761767 10.313806 13.471497 7.272880 8.805567 31 C 8.186359 11.703990 14.730739 8.498303 10.043500 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269599 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948876 6.933134 2.526415 5.187009 36 H 4.785422 3.902690 5.441939 3.101066 5.164690 37 H 3.825408 4.598872 7.061582 3.844150 5.932442 38 H 5.198053 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417577 6.092139 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171674 6.683344 44 H 7.998419 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686005 12.661354 7.040516 7.963681 46 H 4.900508 7.444335 10.145082 3.985739 6.049852 47 H 6.774614 10.846688 14.521964 8.507366 9.648219 48 H 7.112148 9.903593 12.408741 6.237588 8.161490 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693254 12.691202 0.000000 10 C 3.226062 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424070 1.545775 13 C 4.665948 3.410362 4.382626 11.816240 1.533407 14 C 3.019356 5.376068 7.007816 10.088347 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650960 12.916640 2.574844 17 C 5.491903 3.694710 4.702143 12.207959 2.546485 18 C 1.376248 5.983502 7.751190 6.861506 4.433052 19 C 6.846424 5.213526 5.193972 14.212604 3.864356 20 C 6.826896 4.719138 5.237667 13.560921 3.841579 21 C 6.050145 2.196917 1.323096 12.277714 3.593239 22 C 2.313746 6.462274 7.934657 7.770163 4.805989 23 C 7.388678 5.366279 5.446554 14.482746 4.329510 24 C 2.452232 6.701660 8.602778 5.392138 5.542896 25 C 6.395507 1.322853 1.352428 11.736305 4.116249 26 C 3.741238 7.872398 9.663683 4.830544 6.827981 27 C 2.827722 6.519358 8.600117 4.831875 5.607103 28 C 4.875228 8.733936 10.593214 3.508965 7.927539 29 C 4.212375 7.531752 9.628910 3.510029 6.899311 30 C 5.068370 8.585700 10.581488 2.591095 7.963285 31 C 6.462915 9.718754 11.720779 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960809 2.729208 4.163566 9.448675 2.159093 34 H 4.056041 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157585 9.302812 2.826532 36 H 4.057028 5.498808 6.957193 11.052074 2.764092 37 H 3.253379 6.381019 7.967712 10.130449 3.498705 38 H 3.781097 1.923716 4.052785 9.710381 1.932044 39 H 5.263833 3.546746 4.945092 11.505361 2.707553 40 H 7.578888 6.048421 5.746325 15.052527 4.727222 41 H 7.568760 5.297087 5.826753 13.970373 4.711690 42 H 6.400984 3.226019 2.151955 12.884551 4.001869 43 H 3.357589 7.319362 8.675436 7.741405 5.824766 44 H 7.099275 2.102362 2.149127 11.899197 4.950428 45 H 4.104650 8.274994 9.908373 5.631970 7.117388 46 H 2.446315 5.786385 7.947026 5.651978 4.828391 47 H 5.842013 9.678466 11.461755 3.490787 8.905494 48 H 4.841935 7.678483 9.835828 3.492843 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443018 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605673 6.109152 5.428922 22 C 3.911198 4.571845 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166256 6.698381 8.332603 6.601825 4.727231 27 C 5.216367 5.823921 7.054966 5.366512 4.118810 28 C 7.357299 7.827934 9.436249 7.675447 5.974248 29 C 6.578293 7.091334 8.324567 6.637825 5.503836 30 C 7.539264 8.004418 9.437794 7.695818 6.303773 31 C 8.913465 9.327054 10.736870 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615287 6.464018 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869361 8.599107 6.911022 4.857619 46 H 4.562618 5.229555 6.210456 4.602950 3.710316 47 H 8.297155 8.727903 10.419689 8.651807 6.871307 48 H 7.041764 7.527669 8.575428 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287123 6.820669 4.493862 4.968100 22 C 6.653917 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318854 7.248286 5.537533 5.044199 26 C 9.122901 9.148623 2.509623 10.487860 10.513870 27 C 8.113228 7.573748 2.480287 9.413073 8.944095 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433838 8.741776 3.759709 10.716435 10.101465 30 C 10.463311 9.965840 4.270439 11.784955 11.338936 31 C 11.808581 11.183250 5.698990 13.115599 12.546377 32 H 2.737040 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620959 5.466217 5.743500 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553602 3.838184 4.086077 5.572325 4.988970 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534306 4.626662 4.294590 5.495208 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780480 7.093605 4.351204 5.340942 43 H 7.572333 8.327944 2.219236 8.914221 9.580806 44 H 5.757950 4.867453 7.953629 6.318821 5.497745 45 H 9.245011 9.539570 2.743362 10.613038 10.879459 46 H 7.351404 6.614994 2.666937 8.605747 7.973215 47 H 11.249327 11.172307 4.654271 12.615557 12.549178 48 H 9.774636 8.825234 4.627522 11.002005 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816095 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589255 7.943986 0.000000 26 C 8.863039 3.026007 11.097040 1.402629 9.064707 27 C 7.977606 3.773731 9.755373 1.402182 7.751336 28 C 9.901514 4.408750 12.200888 2.424060 9.890145 29 C 9.114558 4.955439 10.989125 2.424701 8.696958 30 C 10.019977 5.215677 12.157199 2.801044 9.726772 31 C 11.246980 6.620590 13.427237 4.229613 10.804076 32 H 4.930572 4.211798 4.837610 5.685544 6.023354 33 H 3.203504 3.816093 6.126253 4.646952 3.869982 34 H 2.644977 4.592445 5.110263 6.042223 4.134003 35 H 6.390870 4.862539 5.727413 4.886717 6.512242 36 H 6.128960 5.779473 4.315680 6.388859 6.559180 37 H 6.991044 4.636393 5.931115 5.351709 7.578699 38 H 3.677387 5.656738 5.119683 5.614996 3.141403 39 H 4.677423 7.270705 3.372761 7.413558 4.267016 40 H 5.003100 8.507866 2.161972 9.978244 6.284228 41 H 5.755405 9.427339 2.144303 9.832594 5.512391 42 H 1.081213 6.934017 5.131900 8.204516 3.148262 43 H 7.602778 1.080661 9.815388 2.947049 8.461786 44 H 3.134150 8.477140 6.176377 8.508764 1.081417 45 H 9.016616 2.729467 11.340672 2.164276 9.445047 46 H 7.369859 4.037325 8.850021 2.145964 7.037078 47 H 10.756240 5.069345 13.191304 3.407429 10.805173 48 H 9.440338 5.897364 11.142516 3.408302 8.796402 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516128 8.388234 33 H 5.724734 4.959265 6.826980 6.197003 7.035144 34 H 7.067270 6.504710 8.287822 7.812311 8.621898 35 H 6.224138 4.673012 7.163242 5.859133 7.011344 36 H 7.682968 6.353526 8.740563 7.592811 8.705897 37 H 6.511215 5.540283 7.606927 6.790530 7.733309 38 H 6.937300 5.272661 7.792671 6.348998 7.540690 39 H 8.799834 7.016089 9.685936 8.091641 9.375342 40 H 11.144918 10.237300 12.381625 11.568084 12.580705 41 H 11.211656 9.485832 12.145385 10.565210 11.855812 42 H 9.183108 8.526906 10.302011 9.719824 10.551043 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628668 8.166228 10.342528 8.990634 10.053511 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352658 3.259402 0.000000 34 H 9.983726 2.602146 1.779799 0.000000 35 H 8.252684 3.058808 4.254770 4.738210 0.000000 36 H 9.984340 2.498500 4.713485 4.524661 1.776397 37 H 9.041609 2.475764 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530559 40 H 13.938092 4.492687 6.144220 4.648776 6.444191 41 H 13.000192 5.796712 6.597035 6.121139 5.549541 42 H 11.824338 4.890381 3.588089 2.544640 6.823655 43 H 6.630905 5.145045 4.654728 5.372544 5.919678 44 H 11.034045 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914333 7.076192 6.693356 46 H 4.596625 5.569426 4.485441 6.007429 3.808810 47 H 2.673788 8.950453 7.708632 9.122308 8.185011 48 H 2.674431 8.045496 6.697161 8.343855 6.072733 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813903 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942850 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345863 4.639839 43 H 6.815960 5.598577 6.650144 8.331179 9.347674 44 H 7.242556 8.325091 3.665314 4.650118 7.100205 45 H 7.997246 6.729845 7.455318 9.302927 11.181106 46 H 5.517867 4.921001 4.374450 6.001150 9.482347 47 H 9.728443 8.524099 8.818562 10.742197 13.283598 48 H 7.835681 7.198971 6.444946 8.069151 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283987 0.000000 45 H 11.649127 9.214056 2.256002 10.091546 0.000000 46 H 8.468160 7.982851 4.790298 7.426943 4.295989 47 H 13.195831 11.109446 4.703399 11.264578 2.453585 48 H 10.510208 10.134683 6.341534 8.971641 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334449113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3478 3312. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2573 201. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000596 -0.000002719 -0.000001870 2 9 0.000000398 -0.000002003 -0.000000350 3 9 -0.000000273 0.000001263 0.000000389 4 8 -0.000000258 0.000001278 0.000000579 5 7 0.000000095 -0.000000866 0.000002695 6 7 0.000000060 -0.000000244 -0.000001322 7 7 -0.000000151 0.000000356 0.000003420 8 7 0.000000043 -0.000000923 0.000004779 9 7 -0.000000345 0.000002062 -0.000000735 10 6 -0.000000024 0.000000084 0.000000184 11 6 0.000000136 -0.000000361 -0.000001389 12 6 0.000000200 -0.000001159 0.000001234 13 6 -0.000000084 0.000000378 0.000000257 14 6 -0.000000118 0.000000949 -0.000002416 15 6 0.000000234 -0.000000914 -0.000001502 16 6 0.000000144 -0.000000653 -0.000000006 17 6 -0.000000369 0.000001753 0.000000550 18 6 0.000000262 -0.000001051 -0.000001491 19 6 0.000000059 -0.000000397 0.000000003 20 6 -0.000000430 0.000002067 0.000000617 21 6 0.000000177 -0.000001591 0.000003563 22 6 0.000000533 -0.000002474 -0.000001805 23 6 -0.000000182 0.000000982 0.000000370 24 6 0.000000108 -0.000000415 -0.000001357 25 6 -0.000000230 0.000000256 0.000004662 26 6 0.000000337 -0.000001166 -0.000001615 27 6 -0.000000141 0.000001024 -0.000000935 28 6 0.000000174 -0.000000514 -0.000001582 29 6 -0.000000196 0.000001653 -0.000000681 30 6 -0.000000078 0.000000881 -0.000001040 31 6 -0.000000495 0.000001464 -0.000000746 32 1 0.000000287 -0.000001175 -0.000001732 33 1 0.000000216 -0.000001284 0.000001273 34 1 0.000000392 -0.000002163 0.000000916 35 1 -0.000000283 0.000001784 -0.000002126 36 1 -0.000000195 0.000001370 -0.000002389 37 1 -0.000000007 0.000000619 -0.000003543 38 1 -0.000000329 0.000001347 0.000001643 39 1 -0.000000535 0.000002582 0.000000762 40 1 0.000000256 -0.000001238 -0.000000186 41 1 -0.000000643 0.000003135 0.000000870 42 1 0.000000399 -0.000002600 0.000003257 43 1 0.000000726 -0.000003339 -0.000001977 44 1 -0.000000383 0.000001066 0.000005474 45 1 0.000000508 -0.000002287 -0.000001948 46 1 -0.000000302 0.000001606 -0.000000697 47 1 0.000000252 -0.000001164 -0.000001671 48 1 -0.000000545 0.000002741 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001490 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 0.000000023 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= 3.32D-11 DEPred=-4.79D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00154 0.00275 0.00361 0.00545 Eigenvalues --- 0.00563 0.00988 0.01248 0.01502 0.01518 Eigenvalues --- 0.01817 0.01921 0.01971 0.02069 0.02077 Eigenvalues --- 0.02136 0.02144 0.02163 0.02176 0.02189 Eigenvalues --- 0.02194 0.02206 0.02211 0.02228 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02477 Eigenvalues --- 0.02521 0.02556 0.02911 0.03890 0.04187 Eigenvalues --- 0.04899 0.04966 0.05530 0.05621 0.05695 Eigenvalues --- 0.05838 0.05909 0.06504 0.06705 0.07000 Eigenvalues --- 0.07457 0.08155 0.08593 0.09358 0.12393 Eigenvalues --- 0.14612 0.14841 0.15827 0.15967 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16032 0.16095 0.16127 0.16910 0.17431 Eigenvalues --- 0.17902 0.18893 0.20279 0.21980 0.22251 Eigenvalues --- 0.22767 0.22961 0.23434 0.23935 0.24209 Eigenvalues --- 0.24272 0.24715 0.24845 0.24967 0.25009 Eigenvalues --- 0.25136 0.25734 0.25883 0.26722 0.27501 Eigenvalues --- 0.28354 0.28937 0.29455 0.30406 0.31294 Eigenvalues --- 0.32803 0.33084 0.33985 0.34449 0.34515 Eigenvalues --- 0.34532 0.34583 0.34844 0.35094 0.35339 Eigenvalues --- 0.35403 0.35421 0.35448 0.35473 0.35543 Eigenvalues --- 0.35588 0.35645 0.35794 0.35991 0.36042 Eigenvalues --- 0.36386 0.41233 0.41903 0.42465 0.42796 Eigenvalues --- 0.42984 0.44695 0.45206 0.45703 0.46303 Eigenvalues --- 0.46753 0.47095 0.47595 0.47683 0.47868 Eigenvalues --- 0.48864 0.49130 0.49912 0.50371 0.52556 Eigenvalues --- 0.53474 0.54304 0.56397 0.57160 0.61647 Eigenvalues --- 0.64665 0.66860 1.26639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.98386664D-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: 0.63263 0.36737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 -0.00000 0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 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0.00000 0.00000 -0.72663 D7 1.39527 -0.00000 -0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 -0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 -0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 -0.00000 -0.00001 2.10650 D14 -2.09125 -0.00000 -0.00000 -0.00000 -0.00001 -2.09126 D15 -0.03081 -0.00000 -0.00000 -0.00000 -0.00001 -0.03081 D16 -0.00585 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 -0.00000 -0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 -0.00000 -0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 -0.00000 -0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 -0.00000 -0.00000 -0.00000 -0.82275 D35 1.22603 -0.00000 -0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 -0.00000 -0.00000 -2.93883 D38 -0.89005 -0.00000 -0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 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D78 0.00294 0.00000 -0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 -0.00000 0.00000 0.00000 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05334 -0.00000 -0.00000 0.00001 0.00001 -3.05334 D90 0.08876 -0.00000 -0.00000 0.00001 0.00001 0.08876 D91 0.09215 -0.00000 -0.00000 0.00001 0.00001 0.09215 D92 -3.04894 -0.00000 -0.00000 0.00001 0.00000 -3.04893 D93 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 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D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.124563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704265 2.570923 2 9 0 -3.564823 -1.109993 1.739306 3 9 0 -6.999545 -1.094731 -1.432830 4 8 0 -0.861947 0.278077 -1.256842 5 7 0 -2.124846 2.034348 0.723247 6 7 0 1.547886 -1.024376 0.235680 7 7 0 -1.821432 2.733853 -0.390104 8 7 0 -3.503579 3.733386 0.726735 9 7 0 8.642983 0.946321 -1.673458 10 6 0 -1.552120 -0.212988 -0.137297 11 6 0 -0.886018 -1.565471 0.263593 12 6 0 -1.425665 0.802115 1.021581 13 6 0 -3.028446 -0.454666 -0.474034 14 6 0 -0.803080 -2.517098 -0.931035 15 6 0 0.477280 -1.386070 0.874177 16 6 0 -3.962272 -0.887633 0.467553 17 6 0 -3.505736 -0.250978 -1.770248 18 6 0 2.648438 -0.970080 1.060239 19 6 0 -5.297760 -1.109816 0.177550 20 6 0 -4.837581 -0.460818 -2.112660 21 6 0 -3.129660 2.640717 1.372368 22 6 0 2.400716 -1.306930 2.367877 23 6 0 -5.712827 -0.887144 -1.126586 24 6 0 3.943321 -0.567491 0.493730 25 6 0 -2.678065 3.740848 -0.344496 26 6 0 5.121886 -0.592207 1.253822 27 6 0 4.010147 -0.145544 -0.841789 28 6 0 6.330832 -0.203688 0.702311 29 6 0 5.214323 0.244620 -1.404745 30 6 0 6.383955 0.218533 -0.633797 31 6 0 7.629347 0.619696 -1.207277 32 1 0 -1.529999 -2.010453 1.028553 33 1 0 -0.367230 1.031186 1.170277 34 1 0 -1.840331 0.404087 1.947709 35 1 0 -0.145408 -2.104216 -1.697327 36 1 0 -1.793414 -2.677827 -1.364713 37 1 0 -0.405309 -3.484070 -0.612464 38 1 0 -1.056710 1.232918 -1.319125 39 1 0 -2.797715 0.074446 -2.524077 40 1 0 -5.986095 -1.444447 0.944371 41 1 0 -5.195994 -0.299712 -3.123043 42 1 0 -3.544004 2.261809 2.296365 43 1 0 3.083540 -1.339286 3.204856 44 1 0 -2.698165 4.503514 -1.110915 45 1 0 5.101921 -0.923654 2.286739 46 1 0 3.099330 -0.127602 -1.429637 47 1 0 7.236906 -0.227408 1.298226 48 1 0 5.255686 0.571007 -2.438513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064525 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329917 8.709045 3.119503 4.804422 7 N 5.922083 4.727468 6.523664 2.775371 1.349415 8 N 7.145100 4.948472 6.340049 4.780372 2.188069 9 N 9.346512 12.841569 15.776960 9.537494 11.084860 10 C 3.853952 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662108 2.957581 6.378895 2.404913 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915734 4.091197 6.377391 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017310 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251825 9.965667 4.387432 5.650167 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946297 3.793658 6.066195 4.199683 1.341154 22 C 1.711045 6.001794 10.141761 5.127944 5.860858 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630072 11.123666 5.183636 6.606428 25 C 7.063487 5.353432 6.575902 4.015152 2.087647 26 C 4.700494 8.715659 12.425769 6.547296 7.726281 27 C 4.971127 8.060545 11.066328 4.908056 6.696223 28 C 6.074675 9.991033 13.529662 7.470371 8.746870 29 C 6.288426 9.423027 12.287116 6.078161 7.848240 30 C 6.761767 10.313815 13.471496 7.272883 8.805592 31 C 8.186359 11.704000 14.730738 8.498307 10.043527 32 H 2.768741 2.335917 6.067363 3.302529 4.099691 33 H 3.269587 3.890122 7.435274 2.588982 2.072530 34 H 3.396695 2.304288 6.347598 3.352949 2.058642 35 H 4.379231 4.948871 6.933125 2.526416 5.187010 36 H 4.785425 3.902682 5.441933 3.101071 5.164690 37 H 3.825415 4.598869 7.061579 3.844151 5.932442 38 H 5.198044 4.597159 6.383430 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852153 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850978 3.417572 6.092129 4.873798 2.130833 43 H 2.446576 6.811838 11.101196 6.171667 6.683342 44 H 7.998409 6.355023 7.067238 4.609480 3.128838 45 H 4.431603 8.686015 12.661356 7.040514 7.963695 46 H 4.900508 7.444342 10.145079 3.985743 6.049872 47 H 6.774614 10.846698 14.521965 8.507368 9.648240 48 H 7.112148 9.903601 12.408738 6.237594 8.161516 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956632 2.253000 0.000000 9 N 7.607158 10.693280 12.691241 0.000000 10 C 3.226066 2.969901 4.486491 10.375158 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577110 2.425098 3.605136 10.424092 1.545775 13 C 4.665949 3.410364 4.382621 11.816244 1.533407 14 C 3.019352 5.376070 7.007813 10.088337 2.549511 15 C 1.297960 4.884286 6.486740 8.866182 2.552972 16 C 5.516730 4.293476 4.650956 12.916647 2.574844 17 C 5.491902 3.694711 4.702136 12.207958 2.546485 18 C 1.376248 5.983507 7.751201 6.861506 4.433054 19 C 6.846426 5.213528 5.193967 14.212608 3.864356 20 C 6.826895 4.719139 5.237659 13.560919 3.841579 21 C 6.050157 2.196917 1.323096 12.277750 3.593237 22 C 2.313746 6.462270 7.934660 7.770163 4.805988 23 C 7.388678 5.366282 5.446547 14.482746 4.329510 24 C 2.452232 6.701672 8.602798 5.392137 5.542900 25 C 6.395516 1.322853 1.352428 11.736339 4.116248 26 C 3.741237 7.872410 9.663706 4.830544 6.827985 27 C 2.827722 6.519376 8.600141 4.831874 5.607109 28 C 4.875228 8.733953 10.593242 3.508965 7.927545 29 C 4.212375 7.531775 9.628941 3.510028 6.899318 30 C 5.068370 8.585721 10.581520 2.591095 7.963292 31 C 6.462915 9.718779 11.720815 1.162525 9.281033 32 H 3.327818 4.960440 6.080937 10.933111 2.142563 33 H 2.960823 2.729207 4.163568 9.448701 2.159093 34 H 4.056053 3.300537 3.916810 11.104357 2.193421 35 H 2.787440 5.284393 7.157582 9.302803 2.826532 36 H 4.057025 5.498812 6.957188 11.052066 2.764093 37 H 3.253370 6.381020 7.967710 10.130432 3.498705 38 H 3.781099 1.923717 4.052783 9.710392 1.932044 39 H 5.263832 3.546747 4.945084 11.505359 2.707553 40 H 7.578890 6.048424 5.746321 15.052532 4.727222 41 H 7.568757 5.297088 5.826744 13.970368 4.711690 42 H 6.400998 3.226019 2.151955 12.884589 4.001866 43 H 3.357589 7.319355 8.675437 7.741405 5.824764 44 H 7.099283 2.102362 2.149127 11.899231 4.950428 45 H 4.104649 8.275003 9.908393 5.631970 7.117391 46 H 2.446316 5.786403 7.947048 5.651977 4.828398 47 H 5.842012 9.678483 11.461784 3.490787 8.905499 48 H 4.841935 7.678508 9.835861 3.492842 7.228864 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485912 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671718 4.443027 5.903106 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605668 6.109149 5.428924 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936744 5.566009 7.039519 5.325339 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142202 26 C 6.166255 6.698395 8.332606 6.601820 4.727231 27 C 5.216367 5.823938 7.054969 5.366505 4.118810 28 C 7.357299 7.827952 9.436253 7.675440 5.974248 29 C 6.578293 7.091354 8.324570 6.637817 5.503836 30 C 7.539263 8.004437 9.437798 7.695811 6.303773 31 C 8.913465 9.327075 10.736874 9.001200 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744702 39 H 3.756997 3.870880 2.129759 3.637644 4.940327 40 H 5.146737 5.084341 3.426255 5.615281 6.464020 41 H 5.625598 5.710281 3.426299 5.386966 7.024527 42 H 5.083810 2.871087 3.914096 6.384883 5.612518 43 H 4.945662 5.448414 7.188404 5.796434 3.496690 44 H 6.481183 4.457257 5.009815 7.274111 6.979343 45 H 6.352987 6.869373 8.599109 6.911017 4.857619 46 H 4.562619 5.229572 6.210458 4.602944 3.710316 47 H 8.297154 8.727920 10.419693 8.651800 6.871307 48 H 7.041764 7.527690 8.575432 6.965452 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736467 4.287117 6.820681 4.493857 4.968092 22 C 6.653920 7.288709 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791933 1.469603 9.262379 9.160179 25 C 4.871493 4.318852 7.248294 5.537533 5.044196 26 C 9.122907 9.148623 2.509623 10.487864 10.513869 27 C 8.113232 7.573747 2.480287 9.413076 8.944093 28 C 10.318473 10.142675 3.778293 11.675641 11.520574 29 C 9.433843 8.741775 3.759709 10.716438 10.101463 30 C 10.463317 9.965839 4.270439 11.784959 11.338934 31 C 11.808587 11.183250 5.698989 13.115603 12.546375 32 H 2.737042 3.851309 4.306125 3.966280 4.817540 33 H 4.135217 4.487856 3.620971 5.466217 5.743500 34 H 2.891719 4.126244 4.777550 4.168834 5.120368 35 H 4.553596 3.838178 4.086075 5.572318 4.988962 36 H 3.356477 2.997683 5.341053 4.137351 3.839466 37 H 4.534304 4.626661 4.294584 5.495205 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665855 4.780471 7.093620 4.351195 5.340931 43 H 7.572337 8.327942 2.219235 8.914226 9.580805 44 H 5.757950 4.867451 7.953634 6.318822 5.497744 45 H 9.245016 9.539569 2.743362 10.613043 10.879459 46 H 7.351408 6.614993 2.666938 8.605749 7.973212 47 H 11.249334 11.172307 4.654271 12.615562 12.549178 48 H 9.774641 8.825234 4.627522 11.002008 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036202 8.844041 0.000000 24 C 7.816116 2.537486 9.796366 0.000000 25 C 2.088504 7.657091 5.589253 7.944001 0.000000 26 C 8.863062 3.026007 11.097042 1.402629 9.064724 27 C 7.977630 3.773731 9.755373 1.402182 7.751356 28 C 9.901542 4.408750 12.200889 2.424060 9.890167 29 C 9.114587 4.955439 10.989125 2.424701 8.696984 30 C 10.020008 5.215677 12.157200 2.801044 9.726799 31 C 11.247014 6.620590 13.427237 4.229613 10.804107 32 H 4.930569 4.211799 4.837613 5.685543 6.023353 33 H 3.203506 3.816092 6.126253 4.646970 3.869982 34 H 2.644976 4.592450 5.110263 6.042239 4.134002 35 H 6.390867 4.862540 5.727405 4.886713 6.512241 36 H 6.128954 5.779474 4.315674 6.388855 6.559180 37 H 6.991042 4.636394 5.931112 5.351699 7.578698 38 H 3.677385 5.656731 5.119684 5.614999 3.141403 39 H 4.677416 7.270702 3.372761 7.413556 4.267012 40 H 5.003096 8.507871 2.161972 9.978248 6.284228 41 H 5.755397 9.427338 2.144303 9.832591 5.512388 42 H 1.081213 6.934025 5.131890 8.204539 3.148262 43 H 7.602781 1.080661 9.815390 2.947049 8.461782 44 H 3.134150 8.477136 6.176377 8.508778 1.081417 45 H 9.016637 2.729468 11.340674 2.164275 9.445060 46 H 7.369881 4.037325 8.850020 2.145964 7.037097 47 H 10.756270 5.069345 13.191306 3.407429 10.805196 48 H 9.440368 5.897363 11.142515 3.408302 8.796432 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137530 8.072391 7.516127 8.388233 33 H 5.724751 4.959287 6.827001 6.197028 7.035168 34 H 7.067287 6.504728 8.287842 7.812332 8.621919 35 H 6.224134 4.673005 7.163236 5.859125 7.011337 36 H 7.682963 6.353521 8.740557 7.592805 8.705890 37 H 6.511204 5.540270 7.606913 6.790515 7.733294 38 H 6.937304 5.272669 7.792677 6.349009 7.540699 39 H 8.799831 7.016087 9.685934 8.091639 9.375340 40 H 11.144923 10.237303 12.381631 11.568088 12.580710 41 H 11.211653 9.485828 12.145381 10.565205 11.855807 42 H 9.183134 8.526931 10.302042 9.719854 10.551076 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628683 8.166248 10.342549 8.990660 10.053537 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352684 3.259400 0.000000 34 H 9.983748 2.602145 1.779798 0.000000 35 H 8.252676 3.058808 4.254775 4.738211 0.000000 36 H 9.984332 2.498500 4.713487 4.524659 1.776397 37 H 9.041593 2.475765 4.854602 4.871503 1.774394 38 H 8.708394 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309883 4.524474 4.584989 3.530555 40 H 13.938097 4.492688 6.144220 4.648777 6.444183 41 H 13.000187 5.796716 6.597034 6.121139 5.549534 42 H 11.824374 4.890377 3.588092 2.544640 6.823651 43 H 6.630904 5.145046 4.654725 5.372548 5.919681 44 H 11.034075 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914347 7.076206 6.693352 46 H 4.596624 5.569426 4.485463 6.007446 3.808803 47 H 2.673788 8.950452 7.708652 9.122327 8.185005 48 H 2.674431 8.045496 6.697187 8.343876 6.072725 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150834 4.694775 2.413517 0.000000 40 H 4.942840 6.142392 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392814 7.164344 4.507441 5.345855 4.639831 43 H 6.815962 5.598580 6.650135 8.331174 9.347680 44 H 7.242558 8.325091 3.665314 4.650116 7.100206 45 H 7.997241 6.729835 7.455319 9.302924 11.181112 46 H 5.517863 4.920990 4.374459 6.001147 9.482349 47 H 9.728437 8.524085 8.818568 10.742194 13.283605 48 H 7.835674 7.198956 6.444959 8.069149 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217753 0.000000 43 H 10.472521 7.597208 0.000000 44 H 5.775707 4.165362 9.283980 0.000000 45 H 11.649125 9.214081 2.256003 10.091558 0.000000 46 H 8.468155 7.982873 4.790297 7.426962 4.295989 47 H 13.195828 11.109478 4.703399 11.264600 2.453585 48 H 10.510203 10.134714 6.341534 8.971670 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331829512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2488 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000598 -0.000002769 -0.000001904 2 9 0.000000414 -0.000001994 -0.000000333 3 9 -0.000000252 0.000001273 0.000000410 4 8 -0.000000302 0.000001283 0.000000564 5 7 0.000000038 -0.000000854 0.000002734 6 7 0.000000110 -0.000000204 -0.000001343 7 7 -0.000000183 0.000000312 0.000003333 8 7 0.000000037 -0.000000936 0.000004846 9 7 -0.000000401 0.000002060 -0.000000703 10 6 -0.000000001 0.000000054 0.000000193 11 6 0.000000090 -0.000000300 -0.000001386 12 6 0.000000181 -0.000001162 0.000001261 13 6 -0.000000081 0.000000389 0.000000214 14 6 -0.000000095 0.000000940 -0.000002435 15 6 0.000000242 -0.000000952 -0.000001455 16 6 0.000000109 -0.000000660 -0.000000023 17 6 -0.000000344 0.000001740 0.000000589 18 6 0.000000217 -0.000001064 -0.000001520 19 6 0.000000097 -0.000000386 0.000000041 20 6 -0.000000432 0.000002063 0.000000623 21 6 0.000000213 -0.000001594 0.000003609 22 6 0.000000556 -0.000002469 -0.000001788 23 6 -0.000000227 0.000000988 0.000000327 24 6 0.000000142 -0.000000416 -0.000001336 25 6 -0.000000181 0.000000266 0.000004640 26 6 0.000000270 -0.000001196 -0.000001611 27 6 -0.000000192 0.000001007 -0.000000904 28 6 0.000000148 -0.000000569 -0.000001403 29 6 -0.000000339 0.000001658 -0.000000764 30 6 -0.000000157 0.000000877 -0.000001009 31 6 -0.000000180 0.000001551 -0.000000898 32 1 0.000000288 -0.000001172 -0.000001728 33 1 0.000000210 -0.000001281 0.000001271 34 1 0.000000404 -0.000002164 0.000000898 35 1 -0.000000288 0.000001783 -0.000002111 36 1 -0.000000195 0.000001375 -0.000002387 37 1 -0.000000010 0.000000614 -0.000003533 38 1 -0.000000308 0.000001356 0.000001631 39 1 -0.000000526 0.000002568 0.000000758 40 1 0.000000240 -0.000001229 -0.000000196 41 1 -0.000000648 0.000003130 0.000000861 42 1 0.000000420 -0.000002581 0.000003237 43 1 0.000000723 -0.000003336 -0.000001982 44 1 -0.000000385 0.000001071 0.000005453 45 1 0.000000512 -0.000002290 -0.000001972 46 1 -0.000000297 0.000001606 -0.000000689 47 1 0.000000293 -0.000001156 -0.000001673 48 1 -0.000000526 0.000002768 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001490 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 0.000000020 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -1.50D-11 DEPred=-3.12D-12 R= 4.80D+00 Trust test= 4.80D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00078 0.00201 0.00279 0.00364 0.00525 Eigenvalues --- 0.00559 0.00987 0.01244 0.01496 0.01516 Eigenvalues --- 0.01818 0.01920 0.01964 0.02069 0.02077 Eigenvalues --- 0.02136 0.02144 0.02160 0.02175 0.02189 Eigenvalues --- 0.02194 0.02206 0.02211 0.02226 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02312 0.02476 Eigenvalues --- 0.02520 0.02562 0.02910 0.03879 0.04192 Eigenvalues --- 0.04873 0.04953 0.05525 0.05617 0.05694 Eigenvalues --- 0.05837 0.05899 0.06498 0.06707 0.06998 Eigenvalues --- 0.07455 0.08112 0.08591 0.09345 0.12224 Eigenvalues --- 0.14399 0.14587 0.15820 0.15967 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16026 0.16095 0.16117 0.16917 0.17410 Eigenvalues --- 0.17881 0.18876 0.20213 0.21973 0.22257 Eigenvalues --- 0.22758 0.22886 0.23430 0.23855 0.24217 Eigenvalues --- 0.24276 0.24715 0.24874 0.24973 0.25008 Eigenvalues --- 0.25121 0.25728 0.25883 0.26670 0.27492 Eigenvalues --- 0.28314 0.28903 0.29438 0.30346 0.31233 Eigenvalues --- 0.32706 0.33079 0.34025 0.34448 0.34516 Eigenvalues --- 0.34523 0.34566 0.34844 0.35069 0.35261 Eigenvalues --- 0.35401 0.35418 0.35445 0.35471 0.35542 Eigenvalues --- 0.35583 0.35645 0.35782 0.35978 0.36032 Eigenvalues --- 0.36412 0.41229 0.41913 0.42463 0.42710 Eigenvalues --- 0.42952 0.44560 0.45178 0.45702 0.46308 Eigenvalues --- 0.46752 0.47092 0.47589 0.47680 0.47846 Eigenvalues --- 0.48836 0.49120 0.49905 0.50382 0.52470 Eigenvalues --- 0.53434 0.54253 0.56312 0.57122 0.61630 Eigenvalues --- 0.64572 0.66909 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.02730473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76663746D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.724042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704316 2.570912 2 9 0 -3.564814 -1.109969 1.739319 3 9 0 -6.999561 -1.094711 -1.432791 4 8 0 -0.861950 0.278047 -1.256866 5 7 0 -2.124816 2.034346 0.723221 6 7 0 1.547879 -1.024385 0.235680 7 7 0 -1.821410 2.733836 -0.390143 8 7 0 -3.503526 3.733402 0.726712 9 7 0 8.642960 0.946399 -1.673424 10 6 0 -1.552118 -0.213002 -0.137309 11 6 0 -0.886024 -1.565488 0.263588 12 6 0 -1.425644 0.802109 1.021558 13 6 0 -3.028449 -0.454671 -0.474032 14 6 0 -0.803092 -2.517121 -0.931035 15 6 0 0.477274 -1.386093 0.874172 16 6 0 -3.962271 -0.887620 0.467566 17 6 0 -3.505746 -0.250994 -1.770245 18 6 0 2.648431 -0.970099 1.060238 19 6 0 -5.297763 -1.109793 0.177576 20 6 0 -4.837596 -0.460826 -2.112645 21 6 0 -3.129612 2.640736 1.372351 22 6 0 2.400712 -1.306973 2.367871 23 6 0 -5.712838 -0.887132 -1.126559 24 6 0 3.943311 -0.567492 0.493735 25 6 0 -2.678029 3.740843 -0.344531 26 6 0 5.121880 -0.592233 1.253821 27 6 0 4.010130 -0.145502 -0.841771 28 6 0 6.330823 -0.203694 0.702317 29 6 0 5.214303 0.244683 -1.404720 30 6 0 6.383939 0.218572 -0.633777 31 6 0 7.629328 0.619757 -1.207250 32 1 0 -1.530009 -2.010461 1.028550 33 1 0 -0.367205 1.031172 1.170243 34 1 0 -1.840306 0.404092 1.947693 35 1 0 -0.145413 -2.104250 -1.697327 36 1 0 -1.793427 -2.677843 -1.364716 37 1 0 -0.405332 -3.484096 -0.612458 38 1 0 -1.056706 1.232888 -1.319156 39 1 0 -2.797728 0.074415 -2.524083 40 1 0 -5.986096 -1.444409 0.944406 41 1 0 -5.196016 -0.299728 -3.123027 42 1 0 -3.543946 2.261843 2.296358 43 1 0 3.083537 -1.339339 3.204848 44 1 0 -2.698130 4.503500 -1.110959 45 1 0 5.101920 -0.923716 2.286726 46 1 0 3.099310 -0.127542 -1.429613 47 1 0 7.236900 -0.227432 1.298226 48 1 0 5.255661 0.571104 -2.438477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601781 4.267222 6.291716 0.000000 5 N 5.064548 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329905 8.709045 3.119502 4.804395 7 N 5.922111 4.727463 6.523659 2.775369 1.349415 8 N 7.145121 4.948473 6.340062 4.780375 2.188069 9 N 9.346512 12.841543 15.776962 9.537480 11.084789 10 C 3.853964 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662130 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915722 4.091207 6.377401 2.814710 5.019898 15 C 1.747557 4.142849 7.830073 3.017317 4.300356 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653371 18 C 2.535651 6.251810 9.965665 4.387438 5.650147 19 C 6.530186 2.332842 2.342995 4.864171 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650505 21 C 5.946316 3.793660 6.066209 4.199687 1.341154 22 C 1.711045 6.001782 10.141756 5.127959 5.860861 23 C 7.489513 3.588443 1.338851 4.990565 4.983034 24 C 3.976363 7.630053 11.123665 5.183635 6.606390 25 C 7.063514 5.353429 6.575905 4.015153 2.087647 26 C 4.700494 8.715642 12.425768 6.547301 7.726258 27 C 4.971126 8.060521 11.066328 4.908040 6.696155 28 C 6.074675 9.991013 13.529661 7.470371 8.746833 29 C 6.288426 9.423002 12.287117 6.078143 7.848165 30 C 6.761767 10.313792 13.471496 7.272873 8.805532 31 C 8.186358 11.703975 14.730738 8.498295 10.043460 32 H 2.768738 2.335918 6.067356 3.302528 4.099694 33 H 3.269617 3.890120 7.435275 2.588982 2.072531 34 H 3.396710 2.304285 6.347598 3.352949 2.058642 35 H 4.379219 4.948882 6.933144 2.526414 5.187009 36 H 4.785416 3.902701 5.441946 3.101059 5.164690 37 H 3.825395 4.598876 7.061584 3.844149 5.932442 38 H 5.198068 4.597157 6.383428 0.976490 2.440183 39 H 6.457650 4.490856 4.495906 2.322616 3.852158 40 H 6.933462 2.570281 2.607770 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447366 42 H 5.850992 3.417579 6.092149 4.873803 2.130833 43 H 2.446576 6.811825 11.101189 6.171684 6.683350 44 H 7.998437 6.355019 7.067238 4.609480 3.128838 45 H 4.431603 8.686002 12.661354 7.040527 7.963692 46 H 4.900507 7.444316 10.145079 3.985715 6.049789 47 H 6.774614 10.846680 14.521965 8.507372 9.648212 48 H 7.112147 9.903573 12.408739 6.237567 8.161424 6 7 8 9 10 6 N 0.000000 7 N 5.086058 0.000000 8 N 6.956604 2.253001 0.000000 9 N 7.607158 10.693213 12.691145 0.000000 10 C 3.226057 2.969899 4.486495 10.375138 0.000000 11 C 2.493482 4.448201 5.928241 10.043064 1.560005 12 C 3.577083 2.425098 3.605136 10.424037 1.545775 13 C 4.665944 3.410360 4.382630 11.816232 1.533408 14 C 3.019362 5.376066 7.007818 10.088360 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552972 16 C 5.516723 4.293471 4.650962 12.916630 2.574844 17 C 5.491902 3.694709 4.702150 12.207956 2.546485 18 C 1.376248 5.983496 7.751177 6.861506 4.433049 19 C 6.846421 5.213523 5.193976 14.212597 3.864356 20 C 6.826896 4.719137 5.237675 13.560922 3.841579 21 C 6.050128 2.196917 1.323096 12.277662 3.593241 22 C 2.313746 6.462282 7.934659 7.770162 4.805992 23 C 7.388677 5.366277 5.446560 14.482744 4.329510 24 C 2.452232 6.701643 8.602753 5.392137 5.542889 25 C 6.395493 1.322853 1.352428 11.736255 4.116249 26 C 3.741237 7.872397 9.663674 4.830544 6.827980 27 C 2.827723 6.519311 8.600062 4.831874 5.607087 28 C 4.875227 8.733926 10.593193 3.508965 7.927536 29 C 4.212376 7.531700 9.628848 3.510028 6.899294 30 C 5.068370 8.585666 10.581443 2.591095 7.963275 31 C 6.462915 9.718716 11.720726 1.162525 9.281013 32 H 3.327819 4.960439 6.080941 10.933114 2.142563 33 H 2.960788 2.729209 4.163565 9.448636 2.159093 34 H 4.056024 3.300537 3.916810 11.104299 2.193421 35 H 2.787448 5.284390 7.157589 9.302825 2.826534 36 H 4.057032 5.498804 6.957196 11.052086 2.764091 37 H 3.253390 6.381017 7.967714 10.130475 3.498705 38 H 3.781092 1.923716 4.052786 9.710361 1.932044 39 H 5.263834 3.546747 4.945099 11.505361 2.707553 40 H 7.578885 6.048418 5.746327 15.052518 4.727223 41 H 7.568761 5.297087 5.826762 13.970377 4.711690 42 H 6.400966 3.226019 2.151955 12.884497 4.001872 43 H 3.357589 7.319373 8.675440 7.741403 5.824770 44 H 7.099263 2.102362 2.149127 11.899146 4.950428 45 H 4.104648 8.275011 9.908385 5.631970 7.117393 46 H 2.446317 5.786318 7.946954 5.651978 4.828368 47 H 5.842012 9.678465 11.461745 3.490786 8.905493 48 H 4.841936 7.678413 9.835747 3.492843 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819919 4.485908 17 C 3.567537 3.637309 1.396232 3.625459 4.913842 18 C 3.671718 4.443007 5.903102 4.274512 2.218466 19 C 4.436045 4.400111 2.450218 4.838560 5.823456 20 C 4.741485 4.802046 2.440923 4.679933 6.166445 21 C 4.894421 2.531226 3.605677 6.109155 5.428918 22 C 3.911198 4.571847 6.186971 4.755165 2.436598 23 C 5.068611 5.084091 2.796205 5.176940 6.524522 24 C 4.936744 5.565976 7.039513 5.325351 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698374 8.332602 6.601824 4.727231 27 C 5.216369 5.823882 7.054956 5.366531 4.118810 28 C 7.357299 7.827921 9.436247 7.675450 5.974248 29 C 6.578294 7.091294 8.324556 6.637844 5.503837 30 C 7.539264 8.004389 9.437787 7.695830 6.303773 31 C 8.913466 9.327023 10.736862 9.001222 7.714118 32 H 1.094479 2.814515 2.631266 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146776 2.577590 34 H 2.761541 1.089995 2.830886 4.230411 3.119036 35 H 2.164246 4.180700 3.539697 1.090966 2.741551 36 H 2.170735 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718581 38 H 3.219490 2.408449 2.729443 3.778562 3.744709 39 H 3.756994 3.870882 2.129759 3.637642 4.940330 40 H 5.146738 5.084341 3.426256 5.615294 6.464015 41 H 5.625597 5.710283 3.426299 5.386970 7.024529 42 H 5.083814 2.871087 3.914109 6.384893 5.612509 43 H 4.945661 5.448419 7.188405 5.796429 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979344 45 H 6.352986 6.869368 8.599110 6.911012 4.857618 46 H 4.562621 5.229503 6.210441 4.602978 3.710317 47 H 8.297154 8.727897 10.419689 8.651806 6.871307 48 H 7.041766 7.527619 8.575414 6.965486 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637729 6.811949 0.000000 19 C 1.384556 2.782601 7.996287 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736475 4.287130 6.820654 4.493866 4.968108 22 C 6.653914 7.288713 1.372863 8.006422 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912105 7.791934 1.469603 9.262370 9.160182 25 C 4.871493 4.318858 7.248278 5.537533 5.044202 26 C 9.122897 9.148626 2.509623 10.487857 10.513873 27 C 8.113217 7.573744 2.480287 9.413066 8.944093 28 C 10.318462 10.142677 3.778293 11.675632 11.520578 29 C 9.433826 8.741771 3.759709 10.716427 10.101464 30 C 10.463302 9.965838 4.270439 11.784949 11.338937 31 C 11.808571 11.183248 5.698989 13.115592 12.546377 32 H 2.737038 3.851301 4.306125 3.966275 4.817532 33 H 4.135216 4.487857 3.620946 5.466216 5.743501 34 H 2.891718 4.126245 4.777524 4.168834 5.120369 35 H 4.553609 3.838191 4.086078 5.572335 4.988979 36 H 3.356493 2.997681 5.341057 4.137369 3.839470 37 H 4.534309 4.626661 4.294596 5.495212 5.570968 38 H 4.016371 2.898825 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152501 3.865968 8.648320 1.083420 3.410579 41 H 3.841888 2.165504 8.915405 3.400080 1.084108 42 H 3.665868 4.780489 7.093587 4.351212 5.340952 43 H 7.572330 8.327947 2.219235 8.914217 9.580807 44 H 5.757948 4.867455 7.953622 6.318819 5.497747 45 H 9.245010 9.539575 2.743362 10.613037 10.879463 46 H 7.351390 6.614986 2.666937 8.605737 7.973211 47 H 11.249324 11.172310 4.654271 12.615554 12.549182 48 H 9.774622 8.825227 4.627522 11.001996 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036215 8.844038 0.000000 24 C 7.816069 2.537485 9.796364 0.000000 25 C 2.088504 7.657100 5.589256 7.943966 0.000000 26 C 8.863027 3.026007 11.097040 1.402629 9.064704 27 C 7.977554 3.773730 9.755370 1.402182 7.751284 28 C 9.901493 4.408749 12.200888 2.424060 9.890130 29 C 9.114500 4.955438 10.989122 2.424701 8.696898 30 C 10.019934 5.215676 12.157197 2.801043 9.726732 31 C 11.246932 6.620589 13.427234 4.229613 10.804030 32 H 4.930574 4.211797 4.837606 5.685545 6.023354 33 H 3.203503 3.816097 6.126254 4.646928 3.869983 34 H 2.644977 4.592442 5.110264 6.042202 4.134003 35 H 6.390873 4.862534 5.727423 4.886722 6.512243 36 H 6.128965 5.779471 4.315687 6.388864 6.559179 37 H 6.991047 4.636389 5.931117 5.351723 7.578699 38 H 3.677388 5.656748 5.119682 5.614990 3.141404 39 H 4.677430 7.270710 3.372761 7.413561 4.267021 40 H 5.003104 8.507860 2.161972 9.978238 6.284226 41 H 5.755413 9.427342 2.144303 9.832597 5.512396 42 H 1.081213 6.934012 5.131910 8.204488 3.148262 43 H 7.602779 1.080661 9.815386 2.947048 8.461795 44 H 3.134150 8.477148 6.176377 8.508745 1.081417 45 H 9.016624 2.729468 11.340672 2.164275 9.445064 46 H 7.369792 4.037324 8.850016 2.145964 7.037006 47 H 10.756228 5.069346 13.191304 3.407429 10.805169 48 H 9.440264 5.897362 11.142511 3.408302 8.796323 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137533 8.072392 7.516130 8.388235 33 H 5.724726 4.959216 6.826964 6.196954 7.035109 34 H 7.067260 6.504673 8.287805 7.812272 8.621869 35 H 6.224135 4.673031 7.163243 5.859152 7.011354 36 H 7.682966 6.353542 8.740565 7.592828 8.705907 37 H 6.511216 5.540316 7.606935 6.790564 7.733331 38 H 6.937305 5.272635 7.792670 6.348970 7.540675 39 H 8.799839 7.016087 9.685941 8.091638 9.375343 40 H 11.144913 10.237291 12.381619 11.568075 12.580697 41 H 11.211660 9.485834 12.145390 10.565212 11.855815 42 H 9.183092 8.526854 10.301986 9.719766 10.550998 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628668 8.166176 10.342516 8.990574 10.053472 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352621 3.259405 0.000000 34 H 9.983694 2.602149 1.779798 0.000000 35 H 8.252696 3.058808 4.254765 4.738208 0.000000 36 H 9.984351 2.498501 4.713483 4.524663 1.776397 37 H 9.041634 2.475763 4.854598 4.871502 1.774394 38 H 8.708366 4.031755 2.590986 3.460236 3.479937 39 H 10.524017 4.309875 4.524475 4.584990 3.530564 40 H 13.938084 4.492684 6.144220 4.648776 6.444201 41 H 13.000196 5.796707 6.597036 6.121140 5.549550 42 H 11.824287 4.890385 3.588087 2.544640 6.823659 43 H 6.630903 5.145044 4.654735 5.372543 5.919673 44 H 11.033998 6.955120 4.763839 5.186170 7.107922 45 H 4.580171 6.837141 5.914343 7.076194 6.693344 46 H 4.596625 5.569429 4.485376 6.007382 3.808842 47 H 2.673788 8.950453 7.708624 9.122297 8.185007 48 H 2.674431 8.045499 6.697100 8.343808 6.072761 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979780 4.813902 0.000000 39 H 3.150822 4.694771 2.413518 0.000000 40 H 4.942862 6.142400 6.049010 4.950044 0.000000 41 H 4.508292 6.276449 4.768307 2.500100 4.298667 42 H 6.392831 7.164351 4.507444 5.345871 4.639846 43 H 6.815958 5.598572 6.650156 8.331184 9.347667 44 H 7.242553 8.325090 3.665314 4.650122 7.100202 45 H 7.997237 6.729832 7.455333 9.302935 11.181102 46 H 5.517891 4.921048 4.374408 6.001143 9.482337 47 H 9.728442 8.524100 8.818567 10.742203 13.283593 48 H 7.835704 7.199016 6.444906 8.069145 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217775 0.000000 43 H 10.472525 7.597197 0.000000 44 H 5.775713 4.165362 9.283999 0.000000 45 H 11.649132 9.214059 2.256005 10.091567 0.000000 46 H 8.468160 7.982787 4.790295 7.426871 4.295988 47 H 13.195837 11.109429 4.703400 11.264578 2.453586 48 H 10.510209 10.134612 6.341532 8.971557 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339302396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2227 2075. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3375 2812. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000607 -0.000002707 -0.000001793 2 9 0.000000397 -0.000002026 -0.000000272 3 9 -0.000000297 0.000001262 0.000000363 4 8 -0.000000214 0.000001278 0.000000575 5 7 0.000000053 -0.000000833 0.000002711 6 7 -0.000000043 -0.000000246 -0.000001250 7 7 -0.000000184 0.000000399 0.000003469 8 7 0.000000016 -0.000000967 0.000004851 9 7 -0.000000451 0.000002015 -0.000000692 10 6 -0.000000063 0.000000083 0.000000249 11 6 0.000000149 -0.000000372 -0.000001432 12 6 0.000000247 -0.000001243 0.000001214 13 6 -0.000000070 0.000000366 0.000000298 14 6 -0.000000141 0.000000991 -0.000002404 15 6 0.000000306 -0.000000880 -0.000001629 16 6 0.000000204 -0.000000607 -0.000000110 17 6 -0.000000395 0.000001757 0.000000519 18 6 0.000000365 -0.000001062 -0.000001478 19 6 -0.000000079 -0.000000408 -0.000000095 20 6 -0.000000408 0.000002073 0.000000603 21 6 0.000000192 -0.000001581 0.000003515 22 6 0.000000485 -0.000002478 -0.000001830 23 6 -0.000000124 0.000000968 0.000000499 24 6 0.000000092 -0.000000423 -0.000001346 25 6 -0.000000151 0.000000233 0.000004568 26 6 0.000000296 -0.000001150 -0.000001641 27 6 -0.000000165 0.000001002 -0.000000891 28 6 0.000000107 -0.000000556 -0.000001491 29 6 -0.000000291 0.000001642 -0.000000723 30 6 -0.000000148 0.000000852 -0.000000991 31 6 -0.000000184 0.000001578 -0.000000891 32 1 0.000000295 -0.000001194 -0.000001716 33 1 0.000000219 -0.000001281 0.000001276 34 1 0.000000389 -0.000002147 0.000000915 35 1 -0.000000287 0.000001773 -0.000002126 36 1 -0.000000195 0.000001362 -0.000002387 37 1 0.000000003 0.000000609 -0.000003556 38 1 -0.000000341 0.000001350 0.000001641 39 1 -0.000000541 0.000002587 0.000000756 40 1 0.000000291 -0.000001236 -0.000000162 41 1 -0.000000640 0.000003136 0.000000868 42 1 0.000000398 -0.000002586 0.000003246 43 1 0.000000724 -0.000003338 -0.000001984 44 1 -0.000000408 0.000001094 0.000005482 45 1 0.000000525 -0.000002287 -0.000001946 46 1 -0.000000295 0.000001612 -0.000000713 47 1 0.000000286 -0.000001166 -0.000001656 48 1 -0.000000536 0.000002753 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000028 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= -7.91D-11 DEPred=-6.72D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00078 0.00161 0.00276 0.00363 0.00545 Eigenvalues --- 0.00562 0.00988 0.01248 0.01500 0.01518 Eigenvalues --- 0.01818 0.01921 0.01970 0.02069 0.02077 Eigenvalues --- 0.02136 0.02144 0.02162 0.02176 0.02189 Eigenvalues --- 0.02194 0.02206 0.02212 0.02228 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02311 0.02479 Eigenvalues --- 0.02521 0.02561 0.02912 0.03889 0.04215 Eigenvalues --- 0.04902 0.04964 0.05529 0.05620 0.05695 Eigenvalues --- 0.05851 0.05905 0.06513 0.06709 0.07007 Eigenvalues --- 0.07463 0.08149 0.08591 0.09358 0.12385 Eigenvalues --- 0.14593 0.14868 0.15811 0.15968 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16031 0.16095 0.16123 0.16946 0.17438 Eigenvalues --- 0.17890 0.18888 0.20287 0.21975 0.22245 Eigenvalues --- 0.22768 0.22935 0.23424 0.23921 0.24200 Eigenvalues --- 0.24271 0.24714 0.24861 0.24973 0.25009 Eigenvalues --- 0.25144 0.25737 0.25883 0.26716 0.27503 Eigenvalues --- 0.28375 0.28905 0.29466 0.30412 0.31298 Eigenvalues --- 0.32804 0.33089 0.33951 0.34449 0.34515 Eigenvalues --- 0.34527 0.34582 0.34847 0.35091 0.35299 Eigenvalues --- 0.35403 0.35419 0.35450 0.35475 0.35546 Eigenvalues --- 0.35586 0.35647 0.35785 0.35993 0.36040 Eigenvalues --- 0.36381 0.41226 0.41931 0.42463 0.42768 Eigenvalues --- 0.42984 0.44598 0.45203 0.45705 0.46320 Eigenvalues --- 0.46755 0.47066 0.47603 0.47683 0.47865 Eigenvalues --- 0.48859 0.49128 0.49891 0.50374 0.52535 Eigenvalues --- 0.53452 0.54292 0.56378 0.57128 0.61632 Eigenvalues --- 0.64618 0.66840 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.76702080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79345045D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 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2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.853738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704230 2.570927 2 9 0 -3.564829 -1.110013 1.739295 3 9 0 -6.999535 -1.094741 -1.432860 4 8 0 -0.861945 0.278104 -1.256825 5 7 0 -2.124868 2.034347 0.723273 6 7 0 1.547892 -1.024370 0.235678 7 7 0 -1.821451 2.733867 -0.390068 8 7 0 -3.503619 3.733370 0.726764 9 7 0 8.643002 0.946257 -1.673483 10 6 0 -1.552122 -0.212977 -0.137288 11 6 0 -0.886012 -1.565460 0.263592 12 6 0 -1.425680 0.802117 1.021599 13 6 0 -3.028445 -0.454660 -0.474035 14 6 0 -0.803070 -2.517076 -0.931044 15 6 0 0.477284 -1.386054 0.874177 16 6 0 -3.962273 -0.887643 0.467542 17 6 0 -3.505729 -0.250962 -1.770250 18 6 0 2.648443 -0.970067 1.060238 19 6 0 -5.297758 -1.109832 0.177529 20 6 0 -4.837570 -0.460807 -2.112671 21 6 0 -3.129696 2.640698 1.372390 22 6 0 2.400716 -1.306900 2.367880 23 6 0 -5.712819 -0.887149 -1.126606 24 6 0 3.943328 -0.567490 0.493725 25 6 0 -2.678095 3.740852 -0.344458 26 6 0 5.121885 -0.592160 1.253831 27 6 0 4.010165 -0.145605 -0.841813 28 6 0 6.330834 -0.203658 0.702315 29 6 0 5.214344 0.244543 -1.404774 30 6 0 6.383969 0.218501 -0.633812 31 6 0 7.629364 0.619647 -1.207298 32 1 0 -1.529991 -2.010451 1.028548 33 1 0 -0.367246 1.031195 1.170302 34 1 0 -1.840346 0.404078 1.947723 35 1 0 -0.145404 -2.104183 -1.697336 36 1 0 -1.793404 -2.677812 -1.364720 37 1 0 -0.405288 -3.484047 -0.612482 38 1 0 -1.056714 1.232943 -1.319100 39 1 0 -2.797706 0.074474 -2.524072 40 1 0 -5.986094 -1.444474 0.944345 41 1 0 -5.195980 -0.299693 -3.123055 42 1 0 -3.544045 2.261776 2.296379 43 1 0 3.083539 -1.339249 3.204860 44 1 0 -2.698195 4.503526 -1.110869 45 1 0 5.101912 -0.923556 2.286765 46 1 0 3.099355 -0.127698 -1.429671 47 1 0 7.236902 -0.227342 1.298241 48 1 0 5.255716 0.570881 -2.438557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601748 4.267222 6.291716 0.000000 5 N 5.064503 3.604551 6.180815 2.932602 0.000000 6 N 2.560083 5.329927 8.709046 3.119507 4.804443 7 N 5.922059 4.727470 6.523665 2.775372 1.349415 8 N 7.145078 4.948467 6.340036 4.780369 2.188069 9 N 9.346513 12.841591 15.776962 9.537508 11.084918 10 C 3.853941 2.894344 5.668361 1.403876 2.473674 11 C 2.831239 3.092118 6.361971 2.389764 3.834668 12 C 3.662087 2.957582 6.378895 2.404912 1.447845 13 C 5.010127 2.369816 4.135046 2.417317 2.906055 14 C 3.915745 4.091192 6.377385 2.814717 5.019897 15 C 1.747558 4.142863 7.830077 3.017304 4.300362 16 C 5.223598 1.350839 3.588785 3.734225 3.461138 17 C 6.249758 3.613637 3.610052 2.744650 3.653364 18 C 2.535652 6.251836 9.965668 4.387429 5.650180 19 C 6.530195 2.332842 2.342995 4.864172 4.500103 20 C 7.395308 4.108404 2.353318 4.133286 4.650498 21 C 5.946277 3.793652 6.066184 4.199681 1.341154 22 C 1.711045 6.001801 10.141763 5.127932 5.860851 23 C 7.489518 3.588442 1.338851 4.990566 4.983030 24 C 3.976364 7.630086 11.123667 5.183639 6.606455 25 C 7.063464 5.353431 6.575897 4.015152 2.087647 26 C 4.700494 8.715667 12.425768 6.547288 7.726284 27 C 4.971128 8.060567 11.066331 4.908078 6.696291 28 C 6.074675 9.991044 13.529661 7.470368 8.746885 29 C 6.288427 9.423051 12.287120 6.078183 7.848313 30 C 6.761769 10.313834 13.471498 7.272893 8.805639 31 C 8.186360 11.704021 14.730739 8.498320 10.043581 32 H 2.768743 2.335919 6.067369 3.302529 4.099690 33 H 3.269561 3.890124 7.435274 2.588980 2.072530 34 H 3.396678 2.304291 6.347600 3.352948 2.058642 35 H 4.379243 4.948866 6.933111 2.526415 5.187008 36 H 4.785433 3.902672 5.441925 3.101080 5.164690 37 H 3.825433 4.598869 7.061578 3.844151 5.932442 38 H 5.198024 4.597159 6.383430 0.976490 2.440182 39 H 6.457636 4.490857 4.495906 2.322617 3.852151 40 H 6.933475 2.570279 2.607772 5.836894 5.201936 41 H 8.350776 5.192275 2.596473 4.754000 5.447358 42 H 5.850962 3.417563 6.092113 4.873794 2.130833 43 H 2.446575 6.811845 11.101198 6.171654 6.683332 44 H 7.998385 6.355023 7.067234 4.609481 3.128838 45 H 4.431604 8.686017 12.661355 7.040498 7.963670 46 H 4.900509 7.444370 10.145085 3.985781 6.049968 47 H 6.774614 10.846706 14.521963 8.507359 9.648241 48 H 7.112149 9.903629 12.408742 6.237627 8.161612 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.956653 2.253000 0.000000 9 N 7.607158 10.693338 12.691320 0.000000 10 C 3.226074 2.969903 4.486488 10.375176 0.000000 11 C 2.493481 4.448205 5.928236 10.043062 1.560006 12 C 3.577130 2.425098 3.605136 10.424135 1.545775 13 C 4.665954 3.410365 4.382614 11.816256 1.533407 14 C 3.019343 5.376073 7.007808 10.088318 2.549511 15 C 1.297959 4.884286 6.486742 8.866182 2.552971 16 C 5.516736 4.293477 4.650948 12.916661 2.574843 17 C 5.491902 3.694712 4.702125 12.207962 2.546485 18 C 1.376248 5.983516 7.751218 6.861506 4.433058 19 C 6.846431 5.213530 5.193957 14.212619 3.864356 20 C 6.826894 4.719140 5.237647 13.560920 3.841579 21 C 6.050180 2.196917 1.323096 12.277821 3.593233 22 C 2.313745 6.462258 7.934655 7.770165 4.805982 23 C 7.388679 5.366283 5.446535 14.482750 4.329510 24 C 2.452232 6.701696 8.602833 5.392138 5.542908 25 C 6.395536 1.322852 1.352428 11.736410 4.116248 26 C 3.741239 7.872407 9.663712 4.830544 6.827984 27 C 2.827720 6.519446 8.600223 4.831875 5.607133 28 C 4.875228 8.733963 10.593265 3.508965 7.927548 29 C 4.212374 7.531851 9.629032 3.510028 6.899342 30 C 5.068370 8.585767 10.581581 2.591095 7.963307 31 C 6.462915 9.718832 11.720886 1.162525 9.281049 32 H 3.327817 4.960441 6.080934 10.933109 2.142564 33 H 2.960849 2.729205 4.163569 9.448751 2.159094 34 H 4.056072 3.300537 3.916810 11.104399 2.193421 35 H 2.787434 5.284393 7.157576 9.302787 2.826529 36 H 4.057019 5.498819 6.957183 11.052049 2.764095 37 H 3.253352 6.381022 7.967706 10.130393 3.498706 38 H 3.781107 1.923719 4.052781 9.710420 1.932044 39 H 5.263830 3.546747 4.945075 11.505360 2.707554 40 H 7.578895 6.048425 5.746311 15.052544 4.727222 41 H 7.568755 5.297088 5.826731 13.970364 4.711690 42 H 6.401021 3.226019 2.151955 12.884661 4.001861 43 H 3.357588 7.319338 8.675429 7.741408 5.824757 44 H 7.099302 2.102362 2.149127 11.899305 4.950428 45 H 4.104653 8.274970 9.908366 5.631970 7.117382 46 H 2.446313 5.786506 7.947158 5.651977 4.828433 47 H 5.842013 9.678476 11.461789 3.490788 8.905498 48 H 4.841933 7.678613 9.835982 3.492843 7.228896 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523487 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819903 4.485915 17 C 3.567538 3.637307 1.396233 3.625453 4.913839 18 C 3.671718 4.443039 5.903108 4.274503 2.218467 19 C 4.436046 4.400112 2.450218 4.838543 5.823463 20 C 4.741487 4.802044 2.440922 4.679923 6.166443 21 C 4.894416 2.531226 3.605660 6.109144 5.428928 22 C 3.911198 4.571841 6.186969 4.755173 2.436597 23 C 5.068611 5.084090 2.796205 5.176925 6.524524 24 C 4.936743 5.566033 7.039525 5.325330 3.581655 25 C 5.633669 3.474309 4.212109 6.559076 6.142203 26 C 6.166256 6.698399 8.332605 6.601823 4.727232 27 C 5.216365 5.823992 7.054984 5.366477 4.118809 28 C 7.357300 7.827965 9.436255 7.675438 5.974249 29 C 6.578290 7.091410 8.324586 6.637788 5.503835 30 C 7.539262 8.004474 9.437807 7.695795 6.303773 31 C 8.913464 9.327116 10.736885 9.001182 7.714118 32 H 1.094479 2.814510 2.631275 2.150601 2.107808 33 H 2.798903 1.093101 3.463176 4.146785 2.577599 34 H 2.761544 1.089995 2.830886 4.230411 3.119052 35 H 2.164246 4.180705 3.539677 1.090966 2.741555 36 H 2.170734 4.235522 2.694634 1.093011 3.440541 37 H 2.163234 4.699215 4.009651 1.093044 2.718577 38 H 3.219489 2.408447 2.729444 3.778567 3.744698 39 H 3.756997 3.870879 2.129760 3.637643 4.940324 40 H 5.146737 5.084341 3.426255 5.615274 6.464023 41 H 5.625598 5.710280 3.426299 5.386962 7.024525 42 H 5.083807 2.871087 3.914085 6.384875 5.612523 43 H 4.945661 5.448406 7.188401 5.796439 3.496690 44 H 6.481183 4.457258 5.009814 7.274111 6.979343 45 H 6.352992 6.869355 8.599103 6.911035 4.857622 46 H 4.562614 5.229648 6.210481 4.602899 3.710314 47 H 8.297156 8.727922 10.419692 8.651805 6.871308 48 H 7.041760 7.527761 8.575453 6.965412 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637744 6.811945 0.000000 19 C 1.384556 2.782601 7.996300 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736459 4.287107 6.820700 4.493847 4.968081 22 C 6.653923 7.288705 1.372863 8.006433 8.554765 23 C 2.367640 2.385427 8.642908 1.386590 1.385696 24 C 7.912124 7.791933 1.469603 9.262385 9.160178 25 C 4.871491 4.318847 7.248306 5.537530 5.044190 26 C 9.122910 9.148618 2.509623 10.487868 10.513865 27 C 8.113248 7.573754 2.480287 9.413088 8.944096 28 C 10.318479 10.142671 3.778293 11.675646 11.520570 29 C 9.433860 8.741783 3.759709 10.716450 10.101467 30 C 10.463329 9.965842 4.270440 11.784968 11.338934 31 C 11.808601 11.183253 5.698990 13.115613 12.546375 32 H 2.737046 3.851313 4.306125 3.966285 4.817545 33 H 4.135218 4.487855 3.620986 5.466218 5.743499 34 H 2.891721 4.126245 4.777565 4.168837 5.120369 35 H 4.553587 3.838167 4.086076 5.572307 4.988949 36 H 3.356468 2.997685 5.341051 4.137341 3.839465 37 H 4.534303 4.626662 4.294574 5.495205 5.570967 38 H 4.016372 2.898825 4.923686 5.070991 4.218225 39 H 3.351364 1.084183 6.602945 3.866716 2.148679 40 H 2.152500 3.865968 8.648337 1.083420 3.410580 41 H 3.841888 2.165503 8.915397 3.400079 1.084108 42 H 3.665842 4.780459 7.093642 4.351180 5.340917 43 H 7.572339 8.327937 2.219236 8.914230 9.580802 44 H 5.757949 4.867448 7.953644 6.318820 5.497740 45 H 9.245015 9.539561 2.743363 10.613044 10.879452 46 H 7.351430 6.615007 2.666938 8.605764 7.973220 47 H 11.249336 11.172301 4.654271 12.615565 12.549172 48 H 9.774662 8.825246 4.627522 11.002023 10.151109 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036191 8.844042 0.000000 24 C 7.816149 2.537486 9.796369 0.000000 25 C 2.088504 7.657082 5.589249 7.944030 0.000000 26 C 8.863070 3.026007 11.097041 1.402629 9.064724 27 C 7.977706 3.773733 9.755379 1.402182 7.751434 28 C 9.901565 4.408750 12.200889 2.424060 9.890182 29 C 9.114670 4.955441 10.989131 2.424702 8.697071 30 C 10.020065 5.215678 12.157203 2.801044 9.726854 31 C 11.247080 6.620592 13.427241 4.229614 10.804172 32 H 4.930565 4.211799 4.837618 5.685542 6.023353 33 H 3.203508 3.816084 6.126253 4.646999 3.869982 34 H 2.644976 4.592449 5.110265 6.042263 4.134003 35 H 6.390862 4.862548 5.727392 4.886707 6.512238 36 H 6.128948 5.779477 4.315668 6.388848 6.559182 37 H 6.991039 4.636398 5.931112 5.351679 7.578698 38 H 3.677383 5.656717 5.119684 5.615008 3.141403 39 H 4.677408 7.270694 3.372761 7.413553 4.267008 40 H 5.003086 8.507877 2.161973 9.978256 6.284225 41 H 5.755385 9.427334 2.144303 9.832586 5.512382 42 H 1.081213 6.934028 5.131874 8.204576 3.148262 43 H 7.602777 1.080661 9.815391 2.947050 8.461768 44 H 3.134150 8.477125 6.176373 8.508805 1.081417 45 H 9.016615 2.729467 11.340671 2.164276 9.445027 46 H 7.369982 4.037327 8.850030 2.145964 7.037208 47 H 10.756277 5.069345 13.191304 3.407429 10.805193 48 H 9.440476 5.897365 11.142524 3.408302 8.796552 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137527 8.072391 7.516123 8.388231 33 H 5.724756 4.959354 6.827017 6.197095 7.035212 34 H 7.067294 6.504779 8.287857 7.812384 8.621956 35 H 6.224142 4.672977 7.163239 5.859097 7.011324 36 H 7.682967 6.353497 8.740556 7.592780 8.705877 37 H 6.511204 5.540219 7.606904 6.790463 7.733262 38 H 6.937295 5.272709 7.792677 6.349051 7.540721 39 H 8.799823 7.016092 9.685927 8.091644 9.375339 40 H 11.144929 10.237316 12.381637 11.568101 12.580721 41 H 11.211646 9.485827 12.145374 10.565203 11.855803 42 H 9.183148 8.527005 10.302070 9.719935 10.551135 43 H 2.918820 4.319604 4.254084 5.319535 5.296680 44 H 9.628680 8.166328 10.342562 8.990751 10.053593 45 H 1.084976 3.403691 2.130489 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147641 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788269 0.000000 33 H 8.352732 3.259399 0.000000 34 H 9.983789 2.602143 1.779798 0.000000 35 H 8.252661 3.058808 4.254780 4.738212 0.000000 36 H 9.984317 2.498498 4.713491 4.524657 1.776397 37 H 9.041557 2.475767 4.854604 4.871504 1.774393 38 H 8.708420 4.031755 2.590982 3.460235 3.479937 39 H 10.524015 4.309888 4.524473 4.584989 3.530545 40 H 13.938108 4.492692 6.144221 4.648778 6.444172 41 H 13.000182 5.796721 6.597033 6.121140 5.549520 42 H 11.824441 4.890371 3.588095 2.544640 6.823644 43 H 6.630908 5.145046 4.654713 5.372544 5.919689 44 H 11.034142 6.955121 4.763837 5.186171 7.107919 45 H 4.580171 6.837147 5.914324 7.076193 6.693374 46 H 4.596624 5.569420 4.485556 6.007514 3.808753 47 H 2.673788 8.950453 7.708654 9.122332 8.185014 48 H 2.674431 8.045490 6.697272 8.343942 6.072683 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979800 4.813903 0.000000 39 H 3.150842 4.694776 2.413517 0.000000 40 H 4.942828 6.142391 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500099 4.298667 42 H 6.392802 7.164339 4.507438 5.345845 4.639816 43 H 6.815965 5.598586 6.650119 8.331166 9.347687 44 H 7.242562 8.325091 3.665315 4.650113 7.100204 45 H 7.997258 6.729859 7.455295 9.302913 11.181115 46 H 5.517825 4.920915 4.374526 6.001160 9.482365 47 H 9.728442 8.524087 8.818558 10.742185 13.283609 48 H 7.835639 7.198886 6.445020 8.069160 11.911506 41 42 43 44 45 41 H 0.000000 42 H 6.217739 0.000000 43 H 10.472517 7.597209 0.000000 44 H 5.775703 4.165362 9.283964 0.000000 45 H 11.649117 9.214065 2.255998 10.091521 0.000000 46 H 8.468158 7.982969 4.790301 7.427076 4.295989 47 H 13.195819 11.109491 4.703398 11.264594 2.453584 48 H 10.510203 10.134817 6.341538 8.971797 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758339 0.0625373 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3326507598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000521 -0.000002733 -0.000002146 2 9 0.000000417 -0.000001943 -0.000000528 3 9 -0.000000248 0.000001266 0.000000448 4 8 -0.000000257 0.000001277 0.000000502 5 7 0.000000011 -0.000000925 0.000002718 6 7 0.000000349 -0.000000146 -0.000001449 7 7 0.000000014 0.000000227 0.000003250 8 7 0.000000075 -0.000000825 0.000004773 9 7 -0.000000300 0.000002130 -0.000000743 10 6 0.000000051 0.000000024 0.000000146 11 6 0.000000022 -0.000000278 -0.000001292 12 6 0.000000112 -0.000000979 0.000001263 13 6 -0.000000195 0.000000397 0.000000042 14 6 -0.000000067 0.000000791 -0.000002498 15 6 0.000000101 -0.000001083 -0.000001120 16 6 -0.000000009 -0.000000781 0.000000229 17 6 -0.000000277 0.000001736 0.000000682 18 6 -0.000000022 -0.000001054 -0.000001533 19 6 0.000000418 -0.000000358 0.000000298 20 6 -0.000000518 0.000002040 0.000000652 21 6 0.000000279 -0.000001600 0.000003613 22 6 0.000000721 -0.000002478 -0.000001713 23 6 -0.000000293 0.000001045 0.000000008 24 6 0.000000243 -0.000000390 -0.000001306 25 6 -0.000000422 0.000000227 0.000004863 26 6 0.000000322 -0.000001238 -0.000001569 27 6 -0.000000202 0.000001061 -0.000001019 28 6 0.000000179 -0.000000615 -0.000001292 29 6 -0.000000353 0.000001675 -0.000000759 30 6 -0.000000144 0.000000906 -0.000001104 31 6 -0.000000356 0.000001452 -0.000000811 32 1 0.000000289 -0.000001109 -0.000001755 33 1 0.000000199 -0.000001283 0.000001277 34 1 0.000000378 -0.000002201 0.000000912 35 1 -0.000000275 0.000001817 -0.000002112 36 1 -0.000000186 0.000001407 -0.000002376 37 1 -0.000000049 0.000000646 -0.000003505 38 1 -0.000000301 0.000001404 0.000001596 39 1 -0.000000510 0.000002553 0.000000795 40 1 0.000000170 -0.000001240 -0.000000226 41 1 -0.000000663 0.000003124 0.000000860 42 1 0.000000391 -0.000002570 0.000003260 43 1 0.000000735 -0.000003342 -0.000002009 44 1 -0.000000334 0.000001013 0.000005443 45 1 0.000000494 -0.000002294 -0.000002007 46 1 -0.000000279 0.000001618 -0.000000655 47 1 0.000000296 -0.000001156 -0.000001698 48 1 -0.000000529 0.000002783 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000060 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 1.06D-10 DEPred=-1.85D-11 R=-5.69D+00 Trust test=-5.69D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00089 0.00258 0.00269 0.00362 0.00526 Eigenvalues --- 0.00561 0.00987 0.01241 0.01503 0.01520 Eigenvalues --- 0.01819 0.01918 0.01958 0.02069 0.02078 Eigenvalues --- 0.02136 0.02143 0.02158 0.02176 0.02189 Eigenvalues --- 0.02195 0.02206 0.02212 0.02227 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02312 0.02476 Eigenvalues --- 0.02520 0.02566 0.02912 0.03879 0.04255 Eigenvalues --- 0.04876 0.04948 0.05523 0.05617 0.05693 Eigenvalues --- 0.05840 0.05898 0.06519 0.06715 0.07004 Eigenvalues --- 0.07451 0.08122 0.08587 0.09352 0.12250 Eigenvalues --- 0.14477 0.14601 0.15823 0.15967 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16022 0.16102 0.16119 0.16973 0.17406 Eigenvalues --- 0.17870 0.18881 0.20215 0.21969 0.22240 Eigenvalues --- 0.22759 0.22877 0.23439 0.23854 0.24177 Eigenvalues --- 0.24269 0.24714 0.24861 0.24968 0.25008 Eigenvalues --- 0.25146 0.25732 0.25880 0.26682 0.27491 Eigenvalues --- 0.28360 0.28901 0.29446 0.30339 0.31214 Eigenvalues --- 0.32741 0.33080 0.33928 0.34448 0.34517 Eigenvalues --- 0.34521 0.34570 0.34842 0.35050 0.35227 Eigenvalues --- 0.35402 0.35419 0.35444 0.35471 0.35543 Eigenvalues --- 0.35585 0.35645 0.35784 0.35983 0.36033 Eigenvalues --- 0.36381 0.41183 0.41907 0.42458 0.42692 Eigenvalues --- 0.42969 0.44617 0.45140 0.45712 0.46296 Eigenvalues --- 0.46749 0.47005 0.47597 0.47683 0.47835 Eigenvalues --- 0.48840 0.49133 0.49786 0.50458 0.52457 Eigenvalues --- 0.53451 0.54205 0.56350 0.57046 0.61458 Eigenvalues --- 0.64586 0.66979 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.40278266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.92943744D-04 Quartic linear search produced a step of -0.93741. Iteration 1 RMS(Cart)= 0.00007064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89667 0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 -0.00000 0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 -0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 0.00000 2.10045 A75 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 0.00000 2.09952 A77 2.09254 -0.00000 -0.00000 0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A82 2.09449 -0.00000 -0.00000 0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D4 3.13384 -0.00000 -0.00001 -0.00000 -0.00001 3.13383 D5 -2.80664 -0.00000 -0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 -0.00000 0.00000 -0.00000 -0.72663 D7 1.39527 0.00000 -0.00000 0.00000 0.00000 1.39527 D8 3.10392 -0.00000 0.00001 -0.00000 0.00000 3.10393 D9 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00001 -0.00000 0.00001 -0.98775 D11 1.09767 0.00000 0.00001 -0.00000 0.00001 1.09768 D12 -3.12507 0.00000 0.00001 -0.00000 0.00001 -3.12506 D13 2.10649 0.00000 0.00002 -0.00001 0.00001 2.10651 D14 -2.09127 0.00000 0.00002 -0.00000 0.00001 -2.09126 D15 -0.03082 0.00000 0.00002 -0.00001 0.00001 -0.03081 D16 -0.00585 -0.00000 0.00000 -0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D18 -3.10403 -0.00000 -0.00001 0.00000 -0.00001 -3.10404 D19 0.04491 0.00000 -0.00001 0.00000 -0.00001 0.04491 D20 -0.00684 -0.00000 -0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 0.00000 0.00001 -0.00000 0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D26 0.00816 0.00000 -0.00000 0.00000 -0.00000 0.00816 D27 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D30 -0.91897 0.00000 0.00001 -0.00001 0.00001 -0.91896 D31 1.24782 0.00000 0.00002 -0.00001 0.00001 1.24783 D32 -2.98659 0.00000 0.00002 -0.00001 0.00001 -2.98658 D33 -2.98954 0.00000 0.00001 -0.00001 0.00001 -2.98953 D34 -0.82275 0.00000 0.00001 -0.00001 0.00001 -0.82274 D35 1.22602 0.00000 0.00001 -0.00001 0.00001 1.22603 D36 1.17756 0.00000 0.00001 -0.00000 0.00001 1.17757 D37 -2.93883 0.00000 0.00002 -0.00001 0.00001 -2.93882 D38 -0.89006 0.00000 0.00001 -0.00001 0.00001 -0.89005 D39 1.16861 -0.00000 -0.00000 0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 -0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 -0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 -0.00000 0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 -0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09215 0.00000 0.00000 -0.00000 0.00000 -3.09214 D49 0.05437 0.00000 0.00000 -0.00000 0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 -0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 -0.00000 0.00000 2.16438 D54 1.12604 0.00000 0.00001 -0.00000 0.00001 1.12604 D55 -0.97613 0.00000 0.00001 -0.00000 0.00001 -0.97612 D56 -3.06563 0.00000 0.00001 -0.00000 0.00001 -3.06562 D57 -1.06837 -0.00000 0.00001 -0.00000 0.00001 -1.06836 D58 3.11265 -0.00000 0.00001 -0.00000 0.00001 3.11266 D59 1.02315 -0.00000 0.00001 -0.00000 0.00001 1.02316 D60 -3.11751 0.00000 0.00001 -0.00000 0.00001 -3.11750 D61 1.06351 0.00000 0.00001 -0.00000 0.00001 1.06352 D62 -1.02599 0.00000 0.00001 -0.00000 0.00001 -1.02598 D63 1.92541 0.00000 0.00004 -0.00001 0.00003 1.92544 D64 -1.24358 0.00000 0.00004 -0.00001 0.00003 -1.24354 D65 -2.17939 0.00000 0.00004 -0.00001 0.00003 -2.17936 D66 0.93481 0.00000 0.00004 -0.00001 0.00003 0.93484 D67 -0.11278 0.00000 0.00004 -0.00001 0.00003 -0.11274 D68 3.00142 0.00000 0.00004 -0.00001 0.00003 3.00145 D69 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 -0.00000 0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 -0.00000 0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 -0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 -0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 -0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 -0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 -0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D86 -3.13624 -0.00000 0.00001 0.00000 0.00001 -3.13623 D87 3.13942 -0.00000 -0.00001 0.00000 -0.00001 3.13942 D88 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05337 0.00000 0.00005 0.00003 0.00008 -3.05329 D90 0.08873 0.00000 0.00005 0.00003 0.00008 0.08880 D91 0.09211 0.00000 0.00005 0.00003 0.00009 0.09220 D92 -3.04897 0.00000 0.00005 0.00003 0.00009 -3.04889 D93 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 0.00001 0.00000 0.00001 -3.13705 D102 0.01130 0.00000 0.00001 0.00000 0.00001 0.01131 D103 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00001 0.00000 0.00001 -3.13079 D105 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 0.00000 -3.14046 D111 3.13284 0.00000 -0.00000 -0.00000 -0.00001 3.13283 D112 -0.00552 -0.00000 -0.00000 -0.00000 -0.00001 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.607895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570925 2 9 0 -3.564820 -1.109979 1.739314 3 9 0 -6.999551 -1.094728 -1.432813 4 8 0 -0.861947 0.278058 -1.256853 5 7 0 -2.124832 2.034349 0.723228 6 7 0 1.547882 -1.024379 0.235684 7 7 0 -1.821420 2.733844 -0.390131 8 7 0 -3.503555 3.733395 0.726709 9 7 0 8.642970 0.946359 -1.673444 10 6 0 -1.552119 -0.212996 -0.137301 11 6 0 -0.886020 -1.565479 0.263597 12 6 0 -1.425656 0.802115 1.021568 13 6 0 -3.028447 -0.454671 -0.474032 14 6 0 -0.803085 -2.517113 -0.931025 15 6 0 0.477277 -1.386077 0.874181 16 6 0 -3.962272 -0.887627 0.467560 17 6 0 -3.505739 -0.250991 -1.770247 18 6 0 2.648435 -0.970086 1.060242 19 6 0 -5.297761 -1.109807 0.177563 20 6 0 -4.837586 -0.460829 -2.112654 21 6 0 -3.129640 2.640729 1.372349 22 6 0 2.400714 -1.306942 2.367879 23 6 0 -5.712831 -0.887144 -1.126573 24 6 0 3.943316 -0.567490 0.493733 25 6 0 -2.678047 3.740844 -0.344526 26 6 0 5.121891 -0.592258 1.253809 27 6 0 4.010130 -0.145483 -0.841767 28 6 0 6.330835 -0.203729 0.702301 29 6 0 5.214304 0.244691 -1.404721 30 6 0 6.383946 0.218554 -0.633788 31 6 0 7.629336 0.619726 -1.207266 32 1 0 -1.530003 -2.010453 1.028560 33 1 0 -0.367219 1.031183 1.170260 34 1 0 -1.840322 0.404095 1.947700 35 1 0 -0.145410 -2.104240 -1.697318 36 1 0 -1.793420 -2.677840 -1.364704 37 1 0 -0.405320 -3.484086 -0.612447 38 1 0 -1.056706 1.232899 -1.319142 39 1 0 -2.797719 0.074424 -2.524081 40 1 0 -5.986095 -1.444429 0.944389 41 1 0 -5.196002 -0.299730 -3.123037 42 1 0 -3.543981 2.261831 2.296351 43 1 0 3.083539 -1.339296 3.204857 44 1 0 -2.698146 4.503504 -1.110951 45 1 0 5.101934 -0.923757 2.286710 46 1 0 3.099306 -0.127503 -1.429603 47 1 0 7.236916 -0.227490 1.298203 48 1 0 5.255659 0.571124 -2.438474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064536 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329911 8.709044 3.119501 4.804409 7 N 5.922095 4.727468 6.523663 2.775370 1.349415 8 N 7.145110 4.948474 6.340055 4.780373 2.188069 9 N 9.346511 12.841557 15.776958 9.537485 11.084824 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091200 6.377395 2.814713 5.019898 15 C 1.747558 4.142853 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251819 9.965665 4.387433 5.650158 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946307 3.793660 6.066201 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127949 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123664 5.183633 6.606410 25 C 7.063499 5.353432 6.575904 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547303 7.726291 27 C 4.971126 8.060527 11.066322 4.908036 6.696166 28 C 6.074675 9.991029 13.529663 7.470375 8.746870 29 C 6.288425 9.423009 12.287111 6.078142 7.848183 30 C 6.761767 10.313804 13.471494 7.272875 8.805562 31 C 8.186358 11.703988 14.730736 8.498299 10.043494 32 H 2.768740 2.335916 6.067360 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304287 6.347597 3.352949 2.058642 35 H 4.379225 4.948875 6.933133 2.526416 5.187010 36 H 4.785422 3.902689 5.441938 3.101066 5.164690 37 H 3.825406 4.598870 7.061580 3.844150 5.932442 38 H 5.198054 4.597158 6.383430 0.976490 2.440182 39 H 6.457647 4.490856 4.495906 2.322617 3.852154 40 H 6.933468 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850986 3.417576 6.092136 4.873800 2.130833 43 H 2.446577 6.811834 11.101194 6.171673 6.683345 44 H 7.998421 6.355023 7.067240 4.609480 3.128838 45 H 4.431603 8.686019 12.661359 7.040530 7.963731 46 H 4.900507 7.444318 10.145070 3.985705 6.049786 47 H 6.774614 10.846698 14.521968 8.507377 9.648256 48 H 7.112147 9.903578 12.408731 6.237565 8.161436 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693244 12.691193 0.000000 10 C 3.226061 2.969901 4.486493 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424065 1.545775 13 C 4.665946 3.410363 4.382625 11.816236 1.533407 14 C 3.019357 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293475 4.650959 12.916637 2.574844 17 C 5.491901 3.694711 4.702141 12.207954 2.546485 18 C 1.376248 5.983501 7.751190 6.861505 4.433052 19 C 6.846423 5.213528 5.193972 14.212601 3.864356 20 C 6.826894 4.719139 5.237665 13.560917 3.841579 21 C 6.050143 2.196917 1.323096 12.277707 3.593238 22 C 2.313746 6.462275 7.934660 7.770162 4.805990 23 C 7.388676 5.366281 5.446553 14.482742 4.329510 24 C 2.452232 6.701657 8.602777 5.392137 5.542894 25 C 6.395504 1.322852 1.352428 11.736295 4.116249 26 C 3.741235 7.872424 9.663717 4.830544 6.827989 27 C 2.827724 6.519316 8.600074 4.831874 5.607089 28 C 4.875226 8.733957 10.593241 3.508965 7.927545 29 C 4.212377 7.531713 9.628869 3.510028 6.899298 30 C 5.068370 8.585692 10.581481 2.591095 7.963282 31 C 6.462915 9.718745 11.720770 1.162525 9.281022 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960807 2.729208 4.163567 9.448670 2.159093 34 H 4.056040 3.300537 3.916810 11.104330 2.193421 35 H 2.787443 5.284393 7.157585 9.302814 2.826533 36 H 4.057028 5.498809 6.957191 11.052076 2.764092 37 H 3.253381 6.381020 7.967712 10.130454 3.498706 38 H 3.781093 1.923717 4.052784 9.710373 1.932044 39 H 5.263832 3.546747 4.945089 11.505357 2.707554 40 H 7.578887 6.048423 5.746325 15.052524 4.727222 41 H 7.568758 5.297088 5.826750 13.970369 4.711690 42 H 6.400984 3.226019 2.151955 12.884546 4.001868 43 H 3.357589 7.319360 8.675437 7.741402 5.824766 44 H 7.099272 2.102362 2.149127 11.899185 4.950428 45 H 4.104645 8.275044 9.908436 5.631971 7.117403 46 H 2.446320 5.786308 7.946948 5.651977 4.828365 47 H 5.842010 9.678504 11.461803 3.490787 8.905505 48 H 4.841938 7.678419 9.835760 3.492842 7.228837 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637307 1.396233 3.625457 4.913841 18 C 3.671717 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823458 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571847 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524522 24 C 4.936743 5.565994 7.039515 5.325344 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166253 6.698402 8.332608 6.601811 4.727230 27 C 5.216369 5.823894 7.054955 5.366529 4.118811 28 C 7.357297 7.827951 9.436254 7.675435 5.974247 29 C 6.578295 7.091310 8.324556 6.637840 5.503837 30 C 7.539263 8.004414 9.437791 7.695820 6.303773 31 C 8.913465 9.327050 10.736866 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180703 3.539691 1.090966 2.741551 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756997 3.870880 2.129759 3.637645 4.940329 40 H 5.146736 5.084341 3.426256 5.615285 6.464017 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612515 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352982 6.869400 8.599118 6.910995 4.857615 46 H 4.562623 5.229504 6.210435 4.602985 3.710318 47 H 8.297151 8.727931 10.419698 8.651789 6.871306 48 H 7.041767 7.527631 8.575412 6.965486 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736471 4.287121 6.820670 4.493861 4.968097 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791932 1.469603 9.262374 9.160178 25 C 4.871494 4.318854 7.248286 5.537535 5.044199 26 C 9.122907 9.148627 2.509623 10.487864 10.513873 27 C 8.113218 7.573737 2.480287 9.413065 8.944086 28 C 10.318472 10.142678 3.778293 11.675640 11.520577 29 C 9.433829 8.741766 3.759709 10.716427 10.101457 30 C 10.463309 9.965836 4.270439 11.784953 11.338933 31 C 11.808579 11.183246 5.698989 13.115597 12.546373 32 H 2.737040 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620960 5.466217 5.743500 34 H 2.891718 4.126243 4.777540 4.168834 5.120367 35 H 4.553601 3.838185 4.086075 5.572325 4.988970 36 H 3.356483 2.997682 5.341054 4.137357 3.839468 37 H 4.534305 4.626662 4.294590 5.495207 5.570968 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780477 7.093607 4.351201 5.340938 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757951 4.867453 7.953628 6.318823 5.497746 45 H 9.245022 9.539578 2.743361 10.613047 10.879465 46 H 7.351387 6.614976 2.666938 8.605733 7.973200 47 H 11.249336 11.172313 4.654271 12.615564 12.549183 48 H 9.774622 8.825219 4.627522 11.001993 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816095 2.537485 9.796364 0.000000 25 C 2.088504 7.657095 5.589256 7.943983 0.000000 26 C 8.863070 3.026008 11.097043 1.402629 9.064738 27 C 7.977569 3.773729 9.755365 1.402182 7.751291 28 C 9.901539 4.408750 12.200890 2.424060 9.890170 29 C 9.114522 4.955437 10.989118 2.424701 8.696914 30 C 10.019972 5.215676 12.157197 2.801043 9.726764 31 C 11.246974 6.620589 13.427233 4.229613 10.804067 32 H 4.930571 4.211799 4.837610 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646951 3.869982 34 H 2.644976 4.592449 5.110263 6.042223 4.134002 35 H 6.390870 4.862537 5.727412 4.886715 6.512243 36 H 6.128958 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636392 5.931113 5.351710 7.578699 38 H 3.677386 5.656737 5.119684 5.614992 3.141403 39 H 4.677420 7.270705 3.372761 7.413556 4.267015 40 H 5.003100 8.507867 2.161972 9.978243 6.284229 41 H 5.755402 9.427340 2.144303 9.832591 5.512391 42 H 1.081213 6.934022 5.131897 8.204517 3.148262 43 H 7.602780 1.080661 9.815389 2.947048 8.461786 44 H 3.134150 8.477141 6.176378 8.508761 1.081417 45 H 9.016674 2.729470 11.340678 2.164275 9.445105 46 H 7.369790 4.037323 8.850008 2.145964 7.036996 47 H 10.756285 5.069346 13.191309 3.407429 10.805218 48 H 9.440279 5.897361 11.142504 3.408302 8.796331 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072389 7.516130 8.388234 33 H 5.724759 4.959232 6.827000 6.196975 7.035140 34 H 7.067291 6.504687 8.287839 7.812291 8.621896 35 H 6.224122 4.673030 7.163229 5.859149 7.011345 36 H 7.682954 6.353542 8.740552 7.592825 8.705898 37 H 6.511193 5.540312 7.606910 6.790556 7.733313 38 H 6.937315 5.272633 7.792682 6.348972 7.540684 39 H 8.799837 7.016078 9.685939 8.091630 9.375338 40 H 11.144922 10.237292 12.381628 11.568077 12.580703 41 H 11.211657 9.485824 12.145385 10.565201 11.855808 42 H 9.183139 8.526872 10.302037 9.719792 10.551040 43 H 2.918823 4.319598 4.254084 5.319528 5.296676 44 H 9.628700 8.166181 10.342554 8.990588 10.053501 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352654 3.259401 0.000000 34 H 9.983723 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254772 4.738210 0.000000 36 H 9.984341 2.498501 4.713485 4.524660 1.776397 37 H 9.041614 2.475764 4.854601 4.871502 1.774394 38 H 8.708377 4.031755 2.590985 3.460235 3.479939 39 H 10.524013 4.309881 4.524474 4.584988 3.530561 40 H 13.938089 4.492686 6.144220 4.648776 6.444190 41 H 13.000187 5.796713 6.597035 6.121138 5.549541 42 H 11.824333 4.890380 3.588090 2.544640 6.823654 43 H 6.630902 5.145046 4.654728 5.372547 5.919677 44 H 11.034034 6.955121 4.763838 5.186170 7.107923 45 H 4.580172 6.837137 5.914380 7.076230 6.693327 46 H 4.596625 5.569432 4.485380 6.007387 3.808850 47 H 2.673788 8.950449 7.708664 9.122335 8.184991 48 H 2.674431 8.045500 6.697117 8.343822 6.072761 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150830 4.694775 2.413518 0.000000 40 H 4.942848 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500100 4.298667 42 H 6.392820 7.164346 4.507442 5.345860 4.639837 43 H 6.815961 5.598578 6.650142 8.331178 9.347676 44 H 7.242557 8.325091 3.665314 4.650118 7.100207 45 H 7.997220 6.729802 7.455346 9.302934 11.181114 46 H 5.517898 4.921056 4.374395 6.001131 9.482334 47 H 9.728425 8.524070 8.818583 10.742202 13.283605 48 H 7.835704 7.199013 6.444905 8.069135 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283986 0.000000 45 H 11.649131 9.214114 2.256010 10.091606 0.000000 46 H 8.468147 7.982789 4.790293 7.426858 4.295988 47 H 13.195834 11.109490 4.703401 11.264626 2.453586 48 H 10.510196 10.134630 6.341529 8.971563 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336759284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000003 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3375 2812. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000575 -0.000002790 -0.000001904 2 9 0.000000392 -0.000001989 -0.000000377 3 9 -0.000000223 0.000001272 0.000000418 4 8 -0.000000282 0.000001274 0.000000547 5 7 0.000000225 -0.000000910 0.000002688 6 7 0.000000131 -0.000000265 -0.000001344 7 7 -0.000000224 0.000000305 0.000003313 8 7 -0.000000002 -0.000000890 0.000004732 9 7 -0.000000280 0.000002112 -0.000000760 10 6 0.000000038 0.000000072 0.000000195 11 6 0.000000080 -0.000000330 -0.000001347 12 6 0.000000137 -0.000001145 0.000001300 13 6 -0.000000064 0.000000401 0.000000186 14 6 -0.000000089 0.000000930 -0.000002449 15 6 0.000000242 -0.000000880 -0.000001459 16 6 0.000000077 -0.000000703 0.000000105 17 6 -0.000000407 0.000001744 0.000000512 18 6 0.000000179 -0.000001052 -0.000001521 19 6 0.000000139 -0.000000386 0.000000081 20 6 -0.000000426 0.000002064 0.000000644 21 6 0.000000148 -0.000001536 0.000003591 22 6 0.000000582 -0.000002480 -0.000001804 23 6 -0.000000254 0.000001010 0.000000231 24 6 0.000000128 -0.000000430 -0.000001334 25 6 -0.000000185 0.000000272 0.000004780 26 6 0.000000333 -0.000001154 -0.000001574 27 6 -0.000000135 0.000000995 -0.000001013 28 6 0.000000195 -0.000000523 -0.000001548 29 6 -0.000000186 0.000001651 -0.000000674 30 6 -0.000000025 0.000000932 -0.000001103 31 6 -0.000000641 0.000001382 -0.000000679 32 1 0.000000297 -0.000001171 -0.000001739 33 1 0.000000203 -0.000001281 0.000001253 34 1 0.000000402 -0.000002173 0.000000929 35 1 -0.000000286 0.000001801 -0.000002130 36 1 -0.000000198 0.000001377 -0.000002374 37 1 -0.000000013 0.000000633 -0.000003529 38 1 -0.000000327 0.000001356 0.000001626 39 1 -0.000000510 0.000002567 0.000000769 40 1 0.000000235 -0.000001234 -0.000000186 41 1 -0.000000646 0.000003129 0.000000874 42 1 0.000000408 -0.000002598 0.000003279 43 1 0.000000731 -0.000003333 -0.000001976 44 1 -0.000000379 0.000001046 0.000005467 45 1 0.000000503 -0.000002264 -0.000001964 46 1 -0.000000292 0.000001596 -0.000000679 47 1 0.000000249 -0.000001146 -0.000001667 48 1 -0.000000553 0.000002741 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001490 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 0.000000036 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 5.46D-12 DEPred=-3.61D-11 R=-1.51D-01 Trust test=-1.51D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00086 0.00197 0.00278 0.00362 0.00538 Eigenvalues --- 0.00566 0.00988 0.01248 0.01501 0.01518 Eigenvalues --- 0.01818 0.01920 0.01960 0.02069 0.02078 Eigenvalues --- 0.02136 0.02144 0.02167 0.02176 0.02189 Eigenvalues --- 0.02195 0.02206 0.02211 0.02228 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02310 0.02484 Eigenvalues --- 0.02521 0.02583 0.02916 0.03880 0.04324 Eigenvalues --- 0.04893 0.04972 0.05532 0.05620 0.05697 Eigenvalues --- 0.05835 0.05904 0.06568 0.06721 0.07015 Eigenvalues --- 0.07464 0.08160 0.08594 0.09367 0.12398 Eigenvalues --- 0.14635 0.14976 0.15829 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16044 0.16101 0.16133 0.17005 0.17479 Eigenvalues --- 0.17929 0.18890 0.20172 0.21974 0.22299 Eigenvalues --- 0.22762 0.23054 0.23450 0.23947 0.24237 Eigenvalues --- 0.24295 0.24713 0.24891 0.24966 0.25008 Eigenvalues --- 0.25172 0.25762 0.25888 0.26741 0.27517 Eigenvalues --- 0.28390 0.28942 0.29433 0.30495 0.31118 Eigenvalues --- 0.32702 0.33074 0.34109 0.34449 0.34515 Eigenvalues --- 0.34546 0.34582 0.34836 0.35056 0.35264 Eigenvalues --- 0.35402 0.35419 0.35451 0.35475 0.35544 Eigenvalues --- 0.35585 0.35647 0.35795 0.35970 0.36043 Eigenvalues --- 0.36459 0.41297 0.41906 0.42465 0.42855 Eigenvalues --- 0.43056 0.44711 0.45126 0.45703 0.46293 Eigenvalues --- 0.46746 0.47080 0.47609 0.47685 0.47858 Eigenvalues --- 0.48838 0.49123 0.49826 0.50410 0.52471 Eigenvalues --- 0.53479 0.54281 0.56462 0.57045 0.61431 Eigenvalues --- 0.64625 0.66977 1.26683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.19041194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58530 0.41470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 -0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 -0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 -0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 -0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 -0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 -0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 -0.00000 0.00000 -0.00000 2.00060 A46 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 -0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 -0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A54 1.92724 0.00000 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-3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.531979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704311 2.570911 2 9 0 -3.564815 -1.109976 1.739316 3 9 0 -6.999559 -1.094712 -1.432797 4 8 0 -0.861950 0.278053 -1.256862 5 7 0 -2.124821 2.034346 0.723227 6 7 0 1.547880 -1.024383 0.235679 7 7 0 -1.821415 2.733839 -0.390134 8 7 0 -3.503532 3.733401 0.726722 9 7 0 8.642965 0.946385 -1.673429 10 6 0 -1.552119 -0.213000 -0.137308 11 6 0 -0.886023 -1.565485 0.263586 12 6 0 -1.425648 0.802109 1.021563 13 6 0 -3.028449 -0.454670 -0.474033 14 6 0 -0.803089 -2.517115 -0.931040 15 6 0 0.477275 -1.386090 0.874171 16 6 0 -3.962271 -0.887623 0.467564 17 6 0 -3.505745 -0.250989 -1.770245 18 6 0 2.648432 -0.970097 1.060237 19 6 0 -5.297763 -1.109798 0.177571 20 6 0 -4.837595 -0.460822 -2.112647 21 6 0 -3.129618 2.640733 1.372359 22 6 0 2.400712 -1.306969 2.367870 23 6 0 -5.712837 -0.887133 -1.126563 24 6 0 3.943313 -0.567492 0.493734 25 6 0 -2.678035 3.740845 -0.344520 26 6 0 5.121878 -0.592213 1.253826 27 6 0 4.010136 -0.145524 -0.841779 28 6 0 6.330822 -0.203678 0.702320 29 6 0 5.214310 0.244656 -1.404729 30 6 0 6.383942 0.218565 -0.633780 31 6 0 7.629331 0.619746 -1.207254 32 1 0 -1.530007 -2.010462 1.028547 33 1 0 -0.367210 1.031173 1.170250 34 1 0 -1.840311 0.404089 1.947696 35 1 0 -0.145413 -2.104241 -1.697331 36 1 0 -1.793424 -2.677838 -1.364720 37 1 0 -0.405327 -3.484090 -0.612465 38 1 0 -1.056708 1.232895 -1.319149 39 1 0 -2.797727 0.074424 -2.524082 40 1 0 -5.986096 -1.444417 0.944400 41 1 0 -5.196014 -0.299721 -3.123029 42 1 0 -3.543953 2.261837 2.296365 43 1 0 3.083537 -1.339336 3.204848 44 1 0 -2.698136 4.503505 -1.110946 45 1 0 5.101915 -0.923676 2.286738 46 1 0 3.099319 -0.127579 -1.429626 47 1 0 7.236896 -0.227401 1.298235 48 1 0 5.255671 0.571059 -2.438491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601778 4.267222 6.291716 0.000000 5 N 5.064544 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329906 8.709046 3.119503 4.804400 7 N 5.922107 4.727464 6.523659 2.775369 1.349415 8 N 7.145117 4.948475 6.340064 4.780375 2.188069 9 N 9.346512 12.841547 15.776963 9.537484 11.084802 10 C 3.853962 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662126 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091206 6.377400 2.814710 5.019898 15 C 1.747557 4.142850 7.830074 3.017316 4.300357 16 C 5.223594 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251812 9.965665 4.387438 5.650150 19 C 6.530186 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946312 3.793662 6.066210 4.199687 1.341154 22 C 1.711045 6.001783 10.141756 5.127957 5.860860 23 C 7.489513 3.588442 1.338851 4.990566 4.983034 24 C 3.976363 7.630056 11.123666 5.183636 6.606396 25 C 7.063509 5.353431 6.575906 4.015153 2.087647 26 C 4.700494 8.715642 12.425767 6.547298 7.726253 27 C 4.971126 8.060527 11.066330 4.908048 6.696176 28 C 6.074675 9.991014 13.529661 7.470370 8.746833 29 C 6.288426 9.423008 12.287119 6.078150 7.848186 30 C 6.761767 10.313796 13.471498 7.272876 8.805543 31 C 8.186359 11.703979 14.730739 8.498298 10.043472 32 H 2.768738 2.335918 6.067357 3.302528 4.099694 33 H 3.269612 3.890120 7.435274 2.588982 2.072531 34 H 3.396708 2.304286 6.347597 3.352949 2.058642 35 H 4.379222 4.948880 6.933142 2.526414 5.187009 36 H 4.785418 3.902698 5.441945 3.101060 5.164690 37 H 3.825399 4.598875 7.061584 3.844148 5.932442 38 H 5.198064 4.597157 6.383428 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852157 40 H 6.933462 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417582 6.092150 4.873803 2.130833 43 H 2.446576 6.811826 11.101190 6.171682 6.683349 44 H 7.998432 6.355021 7.067239 4.609480 3.128838 45 H 4.431604 8.685999 12.661353 7.040521 7.963678 46 H 4.900507 7.444325 10.145083 3.985729 6.049821 47 H 6.774614 10.846679 14.521964 8.507368 9.648206 48 H 7.112147 9.903582 12.408742 6.237579 8.161454 6 7 8 9 10 6 N 0.000000 7 N 5.086062 0.000000 8 N 6.956608 2.253000 0.000000 9 N 7.607158 10.693226 12.691161 0.000000 10 C 3.226058 2.969899 4.486495 10.375142 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577088 2.425098 3.605136 10.424047 1.545775 13 C 4.665946 3.410360 4.382631 11.816235 1.533408 14 C 3.019361 5.376066 7.007819 10.088356 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516724 4.293471 4.650964 12.916633 2.574844 17 C 5.491903 3.694708 4.702150 12.207958 2.546485 18 C 1.376248 5.983498 7.751180 6.861506 4.433050 19 C 6.846422 5.213523 5.193978 14.212599 3.864356 20 C 6.826897 4.719136 5.237676 13.560923 3.841579 21 C 6.050132 2.196917 1.323096 12.277676 3.593242 22 C 2.313746 6.462281 7.934658 7.770163 4.805992 23 C 7.388677 5.366277 5.446561 14.482745 4.329510 24 C 2.452232 6.701649 8.602759 5.392137 5.542892 25 C 6.395497 1.322853 1.352428 11.736270 4.116250 26 C 3.741237 7.872391 9.663668 4.830544 6.827978 27 C 2.827722 6.519333 8.600085 4.831874 5.607095 28 C 4.875228 8.733924 10.593191 3.508965 7.927535 29 C 4.212375 7.531723 9.628873 3.510028 6.899301 30 C 5.068370 8.585677 10.581455 2.591095 7.963278 31 C 6.462915 9.718729 11.720741 1.162525 9.281017 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960794 2.729210 4.163565 9.448648 2.159093 34 H 4.056029 3.300537 3.916810 11.104310 2.193421 35 H 2.787447 5.284389 7.157588 9.302820 2.826533 36 H 4.057032 5.498804 6.957197 11.052082 2.764091 37 H 3.253387 6.381017 7.967715 10.130466 3.498705 38 H 3.781094 1.923715 4.052786 9.710368 1.932044 39 H 5.263835 3.546746 4.945099 11.505362 2.707553 40 H 7.578886 6.048419 5.746330 15.052521 4.727223 41 H 7.568762 5.297086 5.826762 13.970378 4.711690 42 H 6.400971 3.226019 2.151955 12.884511 4.001872 43 H 3.357589 7.319371 8.675439 7.741404 5.824769 44 H 7.099267 2.102362 2.149127 11.899162 4.950428 45 H 4.104650 8.274996 9.908367 5.631970 7.117389 46 H 2.446315 5.786353 7.946990 5.651977 4.828380 47 H 5.842012 9.678457 11.461735 3.490787 8.905491 48 H 4.841935 7.678446 9.835783 3.492843 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819917 4.485908 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443010 5.903103 4.274512 2.218466 19 C 4.436045 4.400111 2.450218 4.838559 5.823457 20 C 4.741485 4.802046 2.440923 4.679933 6.166445 21 C 4.894422 2.531226 3.605678 6.109155 5.428919 22 C 3.911198 4.571847 6.186971 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565982 7.039514 5.325349 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166256 6.698371 8.332601 6.601828 4.727231 27 C 5.216368 5.823899 7.054962 5.366521 4.118810 28 C 7.357299 7.827921 9.436247 7.675451 5.974248 29 C 6.578294 7.091310 8.324561 6.637835 5.503836 30 C 7.539264 8.004398 9.437790 7.695826 6.303773 31 C 8.913465 9.327032 10.736865 9.001217 7.714118 32 H 1.094479 2.814515 2.631266 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119038 35 H 2.164246 4.180700 3.539695 1.090966 2.741551 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778561 3.744708 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625597 5.710283 3.426299 5.386969 7.024529 42 H 5.083815 2.871087 3.914110 6.384893 5.612511 43 H 4.945661 5.448419 7.188405 5.796429 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979344 45 H 6.352988 6.869358 8.599107 6.911021 4.857619 46 H 4.562619 5.229529 6.210450 4.602963 3.710316 47 H 8.297155 8.727892 10.419688 8.651810 6.871307 48 H 7.041765 7.527641 8.575422 6.965473 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811949 0.000000 19 C 1.384556 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736477 4.287130 6.820657 4.493868 4.968108 22 C 6.653914 7.288713 1.372863 8.006422 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912107 7.791935 1.469603 9.262372 9.160182 25 C 4.871494 4.318858 7.248280 5.537534 5.044202 26 C 9.122897 9.148624 2.509623 10.487857 10.513872 27 C 8.113222 7.573747 2.480287 9.413070 8.944096 28 C 10.318462 10.142676 3.778293 11.675633 11.520577 29 C 9.433832 8.741775 3.759709 10.716431 10.101467 30 C 10.463305 9.965840 4.270439 11.784951 11.338938 31 C 11.808575 11.183250 5.698989 13.115595 12.546378 32 H 2.737039 3.851302 4.306125 3.966275 4.817533 33 H 4.135216 4.487857 3.620950 5.466216 5.743501 34 H 2.891718 4.126244 4.777528 4.168833 5.120368 35 H 4.553607 3.838189 4.086078 5.572333 4.988976 36 H 3.356491 2.997681 5.341057 4.137366 3.839470 37 H 4.534309 4.626661 4.294594 5.495211 5.570969 38 H 4.016371 2.898824 4.923689 5.070989 4.218224 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665870 4.780489 7.093591 4.351213 5.340952 43 H 7.572330 8.327946 2.219236 8.914217 9.580807 44 H 5.757950 4.867455 7.953624 6.318821 5.497747 45 H 9.245008 9.539572 2.743362 10.613035 10.879461 46 H 7.351398 6.614993 2.666937 8.605743 7.973215 47 H 11.249323 11.172308 4.654271 12.615553 12.549180 48 H 9.774629 8.825233 4.627522 11.002001 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867309 0.000000 23 C 5.036216 8.844038 0.000000 24 C 7.816075 2.537486 9.796365 0.000000 25 C 2.088504 7.657098 5.589257 7.943971 0.000000 26 C 8.863023 3.026007 11.097040 1.402629 9.064698 27 C 7.977576 3.773731 9.755373 1.402182 7.751307 28 C 9.901492 4.408750 12.200887 2.424060 9.890128 29 C 9.114523 4.955439 10.989125 2.424701 8.696923 30 C 10.019946 5.215677 12.157199 2.801044 9.726744 31 C 11.246945 6.620590 13.427236 4.229613 10.804044 32 H 4.930575 4.211797 4.837607 5.685544 6.023355 33 H 3.203503 3.816096 6.126254 4.646935 3.869983 34 H 2.644977 4.592443 5.110263 6.042208 4.134003 35 H 6.390873 4.862536 5.727420 4.886721 6.512242 36 H 6.128965 5.779472 4.315686 6.388863 6.559179 37 H 6.991047 4.636390 5.931117 5.351719 7.578699 38 H 3.677388 5.656746 5.119682 5.614993 3.141404 39 H 4.677429 7.270709 3.372761 7.413561 4.267020 40 H 5.003106 8.507861 2.161972 9.978239 6.284228 41 H 5.755413 9.427341 2.144303 9.832597 5.512395 42 H 1.081213 6.934012 5.131911 8.204494 3.148262 43 H 7.602779 1.080661 9.815386 2.947049 8.461794 44 H 3.134150 8.477146 6.176378 8.508751 1.081417 45 H 9.016608 2.729468 11.340671 2.164276 9.445046 46 H 7.369825 4.037325 8.850021 2.145964 7.037043 47 H 10.756221 5.069345 13.191303 3.407429 10.805159 48 H 9.440296 5.897363 11.142516 3.408302 8.796359 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516129 8.388235 33 H 5.724723 4.959237 6.826964 6.196974 7.035120 34 H 7.067259 6.504688 8.287807 7.812288 8.621878 35 H 6.224139 4.673021 7.163245 5.859143 7.011351 36 H 7.682970 6.353534 8.740567 7.592820 8.705903 37 H 6.511221 5.540300 7.606936 6.790549 7.733324 38 H 6.937301 5.272649 7.792668 6.348984 7.540681 39 H 8.799838 7.016091 9.685940 8.091642 9.375344 40 H 11.144913 10.237295 12.381619 11.568079 12.580700 41 H 11.211659 9.485836 12.145389 10.565214 11.855816 42 H 9.183088 8.526875 10.301986 9.719788 10.551010 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628660 8.166201 10.342513 8.990600 10.053484 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352632 3.259404 0.000000 34 H 9.983704 2.602149 1.779799 0.000000 35 H 8.252692 3.058808 4.254766 4.738209 0.000000 36 H 9.984347 2.498501 4.713483 4.524663 1.776397 37 H 9.041625 2.475764 4.854598 4.871503 1.774394 38 H 8.708373 4.031755 2.590986 3.460236 3.479936 39 H 10.524019 4.309876 4.524475 4.584989 3.530562 40 H 13.938086 4.492685 6.144220 4.648776 6.444198 41 H 13.000196 5.796708 6.597035 6.121139 5.549547 42 H 11.824301 4.890386 3.588087 2.544640 6.823659 43 H 6.630904 5.145044 4.654734 5.372544 5.919675 44 H 11.034013 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837143 5.914330 7.076186 6.693354 46 H 4.596625 5.569427 4.485407 6.007405 3.808824 47 H 2.673788 8.950454 7.708619 9.122294 8.185012 48 H 2.674431 8.045497 6.697126 8.343828 6.072747 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979781 4.813901 0.000000 39 H 3.150824 4.694771 2.413517 0.000000 40 H 4.942859 6.142400 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768306 2.500100 4.298667 42 H 6.392831 7.164352 4.507444 5.345871 4.639848 43 H 6.815958 5.598573 6.650154 8.331183 9.347668 44 H 7.242554 8.325090 3.665314 4.650121 7.100204 45 H 7.997245 6.729845 7.455324 9.302931 11.181101 46 H 5.517878 4.921023 4.374432 6.001149 9.482343 47 H 9.728446 8.524106 8.818562 10.742200 13.283593 48 H 7.835692 7.198994 6.444927 8.069151 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217775 0.000000 43 H 10.472525 7.597197 0.000000 44 H 5.775712 4.165362 9.283996 0.000000 45 H 11.649130 9.214044 2.256003 10.091547 0.000000 46 H 8.468163 7.982817 4.790297 7.426909 4.295989 47 H 13.195835 11.109422 4.703399 11.264567 2.453585 48 H 10.510212 10.134642 6.341534 8.971596 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336915242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3478 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000626 -0.000002729 -0.000001839 2 9 0.000000409 -0.000002016 -0.000000298 3 9 -0.000000279 0.000001265 0.000000379 4 8 -0.000000230 0.000001309 0.000000563 5 7 0.000000050 -0.000000821 0.000002722 6 7 0.000000046 -0.000000241 -0.000001349 7 7 -0.000000143 0.000000319 0.000003470 8 7 -0.000000026 -0.000000938 0.000004856 9 7 -0.000000398 0.000002041 -0.000000714 10 6 -0.000000082 0.000000081 0.000000242 11 6 0.000000122 -0.000000361 -0.000001396 12 6 0.000000205 -0.000001190 0.000001243 13 6 -0.000000098 0.000000357 0.000000285 14 6 -0.000000131 0.000000960 -0.000002422 15 6 0.000000212 -0.000000907 -0.000001512 16 6 0.000000156 -0.000000609 -0.000000147 17 6 -0.000000347 0.000001742 0.000000583 18 6 0.000000340 -0.000001077 -0.000001449 19 6 0.000000027 -0.000000401 -0.000000026 20 6 -0.000000417 0.000002075 0.000000601 21 6 0.000000230 -0.000001637 0.000003532 22 6 0.000000492 -0.000002453 -0.000001815 23 6 -0.000000177 0.000000965 0.000000462 24 6 0.000000093 -0.000000405 -0.000001355 25 6 -0.000000174 0.000000253 0.000004599 26 6 0.000000309 -0.000001187 -0.000001613 27 6 -0.000000168 0.000001028 -0.000000914 28 6 0.000000152 -0.000000557 -0.000001465 29 6 -0.000000324 0.000001660 -0.000000740 30 6 -0.000000136 0.000000865 -0.000000995 31 6 -0.000000246 0.000001545 -0.000000860 32 1 0.000000304 -0.000001180 -0.000001727 33 1 0.000000209 -0.000001294 0.000001267 34 1 0.000000411 -0.000002130 0.000000886 35 1 -0.000000286 0.000001775 -0.000002124 36 1 -0.000000185 0.000001367 -0.000002383 37 1 -0.000000003 0.000000611 -0.000003546 38 1 -0.000000322 0.000001358 0.000001614 39 1 -0.000000542 0.000002584 0.000000753 40 1 0.000000268 -0.000001233 -0.000000183 41 1 -0.000000651 0.000003136 0.000000849 42 1 0.000000413 -0.000002575 0.000003230 43 1 0.000000719 -0.000003340 -0.000001991 44 1 -0.000000396 0.000001089 0.000005466 45 1 0.000000519 -0.000002303 -0.000001960 46 1 -0.000000294 0.000001618 -0.000000703 47 1 0.000000281 -0.000001180 -0.000001666 48 1 -0.000000538 0.000002766 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001490 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 0.000000021 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -5.59D-11 DEPred=-1.53D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00198 0.00279 0.00365 0.00533 Eigenvalues --- 0.00564 0.00987 0.01247 0.01491 0.01518 Eigenvalues --- 0.01818 0.01920 0.01970 0.02069 0.02078 Eigenvalues --- 0.02136 0.02144 0.02160 0.02175 0.02188 Eigenvalues --- 0.02194 0.02207 0.02212 0.02225 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02311 0.02481 Eigenvalues --- 0.02521 0.02575 0.02914 0.03886 0.04439 Eigenvalues --- 0.04894 0.04955 0.05527 0.05618 0.05695 Eigenvalues --- 0.05860 0.05899 0.06561 0.06716 0.07025 Eigenvalues --- 0.07459 0.08142 0.08599 0.09368 0.12373 Eigenvalues --- 0.14627 0.14962 0.15817 0.15968 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16015 Eigenvalues --- 0.16031 0.16098 0.16125 0.16986 0.17497 Eigenvalues --- 0.17881 0.18890 0.20347 0.21975 0.22252 Eigenvalues --- 0.22766 0.22927 0.23435 0.23894 0.24194 Eigenvalues --- 0.24274 0.24719 0.24858 0.24980 0.25008 Eigenvalues --- 0.25187 0.25769 0.25888 0.26732 0.27521 Eigenvalues --- 0.28382 0.28900 0.29450 0.30469 0.31220 Eigenvalues --- 0.32730 0.33092 0.34005 0.34448 0.34515 Eigenvalues --- 0.34544 0.34564 0.34840 0.35066 0.35261 Eigenvalues --- 0.35403 0.35418 0.35451 0.35476 0.35550 Eigenvalues --- 0.35587 0.35647 0.35784 0.35969 0.36041 Eigenvalues --- 0.36395 0.41311 0.41980 0.42464 0.42758 Eigenvalues --- 0.42991 0.44578 0.45199 0.45698 0.46332 Eigenvalues --- 0.46746 0.47068 0.47600 0.47686 0.47856 Eigenvalues --- 0.48838 0.49130 0.49928 0.50434 0.52493 Eigenvalues --- 0.53489 0.54306 0.56463 0.57115 0.61542 Eigenvalues --- 0.64592 0.66853 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.41891262D-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: 0.65183 0.34817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 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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 0.000015 0.000004 NO Predicted change in Energy=-4.772706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704284 2.570920 2 9 0 -3.564820 -1.109982 1.739312 3 9 0 -6.999551 -1.094725 -1.432816 4 8 0 -0.861947 0.278065 -1.256851 5 7 0 -2.124834 2.034348 0.723236 6 7 0 1.547883 -1.024379 0.235681 7 7 0 -1.821424 2.733846 -0.390121 8 7 0 -3.503559 3.733392 0.726723 9 7 0 8.642973 0.946352 -1.673445 10 6 0 -1.552119 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263593 12 6 0 -1.425657 0.802114 1.021572 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517107 -0.931033 15 6 0 0.477278 -1.386078 0.874177 16 6 0 -3.962272 -0.887627 0.467558 17 6 0 -3.505739 -0.250986 -1.770247 18 6 0 2.648435 -0.970088 1.060240 19 6 0 -5.297761 -1.109807 0.177560 20 6 0 -4.837586 -0.460823 -2.112655 21 6 0 -3.129642 2.640725 1.372360 22 6 0 2.400714 -1.306946 2.367876 23 6 0 -5.712831 -0.887140 -1.126575 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678052 3.740845 -0.344512 26 6 0 5.121885 -0.592225 1.253819 27 6 0 4.010139 -0.145519 -0.841779 28 6 0 6.330830 -0.203699 0.702310 29 6 0 5.214313 0.244653 -1.404733 30 6 0 6.383949 0.218549 -0.633789 31 6 0 7.629339 0.619721 -1.207267 32 1 0 -1.530002 -2.010455 1.028554 33 1 0 -0.367220 1.031182 1.170263 34 1 0 -1.840321 0.404091 1.947703 35 1 0 -0.145410 -2.104230 -1.697326 36 1 0 -1.793419 -2.677835 -1.364712 37 1 0 -0.405317 -3.484080 -0.612459 38 1 0 -1.056708 1.232905 -1.319138 39 1 0 -2.797719 0.074432 -2.524080 40 1 0 -5.986096 -1.444431 0.944385 41 1 0 -5.196002 -0.299722 -3.123038 42 1 0 -3.543982 2.261823 2.296361 43 1 0 3.083539 -1.339305 3.204854 44 1 0 -2.698152 4.503508 -1.110935 45 1 0 5.101923 -0.923694 2.286729 46 1 0 3.099319 -0.127565 -1.429623 47 1 0 7.236906 -0.227432 1.298221 48 1 0 5.255673 0.571059 -2.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329913 8.709045 3.119502 4.804412 7 N 5.922095 4.727466 6.523662 2.775370 1.349415 8 N 7.145109 4.948471 6.340053 4.780373 2.188069 9 N 9.346512 12.841559 15.776960 9.537488 11.084832 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377394 2.814713 5.019897 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793657 6.066200 4.199685 1.341154 22 C 1.711045 6.001791 10.141759 5.127950 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123665 5.183635 6.606414 25 C 7.063499 5.353429 6.575903 4.015152 2.087647 26 C 4.700494 8.715654 12.425769 6.547299 7.726277 27 C 4.971126 8.060535 11.066326 4.908048 6.696192 28 C 6.074675 9.991027 13.529662 7.470372 8.746860 29 C 6.288426 9.423016 12.287115 6.078152 7.848206 30 C 6.761767 10.313806 13.471496 7.272878 8.805568 31 C 8.186359 11.703991 14.730737 8.498302 10.043501 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948876 6.933131 2.526415 5.187009 36 H 4.785422 3.902690 5.441937 3.101067 5.164690 37 H 3.825407 4.598872 7.061581 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850985 3.417573 6.092136 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171674 6.683346 44 H 7.998421 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686012 12.661356 7.040521 7.963702 46 H 4.900507 7.444330 10.145077 3.985727 6.049830 47 H 6.774614 10.846693 14.521965 8.507371 9.648236 48 H 7.112147 9.903588 12.408737 6.237580 8.161473 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693253 12.691203 0.000000 10 C 3.226062 2.969900 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424070 1.545775 13 C 4.665947 3.410362 4.382624 11.816239 1.533407 14 C 3.019356 5.376069 7.007814 10.088346 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293473 4.650957 12.916640 2.574844 17 C 5.491902 3.694711 4.702141 12.207956 2.546485 18 C 1.376248 5.983504 7.751193 6.861505 4.433053 19 C 6.846424 5.213526 5.193969 14.212603 3.864356 20 C 6.826895 4.719139 5.237665 13.560919 3.841579 21 C 6.050146 2.196917 1.323096 12.277715 3.593238 22 C 2.313746 6.462276 7.934661 7.770162 4.805990 23 C 7.388677 5.366280 5.446551 14.482744 4.329510 24 C 2.452232 6.701662 8.602782 5.392137 5.542896 25 C 6.395507 1.322853 1.352428 11.736306 4.116249 26 C 3.741237 7.872410 9.663700 4.830544 6.827984 27 C 2.827723 6.519345 8.600105 4.831874 5.607099 28 C 4.875227 8.733947 10.593229 3.508965 7.927542 29 C 4.212376 7.531741 9.628899 3.510028 6.899307 30 C 5.068370 8.585700 10.581490 2.591095 7.963285 31 C 6.462915 9.718754 11.720780 1.162525 9.281025 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960810 2.729208 4.163567 9.448675 2.159093 34 H 4.056042 3.300537 3.916810 11.104334 2.193421 35 H 2.787443 5.284391 7.157584 9.302812 2.826532 36 H 4.057028 5.498809 6.957191 11.052074 2.764092 37 H 3.253378 6.381019 7.967711 10.130448 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263832 3.546748 4.945091 11.505358 2.707553 40 H 7.578888 6.048421 5.746322 15.052526 4.727222 41 H 7.568758 5.297088 5.826751 13.970370 4.711690 42 H 6.400986 3.226019 2.151955 12.884553 4.001868 43 H 3.357589 7.319363 8.675440 7.741404 5.824766 44 H 7.099276 2.102362 2.149127 11.899197 4.950428 45 H 4.104648 8.275015 9.908400 5.631970 7.117394 46 H 2.446317 5.786359 7.947000 5.651977 4.828382 47 H 5.842012 9.678482 11.461777 3.490787 8.905499 48 H 4.841936 7.678462 9.835807 3.492842 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443020 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571847 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565997 7.039517 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698390 8.332605 6.601819 4.727231 27 C 5.216368 5.823913 7.054963 5.366518 4.118810 28 C 7.357299 7.827942 9.436251 7.675442 5.974248 29 C 6.578294 7.091327 8.324563 6.637830 5.503837 30 C 7.539263 8.004418 9.437793 7.695818 6.303773 31 C 8.913465 9.327054 10.736869 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426255 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914100 6.384886 5.612515 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869377 8.599111 6.911011 4.857618 46 H 4.562620 5.229538 6.210448 4.602962 3.710317 47 H 8.297153 8.727916 10.419693 8.651800 6.871307 48 H 7.041765 7.527657 8.575422 6.965469 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820672 4.493860 4.968098 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871492 4.318854 7.248288 5.537532 5.044198 26 C 9.122904 9.148624 2.509623 10.487862 10.513871 27 C 8.113225 7.573744 2.480287 9.413071 8.944091 28 C 10.318470 10.142676 3.778293 11.675638 11.520575 29 C 9.433835 8.741772 3.759709 10.716432 10.101462 30 C 10.463311 9.965838 4.270439 11.784955 11.338934 31 C 11.808581 11.183248 5.698989 13.115599 12.546375 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743501 34 H 2.891719 4.126244 4.777541 4.168834 5.120369 35 H 4.553601 3.838182 4.086076 5.572324 4.988967 36 H 3.356483 2.997682 5.341054 4.137357 3.839467 37 H 4.534306 4.626661 4.294588 5.495208 5.570967 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780478 7.093608 4.351200 5.340939 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757949 4.867452 7.953631 6.318820 5.497745 45 H 9.245016 9.539573 2.743362 10.613042 10.879461 46 H 7.351399 6.614987 2.666938 8.605742 7.973209 47 H 11.249331 11.172309 4.654271 12.615560 12.549180 48 H 9.774631 8.825228 4.627522 11.002001 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816098 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589254 7.943988 0.000000 26 C 8.863054 3.026007 11.097042 1.402629 9.064722 27 C 7.977596 3.773731 9.755370 1.402182 7.751322 28 C 9.901527 4.408750 12.200889 2.424060 9.890158 29 C 9.114548 4.955439 10.989122 2.424701 8.696945 30 C 10.019979 5.215677 12.157198 2.801044 9.726773 31 C 11.246982 6.620589 13.427235 4.229613 10.804077 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646954 3.869983 34 H 2.644976 4.592448 5.110264 6.042225 4.134002 35 H 6.390869 4.862538 5.727411 4.886716 6.512241 36 H 6.128958 5.779472 4.315679 6.388858 6.559180 37 H 6.991043 4.636391 5.931114 5.351708 7.578699 38 H 3.677386 5.656738 5.119683 5.614996 3.141403 39 H 4.677422 7.270705 3.372761 7.413557 4.267016 40 H 5.003098 8.507868 2.161972 9.978244 6.284226 41 H 5.755403 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934021 5.131897 8.204520 3.148262 43 H 7.602782 1.080661 9.815389 2.947049 8.461788 44 H 3.134150 8.477142 6.176376 8.508766 1.081417 45 H 9.016641 2.729468 11.340674 2.164275 9.445071 46 H 7.369837 4.037324 8.850016 2.145964 7.037050 47 H 10.756261 5.069346 13.191306 3.407429 10.805193 48 H 9.440319 5.897363 11.142511 3.408302 8.796380 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724746 4.959255 6.826990 6.196995 7.035145 34 H 7.067280 6.504703 8.287830 7.812305 8.621899 35 H 6.224132 4.673018 7.163237 5.859138 7.011344 36 H 7.682962 6.353532 8.740558 7.592816 8.705897 37 H 6.511205 5.540291 7.606918 6.790537 7.733308 38 H 6.937307 5.272652 7.792676 6.348990 7.540689 39 H 8.799835 7.016085 9.685937 8.091636 9.375340 40 H 11.144920 10.237297 12.381627 11.568082 12.580705 41 H 11.211656 9.485828 12.145384 10.565206 11.855809 42 H 9.183123 8.526897 10.302025 9.719815 10.551046 43 H 2.918822 4.319600 4.254083 5.319531 5.296677 44 H 9.628683 8.166214 10.342542 8.990621 10.053511 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352659 3.259402 0.000000 34 H 9.983727 2.602146 1.779798 0.000000 35 H 8.252684 3.058808 4.254771 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524661 1.776397 37 H 9.041608 2.475765 4.854600 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530557 40 H 13.938091 4.492687 6.144220 4.648776 6.444189 41 H 13.000189 5.796712 6.597035 6.121140 5.549538 42 H 11.824340 4.890380 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654729 5.372547 5.919678 44 H 11.034045 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914353 7.076207 6.693345 46 H 4.596624 5.569428 4.485421 6.007415 3.808824 47 H 2.673788 8.950452 7.708646 9.122320 8.185003 48 H 2.674430 8.045497 6.697147 8.343844 6.072743 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942848 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164346 4.507442 5.345862 4.639835 43 H 6.815960 5.598576 6.650144 8.331178 9.347676 44 H 7.242556 8.325090 3.665314 4.650119 7.100203 45 H 7.997236 6.729827 7.455329 9.302929 11.181110 46 H 5.517878 4.921019 4.374431 6.001142 9.482342 47 H 9.728436 8.524086 8.818571 10.742198 13.283602 48 H 7.835689 7.198984 6.444932 8.069145 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649128 9.214082 2.256005 10.091571 0.000000 46 H 8.468154 7.982831 4.790296 7.426915 4.295989 47 H 13.195831 11.109466 4.703400 11.264600 2.453585 48 H 10.510203 10.134667 6.341532 8.971616 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334932050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2148 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3384 447. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000559 -0.000002762 -0.000001863 2 9 0.000000417 -0.000001998 -0.000000329 3 9 -0.000000220 0.000001276 0.000000417 4 8 -0.000000270 0.000001267 0.000000556 5 7 0.000000119 -0.000000917 0.000002714 6 7 0.000000140 -0.000000203 -0.000001279 7 7 -0.000000168 0.000000383 0.000003286 8 7 0.000000082 -0.000000925 0.000004797 9 7 -0.000000398 0.000002061 -0.000000706 10 6 0.000000040 0.000000065 0.000000178 11 6 0.000000094 -0.000000321 -0.000001384 12 6 0.000000192 -0.000001187 0.000001249 13 6 -0.000000036 0.000000406 0.000000218 14 6 -0.000000094 0.000000930 -0.000002439 15 6 0.000000292 -0.000000938 -0.000001506 16 6 0.000000072 -0.000000690 0.000000070 17 6 -0.000000420 0.000001751 0.000000485 18 6 0.000000182 -0.000001053 -0.000001579 19 6 0.000000071 -0.000000388 0.000000020 20 6 -0.000000436 0.000002058 0.000000654 21 6 0.000000112 -0.000001501 0.000003599 22 6 0.000000590 -0.000002461 -0.000001820 23 6 -0.000000225 0.000000999 0.000000280 24 6 0.000000137 -0.000000418 -0.000001318 25 6 -0.000000232 0.000000223 0.000004713 26 6 0.000000232 -0.000001195 -0.000001622 27 6 -0.000000198 0.000000996 -0.000000878 28 6 0.000000138 -0.000000585 -0.000001337 29 6 -0.000000392 0.000001644 -0.000000791 30 6 -0.000000174 0.000000871 -0.000001019 31 6 -0.000000127 0.000001567 -0.000000919 32 1 0.000000268 -0.000001169 -0.000001722 33 1 0.000000221 -0.000001281 0.000001268 34 1 0.000000383 -0.000002178 0.000000930 35 1 -0.000000286 0.000001789 -0.000002114 36 1 -0.000000203 0.000001375 -0.000002385 37 1 -0.000000013 0.000000623 -0.000003533 38 1 -0.000000329 0.000001361 0.000001647 39 1 -0.000000517 0.000002573 0.000000770 40 1 0.000000247 -0.000001233 -0.000000187 41 1 -0.000000639 0.000003130 0.000000878 42 1 0.000000412 -0.000002600 0.000003266 43 1 0.000000724 -0.000003339 -0.000001979 44 1 -0.000000378 0.000001054 0.000005470 45 1 0.000000518 -0.000002279 -0.000001976 46 1 -0.000000276 0.000001602 -0.000000689 47 1 0.000000307 -0.000001148 -0.000001668 48 1 -0.000000518 0.000002765 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001490 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 0.000000025 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= 3.37D-11 DEPred=-4.77D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00205 0.00278 0.00361 0.00534 Eigenvalues --- 0.00560 0.00988 0.01245 0.01501 0.01517 Eigenvalues --- 0.01819 0.01926 0.01971 0.02069 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02189 Eigenvalues --- 0.02195 0.02206 0.02212 0.02227 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02313 0.02480 Eigenvalues --- 0.02521 0.02582 0.02916 0.03885 0.04401 Eigenvalues --- 0.04887 0.04962 0.05529 0.05619 0.05693 Eigenvalues --- 0.05851 0.05910 0.06537 0.06711 0.07021 Eigenvalues --- 0.07492 0.08152 0.08598 0.09359 0.12337 Eigenvalues --- 0.14594 0.14786 0.15802 0.15968 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16023 0.16098 0.16120 0.16984 0.17471 Eigenvalues --- 0.17900 0.18895 0.20228 0.21973 0.22224 Eigenvalues --- 0.22761 0.22902 0.23419 0.23920 0.24175 Eigenvalues --- 0.24268 0.24717 0.24850 0.24961 0.25009 Eigenvalues --- 0.25147 0.25752 0.25888 0.26699 0.27495 Eigenvalues --- 0.28371 0.28904 0.29452 0.30432 0.31250 Eigenvalues --- 0.32741 0.33083 0.33908 0.34448 0.34515 Eigenvalues --- 0.34528 0.34575 0.34847 0.35085 0.35284 Eigenvalues --- 0.35403 0.35419 0.35445 0.35477 0.35546 Eigenvalues --- 0.35582 0.35649 0.35769 0.35985 0.36040 Eigenvalues --- 0.36364 0.41253 0.41980 0.42461 0.42765 Eigenvalues --- 0.42972 0.44557 0.45182 0.45696 0.46354 Eigenvalues --- 0.46751 0.47057 0.47588 0.47683 0.47853 Eigenvalues --- 0.48863 0.49116 0.49974 0.50337 0.52499 Eigenvalues --- 0.53457 0.54330 0.56389 0.57120 0.61588 Eigenvalues --- 0.64617 0.66797 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.48663602D-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= 7.69056220D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12278 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 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1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00000 0.00000 1.12604 D55 -0.97612 -0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06837 D58 3.11265 0.00000 0.00000 0.00000 0.00000 3.11266 D59 1.02316 0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 -0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92545 D64 -1.24355 0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00000 0.00000 -2.17935 D66 0.93484 0.00000 0.00000 0.00001 0.00001 0.93484 D67 -0.11274 0.00000 0.00000 0.00000 0.00000 -0.11274 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D89 -3.05333 -0.00000 0.00000 -0.00004 -0.00004 -3.05336 D90 0.08877 -0.00000 0.00000 -0.00004 -0.00004 0.08874 D91 0.09217 -0.00000 0.00000 -0.00004 -0.00004 0.09213 D92 -3.04892 -0.00000 0.00000 -0.00004 -0.00004 -3.04896 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 0.00000 0.00000 -0.00000 -0.00000 0.01130 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.834840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704308 2.570909 2 9 0 -3.564816 -1.109983 1.739313 3 9 0 -6.999558 -1.094710 -1.432802 4 8 0 -0.861950 0.278060 -1.256859 5 7 0 -2.124824 2.034344 0.723235 6 7 0 1.547881 -1.024383 0.235676 7 7 0 -1.821419 2.733841 -0.390124 8 7 0 -3.503538 3.733397 0.726735 9 7 0 8.642969 0.946372 -1.673433 10 6 0 -1.552119 -0.212998 -0.137307 11 6 0 -0.886022 -1.565484 0.263583 12 6 0 -1.425650 0.802107 1.021567 13 6 0 -3.028449 -0.454668 -0.474034 14 6 0 -0.803088 -2.517111 -0.931046 15 6 0 0.477276 -1.386089 0.874168 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505745 -0.250983 -1.770246 18 6 0 2.648432 -0.970095 1.060236 19 6 0 -5.297763 -1.109800 0.177567 20 6 0 -4.837594 -0.460816 -2.112649 21 6 0 -3.129622 2.640727 1.372368 22 6 0 2.400711 -1.306966 2.367869 23 6 0 -5.712837 -0.887131 -1.126566 24 6 0 3.943314 -0.567492 0.493732 25 6 0 -2.678040 3.740846 -0.344507 26 6 0 5.121874 -0.592187 1.253833 27 6 0 4.010143 -0.145553 -0.841789 28 6 0 6.330819 -0.203655 0.702327 29 6 0 5.214317 0.244624 -1.404739 30 6 0 6.383945 0.218559 -0.633783 31 6 0 7.629335 0.619736 -1.207257 32 1 0 -1.530005 -2.010463 1.028542 33 1 0 -0.367212 1.031172 1.170255 34 1 0 -1.840312 0.404084 1.947699 35 1 0 -0.145412 -2.104233 -1.697337 36 1 0 -1.793423 -2.677834 -1.364726 37 1 0 -0.405324 -3.484086 -0.612475 38 1 0 -1.056709 1.232901 -1.319144 39 1 0 -2.797727 0.074433 -2.524081 40 1 0 -5.986096 -1.444422 0.944395 41 1 0 -5.196013 -0.299712 -3.123030 42 1 0 -3.543957 2.261828 2.296373 43 1 0 3.083535 -1.339333 3.204847 44 1 0 -2.698142 4.503508 -1.110930 45 1 0 5.101907 -0.923625 2.286753 46 1 0 3.099330 -0.127628 -1.429642 47 1 0 7.236889 -0.227357 1.298249 48 1 0 5.255683 0.571004 -2.438509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433135 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064539 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329908 8.709046 3.119504 4.804403 7 N 5.922102 4.727464 6.523658 2.775369 1.349415 8 N 7.145111 4.948474 6.340061 4.780375 2.188069 9 N 9.346513 12.841551 15.776964 9.537488 11.084813 10 C 3.853959 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906058 14 C 3.915727 4.091206 6.377400 2.814711 5.019898 15 C 1.747558 4.142851 7.830074 3.017316 4.300357 16 C 5.223593 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251813 9.965666 4.387437 5.650151 19 C 6.530186 2.332842 2.342995 4.864172 4.500104 20 C 7.395309 4.108404 2.353318 4.133286 4.650503 21 C 5.946306 3.793661 6.066208 4.199687 1.341154 22 C 1.711045 6.001782 10.141756 5.127954 5.860856 23 C 7.489512 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630057 11.123666 5.183637 6.606400 25 C 7.063504 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715640 12.425766 6.547294 7.726243 27 C 4.971127 8.060534 11.066333 4.908057 6.696198 28 C 6.074675 9.991013 13.529660 7.470367 8.746826 29 C 6.288427 9.423014 12.287122 6.078159 7.848208 30 C 6.761768 10.313799 13.471499 7.272879 8.805551 31 C 8.186360 11.703983 14.730741 8.498302 10.043483 32 H 2.768738 2.335918 6.067358 3.302529 4.099694 33 H 3.269607 3.890121 7.435274 2.588982 2.072531 34 H 3.396702 2.304286 6.347597 3.352949 2.058642 35 H 4.379224 4.948880 6.933140 2.526413 5.187009 36 H 4.785420 3.902697 5.441945 3.101062 5.164691 37 H 3.825403 4.598876 7.061585 3.844148 5.932442 38 H 5.198060 4.597157 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933461 2.570280 2.607771 5.836894 5.201936 41 H 8.350778 5.192275 2.596473 4.754000 5.447364 42 H 5.850983 3.417581 6.092148 4.873803 2.130833 43 H 2.446576 6.811825 11.101189 6.171680 6.683345 44 H 7.998427 6.355020 7.067236 4.609481 3.128838 45 H 4.431604 8.685994 12.661351 7.040513 7.963655 46 H 4.900508 7.444335 10.145087 3.985746 6.049858 47 H 6.774614 10.846676 14.521962 8.507362 9.648192 48 H 7.112148 9.903591 12.408747 6.237591 8.161487 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956612 2.253000 0.000000 9 N 7.607158 10.693238 12.691176 0.000000 10 C 3.226060 2.969899 4.486495 10.375146 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577091 2.425098 3.605136 10.424055 1.545775 13 C 4.665947 3.410360 4.382630 11.816238 1.533407 14 C 3.019359 5.376067 7.007818 10.088352 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516725 4.293471 4.650962 12.916636 2.574844 17 C 5.491904 3.694708 4.702148 12.207960 2.546485 18 C 1.376248 5.983499 7.751181 6.861506 4.433051 19 C 6.846423 5.213523 5.193976 14.212602 3.864356 20 C 6.826897 4.719135 5.237674 13.560924 3.841579 21 C 6.050136 2.196917 1.323096 12.277689 3.593241 22 C 2.313745 6.462277 7.934654 7.770164 4.805990 23 C 7.388678 5.366276 5.446559 14.482747 4.329510 24 C 2.452232 6.701653 8.602764 5.392138 5.542893 25 C 6.395501 1.322852 1.352428 11.736285 4.116250 26 C 3.741238 7.872381 9.663656 4.830544 6.827975 27 C 2.827721 6.519358 8.600112 4.831875 5.607103 28 C 4.875228 8.733917 10.593184 3.508965 7.927533 29 C 4.212374 7.531748 9.628900 3.510029 6.899309 30 C 5.068370 8.585687 10.581466 2.591095 7.963281 31 C 6.462915 9.718740 11.720754 1.162525 9.281021 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960798 2.729210 4.163565 9.448657 2.159093 34 H 4.056032 3.300537 3.916810 11.104317 2.193421 35 H 2.787447 5.284389 7.157587 9.302818 2.826532 36 H 4.057031 5.498805 6.957197 11.052079 2.764091 37 H 3.253384 6.381017 7.967714 10.130459 3.498705 38 H 3.781096 1.923715 4.052786 9.710375 1.932044 39 H 5.263835 3.546745 4.945098 11.505364 2.707553 40 H 7.578887 6.048418 5.746328 15.052523 4.727222 41 H 7.568762 5.297085 5.826760 13.970379 4.711690 42 H 6.400974 3.226019 2.151955 12.884524 4.001872 43 H 3.357589 7.319367 8.675434 7.741406 5.824767 44 H 7.099271 2.102362 2.149127 11.899178 4.950428 45 H 4.104652 8.274972 9.908339 5.631970 7.117381 46 H 2.446313 5.786395 7.947033 5.651978 4.828394 47 H 5.842013 9.678442 11.461718 3.490787 8.905486 48 H 4.841934 7.678484 9.835825 3.492843 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097833 1.395019 3.819917 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443011 5.903103 4.274512 2.218466 19 C 4.436046 4.400111 2.450218 4.838558 5.823457 20 C 4.741486 4.802045 2.440923 4.679933 6.166445 21 C 4.894421 2.531227 3.605677 6.109155 5.428920 22 C 3.911197 4.571844 6.186970 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176939 6.524522 24 C 4.936744 5.565984 7.039515 5.325349 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166257 6.698364 8.332599 6.601834 4.727232 27 C 5.216367 5.823916 7.054968 5.366511 4.118809 28 C 7.357300 7.827916 9.436245 7.675455 5.974249 29 C 6.578292 7.091327 8.324567 6.637826 5.503836 30 C 7.539264 8.004404 9.437792 7.695823 6.303773 31 C 8.913465 9.327040 10.736867 9.001214 7.714118 32 H 1.094479 2.814515 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119038 35 H 2.164246 4.180700 3.539694 1.090966 2.741552 36 H 2.170734 4.235521 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615292 6.464016 41 H 5.625597 5.710282 3.426299 5.386969 7.024529 42 H 5.083815 2.871087 3.914109 6.384892 5.612511 43 H 4.945661 5.448415 7.188403 5.796431 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979344 45 H 6.352991 6.869341 8.599101 6.911034 4.857621 46 H 4.562617 5.229557 6.210460 4.602944 3.710314 47 H 8.297156 8.727882 10.419684 8.651818 6.871308 48 H 7.041763 7.527665 8.575430 6.965458 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811949 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736476 4.287129 6.820658 4.493866 4.968106 22 C 6.653913 7.288711 1.372863 8.006422 8.554768 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791935 1.469603 9.262373 9.160182 25 C 4.871493 4.318856 7.248281 5.537533 5.044200 26 C 9.122895 9.148622 2.509623 10.487855 10.513870 27 C 8.113227 7.573752 2.480287 9.413074 8.944100 28 C 10.318461 10.142674 3.778293 11.675632 11.520575 29 C 9.433837 8.741779 3.759709 10.716435 10.101470 30 C 10.463307 9.965841 4.270440 11.784953 11.338939 31 C 11.808577 11.183252 5.698990 13.115597 12.546380 32 H 2.737040 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620950 5.466216 5.743501 34 H 2.891718 4.126244 4.777529 4.168834 5.120368 35 H 4.553606 3.838188 4.086079 5.572331 4.988975 36 H 3.356490 2.997682 5.341057 4.137366 3.839470 37 H 4.534310 4.626662 4.294594 5.495212 5.570969 38 H 4.016371 2.898824 4.923689 5.070988 4.218224 39 H 3.351364 1.084183 6.602955 3.866716 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665869 4.780488 7.093592 4.351212 5.340951 43 H 7.572329 8.327945 2.219236 8.914217 9.580805 44 H 5.757949 4.867454 7.953625 6.318819 5.497746 45 H 9.245003 9.539568 2.743363 10.613032 10.879457 46 H 7.351407 6.615001 2.666937 8.605751 7.973222 47 H 11.249319 11.172305 4.654272 12.615551 12.549177 48 H 9.774637 8.825240 4.627522 11.002008 10.151112 21 22 23 24 25 21 C 0.000000 22 C 6.867306 0.000000 23 C 5.036214 8.844037 0.000000 24 C 7.816080 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589255 7.943976 0.000000 26 C 8.863012 3.026007 11.097038 1.402629 9.064686 27 C 7.977600 3.773732 9.755376 1.402182 7.751334 28 C 9.901485 4.408750 12.200886 2.424060 9.890121 29 C 9.114547 4.955440 10.989128 2.424702 8.696952 30 C 10.019956 5.215678 12.157200 2.801044 9.726755 31 C 11.246957 6.620591 13.427238 4.229613 10.804057 32 H 4.930575 4.211797 4.837608 5.685544 6.023355 33 H 3.203503 3.816092 6.126253 4.646939 3.869983 34 H 2.644976 4.592440 5.110263 6.042210 4.134003 35 H 6.390872 4.862538 5.727419 4.886721 6.512242 36 H 6.128964 5.779473 4.315685 6.388862 6.559180 37 H 6.991047 4.636392 5.931118 5.351716 7.578699 38 H 3.677388 5.656743 5.119682 5.614995 3.141404 39 H 4.677428 7.270708 3.372761 7.413562 4.267019 40 H 5.003104 8.507861 2.161972 9.978240 6.284227 41 H 5.755411 9.427340 2.144303 9.832597 5.512394 42 H 1.081213 6.934009 5.131909 8.204498 3.148262 43 H 7.602775 1.080661 9.815385 2.947049 8.461789 44 H 3.134150 8.477143 6.176376 8.508756 1.081417 45 H 9.016583 2.729467 11.340668 2.164276 9.445019 46 H 7.369864 4.037326 8.850027 2.145964 7.037088 47 H 10.756205 5.069345 13.191301 3.407429 10.805142 48 H 9.440333 5.897364 11.142521 3.408302 8.796403 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805128 6.137530 8.072393 7.516127 8.388234 33 H 5.724713 4.959257 6.826959 6.196993 7.035127 34 H 7.067251 6.504703 8.287803 7.812302 8.621883 35 H 6.224146 4.673011 7.163250 5.859133 7.011349 36 H 7.682975 6.353526 8.740571 7.592811 8.705901 37 H 6.511229 5.540283 7.606941 6.790532 7.733318 38 H 6.937294 5.272665 7.792664 6.348999 7.540686 39 H 8.799835 7.016095 9.685938 8.091646 9.375345 40 H 11.144911 10.237299 12.381619 11.568084 12.580702 41 H 11.211657 9.485838 12.145387 10.565216 11.855816 42 H 9.183078 8.526897 10.301980 9.719810 10.551019 43 H 2.918820 4.319603 4.254083 5.319534 5.296679 44 H 9.628648 8.166229 10.342505 8.990630 10.053495 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352641 3.259404 0.000000 34 H 9.983710 2.602149 1.779799 0.000000 35 H 8.252689 3.058808 4.254767 4.738209 0.000000 36 H 9.984344 2.498501 4.713484 4.524663 1.776397 37 H 9.041618 2.475764 4.854599 4.871503 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479936 39 H 10.524020 4.309877 4.524475 4.584989 3.530561 40 H 13.938089 4.492686 6.144220 4.648776 6.444197 41 H 13.000197 5.796709 6.597035 6.121139 5.549546 42 H 11.824312 4.890386 3.588087 2.544640 6.823658 43 H 6.630906 5.145044 4.654730 5.372541 5.919677 44 H 11.034027 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837146 5.914309 7.076169 6.693367 46 H 4.596625 5.569424 4.485442 6.007430 3.808803 47 H 2.673788 8.950455 7.708607 9.122285 8.185021 48 H 2.674431 8.045495 6.697154 8.343850 6.072731 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813901 0.000000 39 H 3.150825 4.694772 2.413517 0.000000 40 H 4.942858 6.142401 6.049009 4.950044 0.000000 41 H 4.508294 6.276450 4.768306 2.500100 4.298667 42 H 6.392830 7.164352 4.507444 5.345870 4.639846 43 H 6.815959 5.598575 6.650150 8.331182 9.347668 44 H 7.242555 8.325090 3.665314 4.650120 7.100202 45 H 7.997257 6.729864 7.455310 9.302927 11.181098 46 H 5.517861 4.920993 4.374461 6.001158 9.482349 47 H 9.728453 8.524116 8.818552 10.742197 13.283591 48 H 7.835678 7.198969 6.444950 8.069158 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217773 0.000000 43 H 10.472524 7.597193 0.000000 44 H 5.775710 4.165362 9.283992 0.000000 45 H 11.649127 9.214020 2.255999 10.091520 0.000000 46 H 8.468168 7.982853 4.790299 7.426956 4.295989 47 H 13.195832 11.109407 4.703398 11.264549 2.453585 48 H 10.510217 10.134676 6.341536 8.971643 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336008203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3445 3139. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000625 -0.000002682 -0.000001951 2 9 0.000000386 -0.000001992 -0.000000407 3 9 -0.000000316 0.000001253 0.000000378 4 8 -0.000000236 0.000001310 0.000000572 5 7 0.000000052 -0.000000780 0.000002662 6 7 0.000000017 -0.000000241 -0.000001407 7 7 -0.000000120 0.000000283 0.000003538 8 7 -0.000000082 -0.000000853 0.000004865 9 7 -0.000000348 0.000002067 -0.000000737 10 6 -0.000000087 0.000000090 0.000000211 11 6 0.000000139 -0.000000387 -0.000001374 12 6 0.000000175 -0.000001105 0.000001255 13 6 -0.000000163 0.000000347 0.000000231 14 6 -0.000000127 0.000000935 -0.000002430 15 6 0.000000141 -0.000000940 -0.000001416 16 6 0.000000193 -0.000000639 -0.000000053 17 6 -0.000000298 0.000001743 0.000000652 18 6 0.000000291 -0.000001078 -0.000001410 19 6 0.000000137 -0.000000399 0.000000085 20 6 -0.000000417 0.000002078 0.000000585 21 6 0.000000301 -0.000001723 0.000003531 22 6 0.000000529 -0.000002482 -0.000001737 23 6 -0.000000200 0.000000984 0.000000355 24 6 0.000000149 -0.000000399 -0.000001345 25 6 -0.000000167 0.000000191 0.000004594 26 6 0.000000390 -0.000001186 -0.000001577 27 6 -0.000000138 0.000001061 -0.000001001 28 6 0.000000185 -0.000000533 -0.000001585 29 6 -0.000000173 0.000001681 -0.000000680 30 6 -0.000000084 0.000000886 -0.000001053 31 6 -0.000000523 0.000001445 -0.000000725 32 1 0.000000305 -0.000001158 -0.000001746 33 1 0.000000197 -0.000001291 0.000001273 34 1 0.000000407 -0.000002141 0.000000890 35 1 -0.000000284 0.000001780 -0.000002130 36 1 -0.000000175 0.000001376 -0.000002380 37 1 -0.000000013 0.000000621 -0.000003541 38 1 -0.000000312 0.000001345 0.000001601 39 1 -0.000000550 0.000002575 0.000000767 40 1 0.000000239 -0.000001241 -0.000000188 41 1 -0.000000658 0.000003133 0.000000851 42 1 0.000000394 -0.000002573 0.000003237 43 1 0.000000725 -0.000003344 -0.000002000 44 1 -0.000000390 0.000001091 0.000005460 45 1 0.000000508 -0.000002319 -0.000001972 46 1 -0.000000319 0.000001640 -0.000000694 47 1 0.000000254 -0.000001200 -0.000001680 48 1 -0.000000559 0.000002772 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001492 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 0.000000049 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -3.18D-11 DEPred=-3.83D-12 R= 8.30D+00 Trust test= 8.30D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00094 0.00239 0.00282 0.00362 0.00535 Eigenvalues --- 0.00569 0.00988 0.01245 0.01511 0.01536 Eigenvalues --- 0.01818 0.01929 0.01959 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02160 0.02176 0.02191 Eigenvalues --- 0.02196 0.02207 0.02212 0.02231 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02313 0.02477 Eigenvalues --- 0.02521 0.02574 0.02912 0.03881 0.04289 Eigenvalues --- 0.04891 0.04950 0.05525 0.05619 0.05693 Eigenvalues --- 0.05856 0.05902 0.06537 0.06707 0.07009 Eigenvalues --- 0.07430 0.08153 0.08595 0.09359 0.12369 Eigenvalues --- 0.14543 0.14810 0.15778 0.15967 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16015 Eigenvalues --- 0.16020 0.16098 0.16120 0.16973 0.17456 Eigenvalues --- 0.17906 0.18882 0.20370 0.21956 0.22171 Eigenvalues --- 0.22766 0.22836 0.23413 0.23910 0.24125 Eigenvalues --- 0.24272 0.24714 0.24837 0.24978 0.25009 Eigenvalues --- 0.25146 0.25752 0.25887 0.26710 0.27490 Eigenvalues --- 0.28405 0.28896 0.29467 0.30415 0.31235 Eigenvalues --- 0.32767 0.33082 0.33806 0.34447 0.34514 Eigenvalues --- 0.34525 0.34573 0.34847 0.35067 0.35229 Eigenvalues --- 0.35402 0.35420 0.35450 0.35472 0.35544 Eigenvalues --- 0.35590 0.35647 0.35793 0.35980 0.36039 Eigenvalues --- 0.36327 0.41226 0.41921 0.42455 0.42736 Eigenvalues --- 0.42966 0.44473 0.45174 0.45706 0.46349 Eigenvalues --- 0.46741 0.46939 0.47611 0.47692 0.47835 Eigenvalues --- 0.48841 0.49132 0.49902 0.50450 0.52512 Eigenvalues --- 0.53468 0.54292 0.56418 0.57058 0.61356 Eigenvalues --- 0.64625 0.66778 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.79997082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26243 0.73757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 0.00000 0.00000 1.98250 A37 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A38 2.19076 -0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 -0.00000 0.00000 0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 0.00000 0.00000 2.07653 A47 2.20604 0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 -0.00000 0.00000 0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 -0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.728974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704304 2.570914 2 9 0 -3.564817 -1.109976 1.739315 3 9 0 -6.999557 -1.094716 -1.432801 4 8 0 -0.861949 0.278055 -1.256859 5 7 0 -2.124824 2.034346 0.723228 6 7 0 1.547881 -1.024382 0.235680 7 7 0 -1.821417 2.733840 -0.390133 8 7 0 -3.503539 3.733398 0.726719 9 7 0 8.642967 0.946378 -1.673433 10 6 0 -1.552119 -0.212999 -0.137306 11 6 0 -0.886022 -1.565483 0.263589 12 6 0 -1.425650 0.802111 1.021564 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803089 -2.517115 -0.931036 15 6 0 0.477276 -1.386087 0.874173 16 6 0 -3.962272 -0.887623 0.467563 17 6 0 -3.505744 -0.250989 -1.770246 18 6 0 2.648433 -0.970095 1.060238 19 6 0 -5.297762 -1.109799 0.177569 20 6 0 -4.837592 -0.460823 -2.112649 21 6 0 -3.129624 2.640731 1.372357 22 6 0 2.400713 -1.306963 2.367872 23 6 0 -5.712836 -0.887135 -1.126566 24 6 0 3.943314 -0.567492 0.493733 25 6 0 -2.678039 3.740844 -0.344521 26 6 0 5.121881 -0.592223 1.253822 27 6 0 4.010135 -0.145516 -0.841776 28 6 0 6.330825 -0.203690 0.702316 29 6 0 5.214309 0.244663 -1.404727 30 6 0 6.383944 0.218562 -0.633782 31 6 0 7.629333 0.619741 -1.207257 32 1 0 -1.530006 -2.010460 1.028550 33 1 0 -0.367212 1.031175 1.170252 34 1 0 -1.840313 0.404091 1.947697 35 1 0 -0.145413 -2.104240 -1.697329 36 1 0 -1.793424 -2.677839 -1.364716 37 1 0 -0.405325 -3.484089 -0.612461 38 1 0 -1.056708 1.232896 -1.319147 39 1 0 -2.797725 0.074424 -2.524082 40 1 0 -5.986096 -1.444419 0.944397 41 1 0 -5.196010 -0.299724 -3.123031 42 1 0 -3.543960 2.261834 2.296362 43 1 0 3.083538 -1.339326 3.204850 44 1 0 -2.698140 4.503504 -1.110946 45 1 0 5.101919 -0.923694 2.286731 46 1 0 3.099317 -0.127563 -1.429621 47 1 0 7.236901 -0.227421 1.298228 48 1 0 5.255669 0.571073 -2.438488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064542 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329908 8.709045 3.119502 4.804402 7 N 5.922104 4.727464 6.523660 2.775369 1.349415 8 N 7.145116 4.948473 6.340060 4.780375 2.188069 9 N 9.346512 12.841550 15.776962 9.537484 11.084808 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091205 6.377398 2.814711 5.019898 15 C 1.747558 4.142851 7.830074 3.017315 4.300357 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251814 9.965665 4.387436 5.650152 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946311 3.793660 6.066206 4.199686 1.341154 22 C 1.711045 6.001785 10.141757 5.127955 5.860860 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630058 11.123665 5.183635 6.606400 25 C 7.063507 5.353430 6.575904 4.015153 2.087647 26 C 4.700494 8.715646 12.425768 6.547299 7.726262 27 C 4.971126 8.060528 11.066328 4.908045 6.696175 28 C 6.074675 9.991018 13.529662 7.470371 8.746842 29 C 6.288426 9.423009 12.287117 6.078149 7.848186 30 C 6.761767 10.313798 13.471497 7.272876 8.805548 31 C 8.186359 11.703982 14.730739 8.498299 10.043478 32 H 2.768738 2.335918 6.067358 3.302529 4.099693 33 H 3.269610 3.890121 7.435274 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379223 4.948879 6.933139 2.526414 5.187009 36 H 4.785419 3.902696 5.441943 3.101062 5.164690 37 H 3.825401 4.598875 7.061583 3.844149 5.932442 38 H 5.198062 4.597157 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933464 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417578 6.092145 4.873802 2.130833 43 H 2.446576 6.811828 11.101191 6.171680 6.683348 44 H 7.998430 6.355020 7.067238 4.609480 3.128838 45 H 4.431604 8.686004 12.661355 7.040523 7.963690 46 H 4.900507 7.444324 10.145080 3.985724 6.049814 47 H 6.774614 10.846684 14.521964 8.507370 9.648218 48 H 7.112147 9.903581 12.408740 6.237576 8.161451 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.956611 2.253000 0.000000 9 N 7.607158 10.693231 12.691171 0.000000 10 C 3.226059 2.969900 4.486494 10.375143 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577090 2.425098 3.605136 10.424052 1.545775 13 C 4.665946 3.410361 4.382628 11.816235 1.533408 14 C 3.019360 5.376067 7.007817 10.088354 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516725 4.293472 4.650961 12.916635 2.574844 17 C 5.491902 3.694709 4.702147 12.207957 2.546485 18 C 1.376248 5.983499 7.751183 6.861506 4.433051 19 C 6.846423 5.213524 5.193974 14.212600 3.864356 20 C 6.826896 4.719137 5.237672 13.560921 3.841579 21 C 6.050135 2.196917 1.323096 12.277685 3.593240 22 C 2.313746 6.462280 7.934659 7.770162 4.805991 23 C 7.388677 5.366278 5.446557 14.482745 4.329510 24 C 2.452232 6.701651 8.602765 5.392137 5.542892 25 C 6.395499 1.322852 1.352428 11.736278 4.116249 26 C 3.741237 7.872399 9.663680 4.830544 6.827981 27 C 2.827723 6.519331 8.600085 4.831874 5.607094 28 C 4.875227 8.733932 10.593204 3.508965 7.927538 29 C 4.212375 7.531722 9.628874 3.510028 6.899301 30 C 5.068370 8.585682 10.581463 2.591095 7.963279 31 C 6.462915 9.718733 11.720750 1.162525 9.281019 32 H 3.327819 4.960440 6.080941 10.933113 2.142563 33 H 2.960797 2.729209 4.163566 9.448653 2.159093 34 H 4.056032 3.300537 3.916810 11.104315 2.193421 35 H 2.787446 5.284390 7.157587 9.302820 2.826533 36 H 4.057031 5.498806 6.957195 11.052081 2.764091 37 H 3.253385 6.381018 7.967713 10.130463 3.498705 38 H 3.781094 1.923716 4.052785 9.710370 1.932044 39 H 5.263834 3.546747 4.945096 11.505361 2.707553 40 H 7.578886 6.048419 5.746326 15.052522 4.727222 41 H 7.568761 5.297087 5.826758 13.970375 4.711690 42 H 6.400974 3.226019 2.151955 12.884521 4.001871 43 H 3.357589 7.319369 8.675439 7.741404 5.824768 44 H 7.099269 2.102362 2.149127 11.899169 4.950428 45 H 4.104649 8.275007 9.908383 5.631970 7.117392 46 H 2.446317 5.786344 7.946983 5.651977 4.828377 47 H 5.842012 9.678468 11.461752 3.490787 8.905494 48 H 4.841936 7.678441 9.835780 3.492843 7.228843 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443012 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823457 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894421 2.531227 3.605676 6.109154 5.428920 22 C 3.911198 4.571847 6.186971 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565985 7.039515 5.325348 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698378 8.332603 6.601824 4.727231 27 C 5.216368 5.823899 7.054961 5.366523 4.118810 28 C 7.357299 7.827928 9.436248 7.675448 5.974248 29 C 6.578294 7.091311 8.324560 6.637836 5.503837 30 C 7.539264 8.004402 9.437790 7.695825 6.303773 31 C 8.913465 9.327037 10.736865 9.001216 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830885 4.230411 3.119039 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615291 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083814 2.871087 3.914107 6.384891 5.612512 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869367 8.599109 6.911015 4.857618 46 H 4.562620 5.229524 6.210447 4.602967 3.710316 47 H 8.297154 8.727901 10.419690 8.651806 6.871307 48 H 7.041765 7.527640 8.575420 6.965476 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736474 4.287128 6.820661 4.493865 4.968104 22 C 6.653915 7.288712 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791934 1.469603 9.262373 9.160181 25 C 4.871493 4.318856 7.248282 5.537533 5.044200 26 C 9.122899 9.148625 2.509623 10.487859 10.513872 27 C 8.113221 7.573745 2.480287 9.413069 8.944094 28 C 10.318465 10.142676 3.778293 11.675634 11.520577 29 C 9.433831 8.741773 3.759709 10.716430 10.101464 30 C 10.463306 9.965839 4.270439 11.784952 11.338936 31 C 11.808576 11.183249 5.698989 13.115596 12.546377 32 H 2.737040 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620952 5.466216 5.743501 34 H 2.891718 4.126244 4.777531 4.168834 5.120368 35 H 4.553606 3.838187 4.086078 5.572330 4.988974 36 H 3.356489 2.997681 5.341056 4.137364 3.839469 37 H 4.534309 4.626661 4.294593 5.495211 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866716 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665866 4.780485 7.093596 4.351209 5.340948 43 H 7.572331 8.327946 2.219235 8.914219 9.580807 44 H 5.757949 4.867454 7.953626 6.318820 5.497746 45 H 9.245011 9.539573 2.743362 10.613038 10.879461 46 H 7.351396 6.614989 2.666937 8.605741 7.973212 47 H 11.249326 11.172309 4.654271 12.615556 12.549181 48 H 9.774628 8.825230 4.627522 11.002000 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036212 8.844039 0.000000 24 C 7.816081 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589255 7.943975 0.000000 26 C 8.863034 3.026007 11.097040 1.402629 9.064708 27 C 7.977576 3.773731 9.755371 1.402182 7.751305 28 C 9.901504 4.408750 12.200888 2.424060 9.890139 29 C 9.114524 4.955439 10.989123 2.424701 8.696923 30 C 10.019953 5.215677 12.157198 2.801044 9.726750 31 C 11.246954 6.620590 13.427235 4.229613 10.804051 32 H 4.930573 4.211798 4.837608 5.685544 6.023355 33 H 3.203504 3.816096 6.126254 4.646939 3.869983 34 H 2.644976 4.592444 5.110263 6.042212 4.134003 35 H 6.390871 4.862537 5.727418 4.886720 6.512242 36 H 6.128963 5.779472 4.315684 6.388862 6.559179 37 H 6.991046 4.636390 5.931116 5.351716 7.578699 38 H 3.677387 5.656744 5.119682 5.614993 3.141404 39 H 4.677427 7.270708 3.372761 7.413560 4.267019 40 H 5.003102 8.507863 2.161972 9.978240 6.284227 41 H 5.755410 9.427341 2.144303 9.832595 5.512394 42 H 1.081213 6.934015 5.131906 8.204501 3.148262 43 H 7.602780 1.080661 9.815387 2.947049 8.461792 44 H 3.134150 8.477146 6.176376 8.508754 1.081417 45 H 9.016624 2.729468 11.340673 2.164275 9.445060 46 H 7.369819 4.037324 8.850018 2.145964 7.037034 47 H 10.756236 5.069345 13.191305 3.407429 10.805174 48 H 9.440294 5.897363 11.142513 3.408302 8.796355 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137532 8.072392 7.516129 8.388235 33 H 5.724731 4.959237 6.826973 6.196975 7.035125 34 H 7.067266 6.504689 8.287814 7.812289 8.621882 35 H 6.224136 4.673023 7.163242 5.859145 7.011350 36 H 7.682966 6.353536 8.740564 7.592821 8.705902 37 H 6.511214 5.540302 7.606929 6.790549 7.733321 38 H 6.937304 5.272646 7.792672 6.348982 7.540682 39 H 8.799837 7.016088 9.685939 8.091639 9.375343 40 H 11.144915 10.237295 12.381622 11.568079 12.580701 41 H 11.211658 9.485833 12.145388 10.565211 11.855814 42 H 9.183101 8.526876 10.301999 9.719790 10.551018 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628670 8.166198 10.342524 8.990599 10.053490 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352638 3.259404 0.000000 34 H 9.983708 2.602148 1.779799 0.000000 35 H 8.252691 3.058808 4.254767 4.738209 0.000000 36 H 9.984346 2.498501 4.713484 4.524662 1.776397 37 H 9.041622 2.475764 4.854599 4.871503 1.774394 38 H 8.708374 4.031755 2.590986 3.460236 3.479936 39 H 10.524017 4.309877 4.524475 4.584989 3.530561 40 H 13.938087 4.492686 6.144220 4.648776 6.444196 41 H 13.000194 5.796709 6.597035 6.121140 5.549545 42 H 11.824310 4.890384 3.588088 2.544640 6.823657 43 H 6.630904 5.145044 4.654733 5.372545 5.919676 44 H 11.034020 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914341 7.076195 6.693348 46 H 4.596625 5.569428 4.485402 6.007402 3.808830 47 H 2.673788 8.950452 7.708629 9.122303 8.185008 48 H 2.674431 8.045498 6.697125 8.343828 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813902 0.000000 39 H 3.150825 4.694772 2.413517 0.000000 40 H 4.942856 6.142399 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392827 7.164350 4.507443 5.345868 4.639843 43 H 6.815959 5.598574 6.650151 8.331182 9.347670 44 H 7.242555 8.325090 3.665314 4.650121 7.100203 45 H 7.997240 6.729835 7.455329 9.302932 11.181104 46 H 5.517882 4.921029 4.374424 6.001145 9.482341 47 H 9.728441 8.524097 8.818567 10.742201 13.283596 48 H 7.835695 7.198997 6.444923 8.069147 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472524 7.597199 0.000000 44 H 5.775711 4.165362 9.283995 0.000000 45 H 11.649130 9.214061 2.256004 10.091561 0.000000 46 H 8.468159 7.982813 4.790296 7.426899 4.295989 47 H 13.195834 11.109439 4.703399 11.264582 2.453585 48 H 10.510208 10.134641 6.341533 8.971591 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336894110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2616 2187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2716 1526. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002745 -0.000001844 2 9 0.000000404 -0.000002006 -0.000000330 3 9 -0.000000260 0.000001267 0.000000391 4 8 -0.000000258 0.000001288 0.000000578 5 7 0.000000084 -0.000000880 0.000002741 6 7 0.000000067 -0.000000238 -0.000001302 7 7 -0.000000153 0.000000353 0.000003375 8 7 0.000000036 -0.000000966 0.000004821 9 7 -0.000000381 0.000002054 -0.000000718 10 6 -0.000000030 0.000000076 0.000000184 11 6 0.000000113 -0.000000355 -0.000001395 12 6 0.000000203 -0.000001190 0.000001241 13 6 -0.000000077 0.000000377 0.000000275 14 6 -0.000000116 0.000000952 -0.000002421 15 6 0.000000258 -0.000000908 -0.000001535 16 6 0.000000130 -0.000000647 -0.000000044 17 6 -0.000000377 0.000001748 0.000000543 18 6 0.000000261 -0.000001065 -0.000001516 19 6 0.000000058 -0.000000394 -0.000000002 20 6 -0.000000425 0.000002068 0.000000621 21 6 0.000000159 -0.000001542 0.000003552 22 6 0.000000538 -0.000002459 -0.000001806 23 6 -0.000000197 0.000000980 0.000000381 24 6 0.000000121 -0.000000413 -0.000001334 25 6 -0.000000208 0.000000265 0.000004660 26 6 0.000000293 -0.000001177 -0.000001619 27 6 -0.000000165 0.000001012 -0.000000909 28 6 0.000000154 -0.000000543 -0.000001482 29 6 -0.000000277 0.000001649 -0.000000731 30 6 -0.000000124 0.000000873 -0.000001022 31 6 -0.000000320 0.000001515 -0.000000828 32 1 0.000000286 -0.000001174 -0.000001725 33 1 0.000000221 -0.000001281 0.000001271 34 1 0.000000393 -0.000002157 0.000000916 35 1 -0.000000284 0.000001783 -0.000002122 36 1 -0.000000193 0.000001372 -0.000002384 37 1 -0.000000007 0.000000618 -0.000003542 38 1 -0.000000324 0.000001358 0.000001625 39 1 -0.000000530 0.000002581 0.000000762 40 1 0.000000259 -0.000001235 -0.000000185 41 1 -0.000000645 0.000003135 0.000000865 42 1 0.000000414 -0.000002595 0.000003242 43 1 0.000000720 -0.000003336 -0.000001983 44 1 -0.000000385 0.000001071 0.000005470 45 1 0.000000517 -0.000002285 -0.000001963 46 1 -0.000000294 0.000001606 -0.000000700 47 1 0.000000278 -0.000001160 -0.000001668 48 1 -0.000000534 0.000002752 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000012 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -3.41D-11 DEPred=-1.73D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00172 0.00285 0.00363 0.00537 Eigenvalues --- 0.00563 0.00990 0.01247 0.01508 0.01516 Eigenvalues --- 0.01818 0.01929 0.01973 0.02070 0.02078 Eigenvalues --- 0.02136 0.02143 0.02167 0.02176 0.02190 Eigenvalues --- 0.02197 0.02206 0.02211 0.02233 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02313 0.02488 Eigenvalues --- 0.02521 0.02577 0.02913 0.03887 0.04109 Eigenvalues --- 0.04892 0.04966 0.05532 0.05619 0.05695 Eigenvalues --- 0.05826 0.05909 0.06519 0.06698 0.06989 Eigenvalues --- 0.07423 0.08191 0.08598 0.09365 0.12352 Eigenvalues --- 0.14619 0.14767 0.15768 0.15968 0.15972 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16012 Eigenvalues --- 0.16016 0.16096 0.16125 0.16820 0.17465 Eigenvalues --- 0.17947 0.18898 0.20110 0.21971 0.22279 Eigenvalues --- 0.22755 0.23047 0.23396 0.23915 0.24191 Eigenvalues --- 0.24291 0.24718 0.24833 0.24983 0.25010 Eigenvalues --- 0.25176 0.25785 0.25893 0.26748 0.27499 Eigenvalues --- 0.28382 0.28934 0.29438 0.30504 0.31171 Eigenvalues --- 0.32746 0.33108 0.33982 0.34448 0.34516 Eigenvalues --- 0.34557 0.34589 0.34843 0.35052 0.35289 Eigenvalues --- 0.35404 0.35419 0.35438 0.35478 0.35549 Eigenvalues --- 0.35588 0.35650 0.35783 0.35964 0.36040 Eigenvalues --- 0.36412 0.41200 0.41951 0.42456 0.42821 Eigenvalues --- 0.43044 0.44666 0.45196 0.45682 0.46372 Eigenvalues --- 0.46737 0.47012 0.47577 0.47683 0.47831 Eigenvalues --- 0.48863 0.49142 0.50012 0.50422 0.52470 Eigenvalues --- 0.53489 0.54355 0.56338 0.57161 0.61435 Eigenvalues --- 0.64599 0.66770 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.54397580D-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: 0.81546 0.18454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 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0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.430493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704275 2.570921 2 9 0 -3.564822 -1.109987 1.739309 3 9 0 -6.999548 -1.094728 -1.432823 4 8 0 -0.861947 0.278071 -1.256847 5 7 0 -2.124840 2.034348 0.723241 6 7 0 1.547885 -1.024377 0.235681 7 7 0 -1.821429 2.733850 -0.390113 8 7 0 -3.503568 3.733389 0.726730 9 7 0 8.642978 0.946337 -1.673451 10 6 0 -1.552120 -0.212991 -0.137299 11 6 0 -0.886019 -1.565474 0.263593 12 6 0 -1.425661 0.802114 1.021576 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803082 -2.517103 -0.931034 15 6 0 0.477279 -1.386074 0.874177 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505737 -0.250982 -1.770248 18 6 0 2.648437 -0.970084 1.060239 19 6 0 -5.297761 -1.109811 0.177555 20 6 0 -4.837583 -0.460821 -2.112658 21 6 0 -3.129650 2.640721 1.372365 22 6 0 2.400715 -1.306939 2.367876 23 6 0 -5.712829 -0.887142 -1.126580 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678059 3.740847 -0.344504 26 6 0 5.121886 -0.592216 1.253821 27 6 0 4.010143 -0.145532 -0.841784 28 6 0 6.330831 -0.203693 0.702311 29 6 0 5.214318 0.244636 -1.404739 30 6 0 6.383952 0.218541 -0.633793 31 6 0 7.629343 0.619709 -1.207272 32 1 0 -1.530000 -2.010454 1.028553 33 1 0 -0.367225 1.031184 1.170270 34 1 0 -1.840326 0.404089 1.947706 35 1 0 -0.145410 -2.104223 -1.697327 36 1 0 -1.793417 -2.677831 -1.364712 37 1 0 -0.405313 -3.484075 -0.612462 38 1 0 -1.056709 1.232911 -1.319132 39 1 0 -2.797717 0.074438 -2.524079 40 1 0 -5.986095 -1.444438 0.944379 41 1 0 -5.195998 -0.299718 -3.123041 42 1 0 -3.543992 2.261817 2.296364 43 1 0 3.083539 -1.339296 3.204854 44 1 0 -2.698159 4.503510 -1.110925 45 1 0 5.101922 -0.923674 2.286734 46 1 0 3.099325 -0.127584 -1.429630 47 1 0 7.236906 -0.227420 1.298224 48 1 0 5.255680 0.571033 -2.438504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064530 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709045 3.119503 4.804417 7 N 5.922089 4.727466 6.523662 2.775371 1.349415 8 N 7.145104 4.948471 6.340051 4.780373 2.188069 9 N 9.346512 12.841564 15.776960 9.537491 11.084846 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091199 6.377392 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650502 21 C 5.946301 3.793657 6.066198 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127947 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630068 11.123665 5.183636 6.606421 25 C 7.063493 5.353430 6.575902 4.015152 2.087647 26 C 4.700494 8.715656 12.425769 6.547297 7.726279 27 C 4.971127 8.060540 11.066327 4.908052 6.696207 28 C 6.074675 9.991030 13.529662 7.470371 8.746864 29 C 6.288426 9.423022 12.287116 6.078156 7.848223 30 C 6.761767 10.313811 13.471496 7.272881 8.805580 31 C 8.186359 11.703995 14.730737 8.498304 10.043514 32 H 2.768740 2.335918 6.067362 3.302529 4.099692 33 H 3.269594 3.890121 7.435274 2.588981 2.072531 34 H 3.396698 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948874 6.933127 2.526415 5.187009 36 H 4.785423 3.902686 5.441935 3.101069 5.164690 37 H 3.825411 4.598871 7.061580 3.844150 5.932442 38 H 5.198049 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417573 6.092134 4.873799 2.130833 43 H 2.446576 6.811836 11.101194 6.171671 6.683344 44 H 7.998415 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686013 12.661356 7.040518 7.963698 46 H 4.900508 7.444336 10.145078 3.985735 6.049851 47 H 6.774614 10.846695 14.521965 8.507369 9.648237 48 H 7.112148 9.903595 12.408737 6.237587 8.161494 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956626 2.253000 0.000000 9 N 7.607158 10.693267 12.691222 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424081 1.545775 13 C 4.665948 3.410362 4.382623 11.816242 1.533407 14 C 3.019354 5.376070 7.007814 10.088342 2.549511 15 C 1.297959 4.884287 6.486739 8.866182 2.552972 16 C 5.516728 4.293474 4.650956 12.916643 2.574844 17 C 5.491902 3.694710 4.702139 12.207957 2.546485 18 C 1.376248 5.983506 7.751197 6.861506 4.433053 19 C 6.846425 5.213526 5.193968 14.212606 3.864356 20 C 6.826895 4.719138 5.237663 13.560919 3.841579 21 C 6.050151 2.196917 1.323096 12.277732 3.593238 22 C 2.313746 6.462273 7.934660 7.770163 4.805989 23 C 7.388677 5.366280 5.446549 14.482745 4.329510 24 C 2.452232 6.701668 8.602790 5.392137 5.542898 25 C 6.395512 1.322852 1.352428 11.736322 4.116249 26 C 3.741237 7.872410 9.663702 4.830544 6.827985 27 C 2.827722 6.519361 8.600123 4.831874 5.607104 28 C 4.875227 8.733950 10.593235 3.508965 7.927543 29 C 4.212375 7.531758 9.628920 3.510028 6.899312 30 C 5.068370 8.585711 10.581504 2.591095 7.963288 31 C 6.462915 9.718767 11.720797 1.162525 9.281028 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960816 2.729208 4.163567 9.448688 2.159093 34 H 4.056047 3.300537 3.916810 11.104345 2.193421 35 H 2.787442 5.284392 7.157583 9.302809 2.826532 36 H 4.057027 5.498811 6.957190 11.052070 2.764092 37 H 3.253374 6.381020 7.967711 10.130440 3.498705 38 H 3.781098 1.923717 4.052784 9.710386 1.932044 39 H 5.263832 3.546747 4.945089 11.505359 2.707553 40 H 7.578889 6.048422 5.746321 15.052529 4.727222 41 H 7.568758 5.297088 5.826749 13.970369 4.711690 42 H 6.400992 3.226019 2.151955 12.884570 4.001867 43 H 3.357589 7.319359 8.675438 7.741404 5.824765 44 H 7.099280 2.102362 2.149127 11.899215 4.950428 45 H 4.104649 8.275009 9.908396 5.631970 7.117393 46 H 2.446316 5.786382 7.947024 5.651977 4.828390 47 H 5.842012 9.678483 11.461780 3.490787 8.905499 48 H 4.841935 7.678486 9.835834 3.492842 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531227 3.605670 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566003 7.039518 5.325342 3.581655 25 C 5.633670 3.474309 4.212111 6.559076 6.142203 26 C 6.166255 6.698392 8.332605 6.601820 4.727231 27 C 5.216368 5.823925 7.054966 5.366512 4.118810 28 C 7.357299 7.827947 9.436252 7.675441 5.974248 29 C 6.578293 7.091340 8.324567 6.637824 5.503836 30 C 7.539263 8.004427 9.437795 7.695815 6.303773 31 C 8.913465 9.327065 10.736871 9.001205 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539687 1.090966 2.741553 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084340 3.426255 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448416 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352987 6.869375 8.599110 6.911015 4.857618 46 H 4.562619 5.229555 6.210453 4.602953 3.710316 47 H 8.297154 8.727917 10.419693 8.651800 6.871307 48 H 7.041765 7.527673 8.575427 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287120 6.820676 4.493858 4.968096 22 C 6.653919 7.288710 1.372863 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791933 1.469603 9.262377 9.160179 25 C 4.871492 4.318853 7.248291 5.537532 5.044197 26 C 9.122905 9.148623 2.509623 10.487863 10.513870 27 C 8.113228 7.573745 2.480287 9.413073 8.944092 28 C 10.318471 10.142675 3.778293 11.675640 11.520575 29 C 9.433839 8.741773 3.759709 10.716435 10.101462 30 C 10.463314 9.965839 4.270439 11.784957 11.338934 31 C 11.808584 11.183249 5.698989 13.115601 12.546375 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743500 34 H 2.891718 4.126244 4.777545 4.168834 5.120368 35 H 4.553598 3.838179 4.086077 5.572321 4.988964 36 H 3.356480 2.997682 5.341054 4.137354 3.839467 37 H 4.534305 4.626661 4.294586 5.495207 5.570967 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665857 4.780476 7.093614 4.351198 5.340937 43 H 7.572335 8.327943 2.219235 8.914224 9.580806 44 H 5.757949 4.867452 7.953633 6.318820 5.497744 45 H 9.245016 9.539571 2.743362 10.613043 10.879460 46 H 7.351403 6.614990 2.666938 8.605745 7.973210 47 H 11.249332 11.172308 4.654271 12.615561 12.549179 48 H 9.774636 8.825231 4.627522 11.002004 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036205 8.844040 0.000000 24 C 7.816106 2.537485 9.796366 0.000000 25 C 2.088504 7.657094 5.589253 7.943995 0.000000 26 C 8.863057 3.026007 11.097042 1.402629 9.064723 27 C 7.977613 3.773731 9.755372 1.402182 7.751340 28 C 9.901534 4.408750 12.200889 2.424060 9.890163 29 C 9.114567 4.955439 10.989124 2.424701 8.696965 30 C 10.019993 5.215677 12.157199 2.801044 9.726786 31 C 11.246998 6.620590 13.427236 4.229613 10.804092 32 H 4.930570 4.211798 4.837612 5.685544 6.023353 33 H 3.203505 3.816094 6.126253 4.646962 3.869983 34 H 2.644976 4.592449 5.110264 6.042231 4.134002 35 H 6.390868 4.862540 5.727407 4.886715 6.512241 36 H 6.128957 5.779473 4.315677 6.388857 6.559180 37 H 6.991043 4.636392 5.931113 5.351703 7.578699 38 H 3.677386 5.656735 5.119683 5.614998 3.141403 39 H 4.677420 7.270703 3.372761 7.413556 4.267015 40 H 5.003097 8.507869 2.161972 9.978246 6.284226 41 H 5.755401 9.427338 2.144303 9.832591 5.512390 42 H 1.081213 6.934023 5.131895 8.204529 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461785 44 H 3.134150 8.477140 6.176376 8.508772 1.081417 45 H 9.016638 2.729468 11.340674 2.164275 9.445066 46 H 7.369859 4.037324 8.850018 2.145964 7.037075 47 H 10.756264 5.069345 13.191306 3.407429 10.805194 48 H 9.440344 5.897363 11.142513 3.408302 8.796406 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724748 4.959271 6.826995 6.197011 7.035156 34 H 7.067283 6.504715 8.287835 7.812318 8.621909 35 H 6.224134 4.673012 7.163238 5.859132 7.011341 36 H 7.682963 6.353527 8.740558 7.592811 8.705894 37 H 6.511204 5.540280 7.606916 6.790526 7.733301 38 H 6.937306 5.272661 7.792677 6.349000 7.540695 39 H 8.799833 7.016086 9.685935 8.091638 9.375340 40 H 11.144922 10.237300 12.381628 11.568085 12.580708 41 H 11.211654 9.485828 12.145383 10.565205 11.855808 42 H 9.183128 8.526913 10.302032 9.719834 10.551060 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628684 8.166232 10.342546 8.990641 10.053525 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352671 3.259401 0.000000 34 H 9.983737 2.602146 1.779799 0.000000 35 H 8.252681 3.058808 4.254773 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524660 1.776397 37 H 9.041600 2.475765 4.854601 4.871503 1.774394 38 H 8.708389 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309881 4.524474 4.584989 3.530555 40 H 13.938094 4.492688 6.144220 4.648776 6.444186 41 H 13.000188 5.796714 6.597034 6.121140 5.549535 42 H 11.824356 4.890379 3.588091 2.544640 6.823652 43 H 6.630904 5.145045 4.654727 5.372547 5.919680 44 H 11.034061 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914349 7.076206 6.693350 46 H 4.596624 5.569427 4.485442 6.007431 3.808814 47 H 2.673788 8.950452 7.708648 9.122323 8.185005 48 H 2.674431 8.045496 6.697166 8.343860 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942845 6.142394 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392817 7.164346 4.507442 5.345860 4.639834 43 H 6.815961 5.598578 6.650140 8.331176 9.347678 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997239 6.729831 7.455325 9.302927 11.181111 46 H 5.517871 4.921004 4.374446 6.001144 9.482346 47 H 9.728437 8.524086 8.818570 10.742196 13.283603 48 H 7.835682 7.198970 6.444946 8.069147 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597206 0.000000 44 H 5.775708 4.165362 9.283985 0.000000 45 H 11.649126 9.214080 2.256004 10.091565 0.000000 46 H 8.468155 7.982852 4.790297 7.426939 4.295989 47 H 13.195829 11.109471 4.703399 11.264600 2.453585 48 H 10.510203 10.134690 6.341533 8.971644 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333340198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000622 -0.000002741 -0.000001995 2 9 0.000000395 -0.000001980 -0.000000399 3 9 -0.000000294 0.000001265 0.000000403 4 8 -0.000000309 0.000001307 0.000000557 5 7 0.000000075 -0.000000806 0.000002663 6 7 0.000000110 -0.000000194 -0.000001408 7 7 -0.000000233 0.000000233 0.000003486 8 7 -0.000000070 -0.000000796 0.000004838 9 7 -0.000000391 0.000002067 -0.000000709 10 6 -0.000000037 0.000000055 0.000000219 11 6 0.000000090 -0.000000286 -0.000001357 12 6 0.000000142 -0.000001076 0.000001283 13 6 -0.000000143 0.000000370 0.000000169 14 6 -0.000000092 0.000000914 -0.000002437 15 6 0.000000141 -0.000001006 -0.000001366 16 6 0.000000158 -0.000000664 -0.000000003 17 6 -0.000000290 0.000001737 0.000000670 18 6 0.000000266 -0.000001071 -0.000001431 19 6 0.000000164 -0.000000389 0.000000118 20 6 -0.000000423 0.000002074 0.000000597 21 6 0.000000355 -0.000001766 0.000003585 22 6 0.000000553 -0.000002475 -0.000001775 23 6 -0.000000233 0.000000996 0.000000284 24 6 0.000000151 -0.000000408 -0.000001348 25 6 -0.000000125 0.000000239 0.000004590 26 6 0.000000279 -0.000001210 -0.000001595 27 6 -0.000000185 0.000001022 -0.000000921 28 6 0.000000161 -0.000000589 -0.000001350 29 6 -0.000000377 0.000001665 -0.000000794 30 6 -0.000000192 0.000000869 -0.000001007 31 6 -0.000000144 0.000001556 -0.000000909 32 1 0.000000302 -0.000001153 -0.000001752 33 1 0.000000184 -0.000001290 0.000001271 34 1 0.000000422 -0.000002162 0.000000882 35 1 -0.000000283 0.000001785 -0.000002122 36 1 -0.000000185 0.000001379 -0.000002384 37 1 -0.000000014 0.000000618 -0.000003534 38 1 -0.000000293 0.000001336 0.000001619 39 1 -0.000000540 0.000002564 0.000000761 40 1 0.000000221 -0.000001234 -0.000000199 41 1 -0.000000657 0.000003130 0.000000854 42 1 0.000000399 -0.000002574 0.000003258 43 1 0.000000721 -0.000003332 -0.000001997 44 1 -0.000000392 0.000001087 0.000005447 45 1 0.000000511 -0.000002291 -0.000001982 46 1 -0.000000295 0.000001612 -0.000000689 47 1 0.000000297 -0.000001158 -0.000001679 48 1 -0.000000523 0.000002774 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001491 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 0.000000030 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 9.87D-11 DEPred=-2.43D-12 R=-4.06D+01 Trust test=-4.06D+01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00208 0.00280 0.00364 0.00529 Eigenvalues --- 0.00558 0.00985 0.01242 0.01495 0.01519 Eigenvalues --- 0.01818 0.01919 0.01969 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02159 0.02176 0.02189 Eigenvalues --- 0.02195 0.02207 0.02212 0.02228 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02313 0.02469 Eigenvalues --- 0.02519 0.02577 0.02907 0.03860 0.04121 Eigenvalues --- 0.04879 0.04956 0.05526 0.05618 0.05693 Eigenvalues --- 0.05824 0.05909 0.06435 0.06704 0.06981 Eigenvalues --- 0.07382 0.08104 0.08593 0.09341 0.12217 Eigenvalues --- 0.14166 0.14645 0.15796 0.15970 0.15995 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16013 Eigenvalues --- 0.16020 0.16092 0.16113 0.16861 0.17384 Eigenvalues --- 0.17878 0.18895 0.20250 0.21972 0.22227 Eigenvalues --- 0.22769 0.22861 0.23412 0.23861 0.24182 Eigenvalues --- 0.24264 0.24714 0.24860 0.24962 0.25009 Eigenvalues --- 0.25074 0.25732 0.25887 0.26689 0.27503 Eigenvalues --- 0.28367 0.28929 0.29430 0.30301 0.31242 Eigenvalues --- 0.32708 0.33100 0.33934 0.34448 0.34505 Eigenvalues --- 0.34517 0.34570 0.34852 0.35077 0.35256 Eigenvalues --- 0.35401 0.35420 0.35447 0.35472 0.35540 Eigenvalues --- 0.35583 0.35650 0.35775 0.35976 0.36029 Eigenvalues --- 0.36367 0.41230 0.41939 0.42461 0.42704 Eigenvalues --- 0.42911 0.44522 0.45191 0.45696 0.46326 Eigenvalues --- 0.46755 0.47061 0.47601 0.47687 0.47837 Eigenvalues --- 0.48871 0.49120 0.49902 0.50409 0.52494 Eigenvalues --- 0.53413 0.54259 0.56254 0.57114 0.61564 Eigenvalues --- 0.64565 0.66822 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.43618278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83916052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90803 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13470 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 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0.00000 0.00000 0.00003 0.00003 0.93486 D67 -0.11275 0.00000 0.00000 0.00003 0.00003 -0.11272 D68 3.00145 0.00000 0.00000 0.00003 0.00003 3.00147 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000052 0.000004 NO Predicted change in Energy=-1.175320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704323 2.570916 2 9 0 -3.564814 -1.109956 1.739325 3 9 0 -6.999562 -1.094714 -1.432783 4 8 0 -0.861949 0.278035 -1.256870 5 7 0 -2.124809 2.034349 0.723207 6 7 0 1.547876 -1.024386 0.235684 7 7 0 -1.821403 2.733831 -0.390162 8 7 0 -3.503515 3.733409 0.726689 9 7 0 8.642951 0.946425 -1.673417 10 6 0 -1.552117 -0.213006 -0.137311 11 6 0 -0.886026 -1.565491 0.263595 12 6 0 -1.425640 0.802112 1.021551 13 6 0 -3.028449 -0.454674 -0.474031 14 6 0 -0.803095 -2.517131 -0.931023 15 6 0 0.477273 -1.386095 0.874178 16 6 0 -3.962271 -0.887614 0.467571 17 6 0 -3.505746 -0.251005 -1.770245 18 6 0 2.648430 -0.970103 1.060241 19 6 0 -5.297764 -1.109788 0.177583 20 6 0 -4.837596 -0.460837 -2.112643 21 6 0 -3.129602 2.640745 1.372335 22 6 0 2.400713 -1.306980 2.367873 23 6 0 -5.712839 -0.887135 -1.126553 24 6 0 3.943309 -0.567492 0.493737 25 6 0 -2.678019 3.740840 -0.344555 26 6 0 5.121886 -0.592281 1.253808 27 6 0 4.010117 -0.145449 -0.841752 28 6 0 6.330828 -0.203735 0.702305 29 6 0 5.214288 0.244742 -1.404700 30 6 0 6.383933 0.218585 -0.633772 31 6 0 7.629320 0.619777 -1.207244 32 1 0 -1.530012 -2.010458 1.028559 33 1 0 -0.367200 1.031173 1.170233 34 1 0 -1.840301 0.404102 1.947689 35 1 0 -0.145416 -2.104266 -1.697318 36 1 0 -1.793431 -2.677853 -1.364704 37 1 0 -0.405338 -3.484105 -0.612440 38 1 0 -1.056703 1.232876 -1.319166 39 1 0 -2.797728 0.074398 -2.524086 40 1 0 -5.986097 -1.444397 0.944416 41 1 0 -5.196016 -0.299746 -3.123026 42 1 0 -3.543936 2.261859 2.296345 43 1 0 3.083539 -1.339343 3.204850 44 1 0 -2.698119 4.503493 -1.110987 45 1 0 5.101934 -0.923810 2.286698 46 1 0 3.099290 -0.127454 -1.429583 47 1 0 7.236912 -0.227511 1.298202 48 1 0 5.255638 0.571205 -2.438444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601787 4.267222 6.291715 0.000000 5 N 5.064558 3.604548 6.180821 2.932603 0.000000 6 N 2.560083 5.329902 8.709043 3.119499 4.804389 7 N 5.922121 4.727462 6.523661 2.775369 1.349415 8 N 7.145132 4.948471 6.340066 4.780375 2.188069 9 N 9.346511 12.841536 15.776957 9.537473 11.084766 10 C 3.853969 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361969 2.389766 3.834667 12 C 3.662139 2.957578 6.378896 2.404913 1.447844 13 C 5.010139 2.369816 4.135046 2.417317 2.906059 14 C 3.915718 4.091209 6.377401 2.814710 5.019898 15 C 1.747557 4.142849 7.830072 3.017318 4.300355 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249769 3.613636 3.610052 2.744649 3.653373 18 C 2.535651 6.251808 9.965664 4.387438 5.650144 19 C 6.530188 2.332842 2.342995 4.864171 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650507 21 C 5.946326 3.793659 6.066212 4.199687 1.341154 22 C 1.711045 6.001783 10.141756 5.127962 5.860866 23 C 7.489514 3.588443 1.338851 4.990565 4.983036 24 C 3.976363 7.630050 11.123663 5.183632 6.606382 25 C 7.063524 5.353427 6.575907 4.015153 2.087647 26 C 4.700494 8.715646 12.425769 6.547308 7.726274 27 C 4.971125 8.060509 11.066321 4.908023 6.696113 28 C 6.074675 9.991015 13.529662 7.470375 8.746842 29 C 6.288425 9.422989 12.287110 6.078126 7.848122 30 C 6.761766 10.313786 13.471493 7.272867 8.805514 31 C 8.186358 11.703968 14.730735 8.498288 10.043439 32 H 2.768738 2.335918 6.067353 3.302528 4.099694 33 H 3.269629 3.890120 7.435275 2.588981 2.072531 34 H 3.396719 2.304285 6.347599 3.352949 2.058642 35 H 4.379215 4.948883 6.933145 2.526414 5.187009 36 H 4.785413 3.902703 5.441946 3.101058 5.164691 37 H 3.825387 4.598877 7.061583 3.844149 5.932442 38 H 5.198076 4.597157 6.383428 0.976490 2.440183 39 H 6.457653 4.490856 4.495906 2.322616 3.852160 40 H 6.933463 2.570281 2.607770 5.836894 5.201938 41 H 8.350781 5.192275 2.596473 4.753999 5.447368 42 H 5.851001 3.417578 6.092153 4.873803 2.130833 43 H 2.446577 6.811826 11.101190 6.171688 6.683355 44 H 7.998447 6.355018 7.067240 4.609479 3.128838 45 H 4.431603 8.686011 12.661358 7.040541 7.963732 46 H 4.900505 7.444297 10.145069 3.985682 6.049719 47 H 6.774614 10.846685 14.521967 8.507380 9.648235 48 H 7.112146 9.903556 12.408730 6.237542 8.161361 6 7 8 9 10 6 N 0.000000 7 N 5.086052 0.000000 8 N 6.956597 2.253001 0.000000 9 N 7.607158 10.693188 12.691116 0.000000 10 C 3.226053 2.969899 4.486495 10.375130 0.000000 11 C 2.493482 4.448201 5.928240 10.043064 1.560005 12 C 3.577077 2.425098 3.605136 10.424020 1.545775 13 C 4.665942 3.410360 4.382631 11.816225 1.533407 14 C 3.019364 5.376066 7.007819 10.088368 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552973 16 C 5.516720 4.293471 4.650962 12.916624 2.574844 17 C 5.491900 3.694711 4.702152 12.207951 2.546485 18 C 1.376248 5.983494 7.751174 6.861505 4.433049 19 C 6.846419 5.213523 5.193977 14.212591 3.864356 20 C 6.826894 4.719139 5.237679 13.560917 3.841579 21 C 6.050121 2.196917 1.323096 12.277636 3.593241 22 C 2.313746 6.462288 7.934664 7.770161 4.805995 23 C 7.388675 5.366279 5.446563 14.482739 4.329510 24 C 2.452232 6.701635 8.602743 5.392137 5.542886 25 C 6.395487 1.322853 1.352428 11.736226 4.116249 26 C 3.741235 7.872415 9.663694 4.830544 6.827985 27 C 2.827725 6.519265 8.600012 4.831875 5.607071 28 C 4.875226 8.733936 10.593205 3.508965 7.927538 29 C 4.212377 7.531653 9.628795 3.510029 6.899279 30 C 5.068370 8.585648 10.581421 2.591095 7.963268 31 C 6.462915 9.718694 11.720700 1.162525 9.281006 32 H 3.327819 4.960439 6.080941 10.933115 2.142562 33 H 2.960780 2.729209 4.163566 9.448616 2.159092 34 H 4.056018 3.300537 3.916810 11.104283 2.193421 35 H 2.787449 5.284389 7.157589 9.302832 2.826534 36 H 4.057034 5.498804 6.957197 11.052093 2.764091 37 H 3.253395 6.381017 7.967714 10.130489 3.498705 38 H 3.781088 1.923715 4.052786 9.710347 1.932044 39 H 5.263832 3.546749 4.945102 11.505356 2.707553 40 H 7.578883 6.048418 5.746328 15.052513 4.727223 41 H 7.568760 5.297089 5.826766 13.970373 4.711690 42 H 6.400959 3.226019 2.151955 12.884471 4.001872 43 H 3.357589 7.319379 8.675446 7.741401 5.824773 44 H 7.099257 2.102362 2.149127 11.899115 4.950427 45 H 4.104644 8.275054 9.908434 5.631971 7.117406 46 H 2.446321 5.786239 7.946873 5.651978 4.828340 47 H 5.842010 9.678491 11.461775 3.490786 8.905501 48 H 4.841938 7.678341 9.835667 3.492843 7.228812 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523485 2.526909 0.000000 14 C 1.529578 3.900959 3.068349 0.000000 15 C 1.504519 2.903626 3.869792 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819919 4.485907 17 C 3.567535 3.637310 1.396232 3.625458 4.913842 18 C 3.671717 4.443004 5.903101 4.274512 2.218466 19 C 4.436045 4.400112 2.450218 4.838560 5.823455 20 C 4.741484 4.802047 2.440923 4.679932 6.166444 21 C 4.894421 2.531226 3.605678 6.109155 5.428918 22 C 3.911198 4.571852 6.186973 4.755163 2.436598 23 C 5.068610 5.084092 2.796205 5.176940 6.524521 24 C 4.936744 5.565969 7.039510 5.325353 3.581655 25 C 5.633669 3.474309 4.212114 6.559077 6.142202 26 C 6.166253 6.698386 8.332606 6.601814 4.727229 27 C 5.216371 5.823849 7.054944 5.366550 4.118811 28 C 7.357297 7.827927 9.436249 7.675443 5.974247 29 C 6.578296 7.091262 8.324544 6.637862 5.503838 30 C 7.539264 8.004375 9.437782 7.695835 6.303773 31 C 8.913466 9.327007 10.736856 9.001229 7.714118 32 H 1.094479 2.814515 2.631264 2.150601 2.107808 33 H 2.798899 1.093101 3.463176 4.146775 2.577590 34 H 2.761541 1.089994 2.830886 4.230412 3.119035 35 H 2.164245 4.180700 3.539698 1.090966 2.741550 36 H 2.170735 4.235521 2.694642 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778561 3.744710 39 H 3.756993 3.870883 2.129759 3.637640 4.940330 40 H 5.146738 5.084341 3.426256 5.615295 6.464014 41 H 5.625595 5.710284 3.426299 5.386968 7.024528 42 H 5.083814 2.871087 3.914110 6.384893 5.612508 43 H 4.945662 5.448424 7.188407 5.796426 3.496690 44 H 6.481182 4.457257 5.009815 7.274109 6.979344 45 H 6.352981 6.869398 8.599118 6.910990 4.857615 46 H 4.562624 5.229449 6.210421 4.603013 3.710319 47 H 8.297152 8.727913 10.419695 8.651793 6.871306 48 H 7.041769 7.527573 8.575397 6.965514 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637728 6.811948 0.000000 19 C 1.384556 2.782601 7.996286 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736476 4.287133 6.820651 4.493868 4.968111 22 C 6.653915 7.288715 1.372863 8.006422 8.554771 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912102 7.791932 1.469603 9.262368 9.160179 25 C 4.871493 4.318860 7.248276 5.537534 5.044205 26 C 9.122900 9.148629 2.509623 10.487859 10.513875 27 C 8.113206 7.573733 2.480287 9.413056 8.944085 28 C 10.318463 10.142678 3.778293 11.675633 11.520579 29 C 9.433815 8.741761 3.759709 10.716417 10.101455 30 C 10.463297 9.965834 4.270439 11.784944 11.338933 31 C 11.808565 11.183243 5.698989 13.115587 12.546373 32 H 2.737037 3.851299 4.306125 3.966273 4.817529 33 H 4.135216 4.487857 3.620943 5.466217 5.743502 34 H 2.891719 4.126246 4.777521 4.168835 5.120370 35 H 4.553610 3.838191 4.086077 5.572336 4.988979 36 H 3.356495 2.997679 5.341057 4.137370 3.839468 37 H 4.534310 4.626660 4.294597 5.495212 5.570967 38 H 4.016371 2.898825 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152501 3.865968 8.648319 1.083420 3.410579 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665869 4.780491 7.093584 4.351214 5.340955 43 H 7.572331 8.327948 2.219235 8.914217 9.580808 44 H 5.757948 4.867456 7.953620 6.318820 5.497750 45 H 9.245018 9.539582 2.743360 10.613043 10.879468 46 H 7.351373 6.614969 2.666937 8.605723 7.973197 47 H 11.249329 11.172315 4.654271 12.615558 12.549185 48 H 9.774606 8.825212 4.627522 11.001982 10.151090 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036218 8.844038 0.000000 24 C 7.816060 2.537485 9.796362 0.000000 25 C 2.088504 7.657106 5.589258 7.943957 0.000000 26 C 8.863045 3.026008 11.097042 1.402629 9.064725 27 C 7.977509 3.773729 9.755362 1.402182 7.751233 28 C 9.901502 4.408750 12.200888 2.424060 9.890142 29 C 9.114453 4.955437 10.989114 2.424701 8.696845 30 C 10.019914 5.215675 12.157193 2.801043 9.726711 31 C 11.246908 6.620588 13.427230 4.229613 10.804004 32 H 4.930574 4.211798 4.837604 5.685545 6.023354 33 H 3.203503 3.816103 6.126254 4.646920 3.869983 34 H 2.644977 4.592445 5.110265 6.042194 4.134003 35 H 6.390873 4.862532 5.727424 4.886723 6.512243 36 H 6.128966 5.779469 4.315687 6.388866 6.559179 37 H 6.991047 4.636385 5.931116 5.351727 7.578699 38 H 3.677388 5.656753 5.119682 5.614986 3.141403 39 H 4.677432 7.270712 3.372761 7.413559 4.267023 40 H 5.003105 8.507861 2.161972 9.978235 6.284227 41 H 5.755417 9.427342 2.144303 9.832595 5.512399 42 H 1.081213 6.934016 5.131913 8.204478 3.148262 43 H 7.602785 1.080661 9.815387 2.947048 8.461802 44 H 3.134150 8.477155 6.176379 8.508737 1.081417 45 H 9.016668 2.729470 11.340677 2.164275 9.445112 46 H 7.369719 4.037321 8.850003 2.145964 7.036923 47 H 10.756254 5.069347 13.191308 3.407429 10.805199 48 H 9.440195 5.897360 11.142500 3.408302 8.796242 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137536 8.072391 7.516133 8.388236 33 H 5.724741 4.959176 6.826971 6.196915 7.035093 34 H 7.067270 6.504643 8.287810 7.812242 8.621855 35 H 6.224123 4.673051 7.163235 5.859171 7.011360 36 H 7.682957 6.353559 8.740558 7.592844 8.705911 37 H 6.511201 5.540347 7.606925 6.790594 7.733341 38 H 6.937317 5.272606 7.792677 6.348941 7.540665 39 H 8.799843 7.016076 9.685943 8.091628 9.375339 40 H 11.144915 10.237282 12.381620 11.568066 12.580693 41 H 11.211662 9.485826 12.145390 10.565204 11.855812 42 H 9.183108 8.526811 10.301994 9.719721 10.550978 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628689 8.166124 10.342529 8.990518 10.053449 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352603 3.259405 0.000000 34 H 9.983679 2.602149 1.779798 0.000000 35 H 8.252702 3.058808 4.254763 4.738208 0.000000 36 H 9.984357 2.498502 4.713482 4.524664 1.776397 37 H 9.041646 2.475763 4.854597 4.871502 1.774394 38 H 8.708353 4.031755 2.590986 3.460236 3.479936 39 H 10.524012 4.309873 4.524475 4.584991 3.530563 40 H 13.938079 4.492683 6.144220 4.648777 6.444202 41 H 13.000192 5.796704 6.597036 6.121142 5.549549 42 H 11.824264 4.890385 3.588087 2.544640 6.823659 43 H 6.630901 5.145045 4.654741 5.372546 5.919671 44 H 11.033971 6.955120 4.763839 5.186170 7.107922 45 H 4.580172 6.837136 5.914379 7.076221 6.693321 46 H 4.596625 5.569434 4.485310 6.007335 3.808882 47 H 2.673787 8.950450 7.708643 9.122312 8.184993 48 H 2.674431 8.045504 6.697046 8.343766 6.072791 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979779 4.813902 0.000000 39 H 3.150820 4.694769 2.413518 0.000000 40 H 4.942864 6.142401 6.049010 4.950044 0.000000 41 H 4.508290 6.276447 4.768307 2.500100 4.298667 42 H 6.392832 7.164351 4.507444 5.345873 4.639848 43 H 6.815956 5.598568 6.650161 8.331186 9.347668 44 H 7.242553 8.325090 3.665313 4.650124 7.100202 45 H 7.997216 6.729797 7.455359 9.302942 11.181108 46 H 5.517922 4.921102 4.374353 6.001125 9.482324 47 H 9.728429 8.524080 8.818583 10.742208 13.283597 48 H 7.835730 7.199060 6.444862 8.069130 11.911465 41 42 43 44 45 41 H 0.000000 42 H 6.217778 0.000000 43 H 10.472526 7.597201 0.000000 44 H 5.775716 4.165363 9.284006 0.000000 45 H 11.649136 9.214101 2.256012 10.091616 0.000000 46 H 8.468148 7.982719 4.790291 7.426784 4.295988 47 H 13.195840 11.109453 4.703402 11.264610 2.453587 48 H 10.510199 10.134547 6.341528 8.971470 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481081 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758326 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3341978256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2335 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2335 1791. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000536 -0.000002689 -0.000001792 2 9 0.000000388 -0.000002026 -0.000000253 3 9 -0.000000327 0.000001259 0.000000355 4 8 -0.000000149 0.000001214 0.000000531 5 7 -0.000000052 -0.000000822 0.000002816 6 7 0.000000019 -0.000000201 -0.000001195 7 7 -0.000000079 0.000000472 0.000003326 8 7 0.000000143 -0.000001058 0.000004840 9 7 -0.000000486 0.000002000 -0.000000678 10 6 -0.000000038 0.000000009 0.000000305 11 6 0.000000125 -0.000000320 -0.000001446 12 6 0.000000299 -0.000001313 0.000001148 13 6 -0.000000066 0.000000395 0.000000221 14 6 -0.000000144 0.000000979 -0.000002429 15 6 0.000000399 -0.000000904 -0.000001605 16 6 0.000000154 -0.000000631 -0.000000022 17 6 -0.000000410 0.000001774 0.000000490 18 6 0.000000278 -0.000001071 -0.000001568 19 6 -0.000000138 -0.000000403 -0.000000156 20 6 -0.000000484 0.000002053 0.000000624 21 6 0.000000122 -0.000001524 0.000003511 22 6 0.000000513 -0.000002496 -0.000001832 23 6 0.000000003 0.000000991 0.000000532 24 6 0.000000081 -0.000000427 -0.000001340 25 6 -0.000000273 0.000000252 0.000004639 26 6 0.000000317 -0.000001128 -0.000001662 27 6 -0.000000175 0.000000998 -0.000000905 28 6 0.000000057 -0.000000561 -0.000001470 29 6 -0.000000280 0.000001620 -0.000000703 30 6 -0.000000146 0.000000857 -0.000001006 31 6 -0.000000157 0.000001595 -0.000000909 32 1 0.000000314 -0.000001206 -0.000001706 33 1 0.000000244 -0.000001265 0.000001294 34 1 0.000000369 -0.000002159 0.000000932 35 1 -0.000000290 0.000001774 -0.000002121 36 1 -0.000000202 0.000001363 -0.000002386 37 1 0.000000001 0.000000612 -0.000003558 38 1 -0.000000365 0.000001407 0.000001670 39 1 -0.000000530 0.000002588 0.000000752 40 1 0.000000313 -0.000001238 -0.000000153 41 1 -0.000000631 0.000003141 0.000000869 42 1 0.000000399 -0.000002561 0.000003236 43 1 0.000000737 -0.000003330 -0.000001971 44 1 -0.000000398 0.000001072 0.000005493 45 1 0.000000529 -0.000002282 -0.000001929 46 1 -0.000000272 0.000001606 -0.000000717 47 1 0.000000293 -0.000001160 -0.000001640 48 1 -0.000000542 0.000002748 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005493 RMS 0.000001491 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 0.000000044 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -1.36D-10 DEPred=-1.18D-11 R= 1.16D+01 Trust test= 1.16D+01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00082 0.00154 0.00277 0.00362 0.00545 Eigenvalues --- 0.00562 0.00989 0.01250 0.01508 0.01516 Eigenvalues --- 0.01818 0.01923 0.01971 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02163 0.02176 0.02190 Eigenvalues --- 0.02195 0.02207 0.02211 0.02231 0.02240 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02478 Eigenvalues --- 0.02521 0.02571 0.02911 0.03889 0.04101 Eigenvalues --- 0.04907 0.04967 0.05531 0.05621 0.05694 Eigenvalues --- 0.05836 0.05903 0.06485 0.06704 0.07001 Eigenvalues --- 0.07401 0.08167 0.08590 0.09359 0.12389 Eigenvalues --- 0.14561 0.14853 0.15784 0.15969 0.15997 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16013 Eigenvalues --- 0.16021 0.16092 0.16119 0.16899 0.17445 Eigenvalues --- 0.17919 0.18891 0.20296 0.21969 0.22215 Eigenvalues --- 0.22763 0.22911 0.23409 0.23952 0.24182 Eigenvalues --- 0.24271 0.24713 0.24843 0.24974 0.25009 Eigenvalues --- 0.25128 0.25746 0.25885 0.26722 0.27498 Eigenvalues --- 0.28426 0.28922 0.29463 0.30417 0.31292 Eigenvalues --- 0.32772 0.33110 0.33854 0.34448 0.34514 Eigenvalues --- 0.34525 0.34583 0.34851 0.35101 0.35322 Eigenvalues --- 0.35403 0.35423 0.35446 0.35477 0.35545 Eigenvalues --- 0.35582 0.35651 0.35775 0.35991 0.36037 Eigenvalues --- 0.36348 0.41224 0.41958 0.42459 0.42787 Eigenvalues --- 0.42994 0.44550 0.45215 0.45699 0.46338 Eigenvalues --- 0.46756 0.47051 0.47610 0.47687 0.47864 Eigenvalues --- 0.48878 0.49116 0.49927 0.50357 0.52595 Eigenvalues --- 0.53460 0.54304 0.56357 0.57122 0.61612 Eigenvalues --- 0.64537 0.66755 1.26608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.76459794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34317 0.65683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87369 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90803 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 -0.00000 0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 -0.00000 -0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 -0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 0.00000 2.09068 A79 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.264619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704302 2.570916 2 9 0 -3.564817 -1.109974 1.739316 3 9 0 -6.999557 -1.094717 -1.432802 4 8 0 -0.861949 0.278054 -1.256859 5 7 0 -2.124824 2.034347 0.723226 6 7 0 1.547881 -1.024382 0.235681 7 7 0 -1.821416 2.733840 -0.390135 8 7 0 -3.503540 3.733399 0.726715 9 7 0 8.642966 0.946379 -1.673433 10 6 0 -1.552119 -0.212999 -0.137305 11 6 0 -0.886022 -1.565483 0.263591 12 6 0 -1.425650 0.802112 1.021564 13 6 0 -3.028448 -0.454670 -0.474032 14 6 0 -0.803089 -2.517116 -0.931033 15 6 0 0.477276 -1.386086 0.874175 16 6 0 -3.962272 -0.887623 0.467563 17 6 0 -3.505743 -0.250991 -1.770246 18 6 0 2.648433 -0.970094 1.060239 19 6 0 -5.297762 -1.109799 0.177569 20 6 0 -4.837591 -0.460826 -2.112649 21 6 0 -3.129625 2.640732 1.372354 22 6 0 2.400713 -1.306961 2.367873 23 6 0 -5.712835 -0.887136 -1.126566 24 6 0 3.943314 -0.567492 0.493734 25 6 0 -2.678039 3.740844 -0.344525 26 6 0 5.121883 -0.592234 1.253819 27 6 0 4.010133 -0.145505 -0.841773 28 6 0 6.330827 -0.203700 0.702312 29 6 0 5.214306 0.244675 -1.404724 30 6 0 6.383943 0.218563 -0.633782 31 6 0 7.629333 0.619742 -1.207257 32 1 0 -1.530006 -2.010458 1.028553 33 1 0 -0.367212 1.031177 1.170252 34 1 0 -1.840313 0.404093 1.947697 35 1 0 -0.145413 -2.104242 -1.697326 36 1 0 -1.793424 -2.677841 -1.364712 37 1 0 -0.405325 -3.484089 -0.612457 38 1 0 -1.056707 1.232895 -1.319148 39 1 0 -2.797724 0.074421 -2.524082 40 1 0 -5.986096 -1.444418 0.944397 41 1 0 -5.196009 -0.299727 -3.123032 42 1 0 -3.543962 2.261836 2.296359 43 1 0 3.083538 -1.339323 3.204851 44 1 0 -2.698140 4.503503 -1.110951 45 1 0 5.101923 -0.923715 2.286725 46 1 0 3.099313 -0.127544 -1.429615 47 1 0 7.236904 -0.227440 1.298221 48 1 0 5.255664 0.571093 -2.438482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064543 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329908 8.709045 3.119502 4.804402 7 N 5.922104 4.727464 6.523660 2.775369 1.349415 8 N 7.145117 4.948472 6.340059 4.780374 2.188069 9 N 9.346512 12.841550 15.776961 9.537483 11.084807 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662125 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091205 6.377398 2.814711 5.019898 15 C 1.747558 4.142852 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251815 9.965665 4.387436 5.650153 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946312 3.793659 6.066206 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127955 5.860861 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630059 11.123665 5.183635 6.606401 25 C 7.063508 5.353429 6.575904 4.015153 2.087647 26 C 4.700494 8.715648 12.425769 6.547301 7.726269 27 C 4.971126 8.060526 11.066327 4.908042 6.696169 28 C 6.074675 9.991020 13.529662 7.470372 8.746847 29 C 6.288426 9.423007 12.287116 6.078145 7.848180 30 C 6.761767 10.313798 13.471496 7.272875 8.805548 31 C 8.186359 11.703982 14.730738 8.498298 10.043478 32 H 2.768738 2.335918 6.067358 3.302529 4.099693 33 H 3.269610 3.890121 7.435275 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379223 4.948879 6.933138 2.526414 5.187009 36 H 4.785418 3.902695 5.441942 3.101063 5.164690 37 H 3.825400 4.598875 7.061583 3.844149 5.932442 38 H 5.198062 4.597157 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850989 3.417577 6.092144 4.873802 2.130833 43 H 2.446576 6.811829 11.101192 6.171680 6.683349 44 H 7.998430 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686008 12.661356 7.040526 7.963701 46 H 4.900507 7.444321 10.145077 3.985717 6.049802 47 H 6.774614 10.846687 14.521965 8.507372 9.648226 48 H 7.112147 9.903579 12.408737 6.237571 8.161441 6 7 8 9 10 6 N 0.000000 7 N 5.086063 0.000000 8 N 6.956611 2.253000 0.000000 9 N 7.607158 10.693230 12.691170 0.000000 10 C 3.226059 2.969900 4.486494 10.375143 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577090 2.425098 3.605136 10.424052 1.545775 13 C 4.665946 3.410361 4.382628 11.816235 1.533407 14 C 3.019360 5.376067 7.007817 10.088355 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516725 4.293472 4.650960 12.916634 2.574844 17 C 5.491902 3.694710 4.702146 12.207956 2.546485 18 C 1.376248 5.983500 7.751184 6.861506 4.433051 19 C 6.846422 5.213524 5.193973 14.212599 3.864356 20 C 6.826895 4.719137 5.237671 13.560920 3.841579 21 C 6.050136 2.196917 1.323096 12.277685 3.593240 22 C 2.313746 6.462280 7.934660 7.770162 4.805991 23 C 7.388677 5.366278 5.446556 14.482744 4.329510 24 C 2.452232 6.701651 8.602765 5.392137 5.542892 25 C 6.395499 1.322852 1.352428 11.736276 4.116249 26 C 3.741237 7.872405 9.663688 4.830544 6.827983 27 C 2.827723 6.519323 8.600077 4.831875 5.607091 28 C 4.875227 8.733937 10.593211 3.508965 7.927539 29 C 4.212376 7.531715 9.628867 3.510028 6.899299 30 C 5.068370 8.585681 10.581463 2.591095 7.963279 31 C 6.462915 9.718732 11.720749 1.162525 9.281018 32 H 3.327819 4.960440 6.080940 10.933113 2.142563 33 H 2.960798 2.729209 4.163566 9.448653 2.159093 34 H 4.056032 3.300537 3.916810 11.104314 2.193421 35 H 2.787446 5.284390 7.157586 9.302820 2.826533 36 H 4.057031 5.498807 6.957194 11.052082 2.764092 37 H 3.253385 6.381018 7.967713 10.130463 3.498705 38 H 3.781094 1.923716 4.052785 9.710369 1.932044 39 H 5.263833 3.546747 4.945096 11.505360 2.707553 40 H 7.578886 6.048419 5.746325 15.052522 4.727222 41 H 7.568760 5.297087 5.826758 13.970374 4.711690 42 H 6.400975 3.226019 2.151955 12.884521 4.001870 43 H 3.357589 7.319369 8.675440 7.741404 5.824769 44 H 7.099269 2.102362 2.149127 11.899168 4.950428 45 H 4.104648 8.275018 9.908397 5.631970 7.117395 46 H 2.446317 5.786330 7.946968 5.651978 4.828372 47 H 5.842012 9.678477 11.461763 3.490787 8.905497 48 H 4.841936 7.678429 9.835767 3.492843 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443013 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823458 20 C 4.741485 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605675 6.109153 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565985 7.039514 5.325348 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698383 8.332604 6.601821 4.727231 27 C 5.216369 5.823894 7.054958 5.366527 4.118810 28 C 7.357299 7.827932 9.436249 7.675445 5.974248 29 C 6.578294 7.091307 8.324558 6.637839 5.503837 30 C 7.539264 8.004402 9.437790 7.695825 6.303773 31 C 8.913466 9.327037 10.736865 9.001217 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119039 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615290 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914106 6.384890 5.612512 43 H 4.945661 5.448419 7.188405 5.796430 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869376 8.599111 6.911010 4.857617 46 H 4.562621 5.229515 6.210443 4.602974 3.710317 47 H 8.297153 8.727908 10.419692 8.651802 6.871307 48 H 7.041766 7.527632 8.575417 6.965481 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736473 4.287127 6.820662 4.493864 4.968104 22 C 6.653916 7.288712 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791933 1.469603 9.262373 9.160180 25 C 4.871493 4.318856 7.248283 5.537533 5.044200 26 C 9.122901 9.148625 2.509623 10.487860 10.513872 27 C 8.113220 7.573743 2.480287 9.413067 8.944092 28 C 10.318466 10.142677 3.778293 11.675635 11.520577 29 C 9.433830 8.741770 3.759709 10.716429 10.101462 30 C 10.463306 9.965838 4.270439 11.784952 11.338935 31 C 11.808576 11.183248 5.698989 13.115595 12.546376 32 H 2.737040 3.851303 4.306125 3.966277 4.817534 33 H 4.135216 4.487857 3.620953 5.466216 5.743501 34 H 2.891718 4.126245 4.777532 4.168834 5.120369 35 H 4.553605 3.838186 4.086078 5.572329 4.988973 36 H 3.356488 2.997681 5.341056 4.137363 3.839469 37 H 4.534308 4.626661 4.294592 5.495211 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665865 4.780485 7.093597 4.351208 5.340947 43 H 7.572332 8.327946 2.219235 8.914220 9.580807 44 H 5.757948 4.867454 7.953626 6.318820 5.497746 45 H 9.245014 9.539575 2.743361 10.613040 10.879463 46 H 7.351393 6.614985 2.666938 8.605738 7.973209 47 H 11.249328 11.172310 4.654271 12.615557 12.549181 48 H 9.774625 8.825226 4.627522 11.001997 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036212 8.844039 0.000000 24 C 7.816082 2.537485 9.796365 0.000000 25 C 2.088504 7.657099 5.589255 7.943976 0.000000 26 C 8.863042 3.026007 11.097041 1.402629 9.064715 27 C 7.977569 3.773730 9.755369 1.402182 7.751297 28 C 9.901510 4.408750 12.200888 2.424060 9.890145 29 C 9.114518 4.955438 10.989121 2.424701 8.696915 30 C 10.019953 5.215677 12.157198 2.801044 9.726750 31 C 11.246953 6.620589 13.427235 4.229613 10.804050 32 H 4.930573 4.211798 4.837608 5.685544 6.023354 33 H 3.203504 3.816097 6.126254 4.646940 3.869983 34 H 2.644976 4.592445 5.110264 6.042212 4.134002 35 H 6.390871 4.862537 5.727417 4.886720 6.512242 36 H 6.128962 5.779472 4.315683 6.388862 6.559179 37 H 6.991046 4.636389 5.931116 5.351716 7.578699 38 H 3.677387 5.656744 5.119683 5.614993 3.141404 39 H 4.677427 7.270708 3.372761 7.413559 4.267019 40 H 5.003101 8.507864 2.161972 9.978240 6.284226 41 H 5.755409 9.427341 2.144303 9.832595 5.512394 42 H 1.081213 6.934017 5.131905 8.204502 3.148262 43 H 7.602781 1.080661 9.815387 2.947048 8.461793 44 H 3.134150 8.477146 6.176376 8.508755 1.081417 45 H 9.016637 2.729468 11.340674 2.164275 9.445073 46 H 7.369806 4.037324 8.850015 2.145964 7.037019 47 H 10.756246 5.069346 13.191306 3.407429 10.805184 48 H 9.440283 5.897362 11.142510 3.408302 8.796342 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516130 8.388235 33 H 5.724737 4.959231 6.826977 6.196970 7.035125 34 H 7.067271 6.504684 8.287818 7.812285 8.621882 35 H 6.224133 4.673027 7.163240 5.859148 7.011351 36 H 7.682964 6.353539 8.740561 7.592824 8.705903 37 H 6.511209 5.540307 7.606925 6.790554 7.733321 38 H 6.937307 5.272641 7.792674 6.348977 7.540681 39 H 8.799838 7.016085 9.685939 8.091636 9.375341 40 H 11.144917 10.237293 12.381623 11.568078 12.580701 41 H 11.211658 9.485830 12.145387 10.565208 11.855812 42 H 9.183108 8.526870 10.302005 9.719785 10.551019 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628678 8.166189 10.342530 8.990591 10.053489 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352638 3.259403 0.000000 34 H 9.983708 2.602148 1.779798 0.000000 35 H 8.252692 3.058808 4.254768 4.738209 0.000000 36 H 9.984347 2.498501 4.713484 4.524662 1.776397 37 H 9.041622 2.475764 4.854599 4.871503 1.774394 38 H 8.708373 4.031755 2.590986 3.460236 3.479936 39 H 10.524016 4.309878 4.524475 4.584990 3.530560 40 H 13.938087 4.492686 6.144220 4.648776 6.444195 41 H 13.000192 5.796709 6.597035 6.121140 5.549543 42 H 11.824310 4.890383 3.588088 2.544640 6.823656 43 H 6.630904 5.145045 4.654733 5.372545 5.919676 44 H 11.034018 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914351 7.076203 6.693343 46 H 4.596625 5.569429 4.485391 6.007393 3.808838 47 H 2.673788 8.950452 7.708637 9.122309 8.185004 48 H 2.674431 8.045499 6.697117 8.343821 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150826 4.694772 2.413518 0.000000 40 H 4.942855 6.142399 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392826 7.164350 4.507443 5.345868 4.639842 43 H 6.815959 5.598574 6.650151 8.331182 9.347671 44 H 7.242555 8.325090 3.665314 4.650121 7.100203 45 H 7.997234 6.729826 7.455334 9.302933 11.181107 46 H 5.517889 4.921039 4.374414 6.001141 9.482338 47 H 9.728438 8.524091 8.818571 10.742201 13.283598 48 H 7.835700 7.199005 6.444914 8.069143 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775711 4.165362 9.283995 0.000000 45 H 11.649130 9.214074 2.256006 10.091574 0.000000 46 H 8.468156 7.982801 4.790295 7.426883 4.295988 47 H 13.195834 11.109449 4.703400 11.264592 2.453586 48 H 10.510205 10.134631 6.341532 8.971577 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337204943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3463 3304. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2293 2159. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000591 -0.000002734 -0.000001857 2 9 0.000000393 -0.000001999 -0.000000373 3 9 -0.000000261 0.000001267 0.000000394 4 8 -0.000000252 0.000001300 0.000000565 5 7 0.000000186 -0.000000907 0.000002627 6 7 0.000000097 -0.000000220 -0.000001300 7 7 -0.000000202 0.000000349 0.000003434 8 7 0.000000058 -0.000000858 0.000004719 9 7 -0.000000360 0.000002072 -0.000000726 10 6 -0.000000003 0.000000093 0.000000163 11 6 0.000000133 -0.000000358 -0.000001374 12 6 0.000000181 -0.000001140 0.000001242 13 6 -0.000000083 0.000000377 0.000000271 14 6 -0.000000118 0.000000937 -0.000002419 15 6 0.000000239 -0.000000927 -0.000001509 16 6 0.000000145 -0.000000669 0.000000061 17 6 -0.000000400 0.000001751 0.000000504 18 6 0.000000282 -0.000001064 -0.000001480 19 6 0.000000065 -0.000000392 0.000000015 20 6 -0.000000423 0.000002067 0.000000620 21 6 0.000000163 -0.000001577 0.000003574 22 6 0.000000546 -0.000002458 -0.000001860 23 6 -0.000000196 0.000000992 0.000000330 24 6 0.000000093 -0.000000420 -0.000001352 25 6 -0.000000241 0.000000238 0.000004705 26 6 0.000000279 -0.000001188 -0.000001635 27 6 -0.000000156 0.000001021 -0.000000889 28 6 0.000000162 -0.000000564 -0.000001468 29 6 -0.000000315 0.000001660 -0.000000729 30 6 -0.000000137 0.000000867 -0.000001015 31 6 -0.000000319 0.000001507 -0.000000829 32 1 0.000000277 -0.000001174 -0.000001728 33 1 0.000000222 -0.000001290 0.000001269 34 1 0.000000384 -0.000002175 0.000000936 35 1 -0.000000276 0.000001791 -0.000002130 36 1 -0.000000202 0.000001372 -0.000002389 37 1 -0.000000009 0.000000622 -0.000003540 38 1 -0.000000329 0.000001334 0.000001641 39 1 -0.000000527 0.000002579 0.000000763 40 1 0.000000251 -0.000001235 -0.000000180 41 1 -0.000000640 0.000003131 0.000000879 42 1 0.000000386 -0.000002611 0.000003296 43 1 0.000000718 -0.000003337 -0.000001986 44 1 -0.000000384 0.000001052 0.000005489 45 1 0.000000518 -0.000002296 -0.000001963 46 1 -0.000000287 0.000001617 -0.000000693 47 1 0.000000282 -0.000001168 -0.000001675 48 1 -0.000000530 0.000002765 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005489 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= 6.14D-11 DEPred=-2.26D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00202 0.00279 0.00364 0.00525 Eigenvalues --- 0.00560 0.00986 0.01240 0.01497 0.01519 Eigenvalues --- 0.01819 0.01922 0.01965 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02160 0.02175 0.02190 Eigenvalues --- 0.02195 0.02206 0.02212 0.02228 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02313 0.02476 Eigenvalues --- 0.02520 0.02571 0.02911 0.03877 0.04152 Eigenvalues --- 0.04879 0.04948 0.05525 0.05617 0.05695 Eigenvalues --- 0.05838 0.05893 0.06475 0.06706 0.06997 Eigenvalues --- 0.07397 0.08117 0.08593 0.09348 0.12256 Eigenvalues --- 0.14443 0.14598 0.15786 0.15969 0.15987 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16013 Eigenvalues --- 0.16017 0.16092 0.16116 0.16890 0.17440 Eigenvalues --- 0.17891 0.18884 0.20248 0.21967 0.22257 Eigenvalues --- 0.22758 0.22909 0.23403 0.23856 0.24212 Eigenvalues --- 0.24279 0.24710 0.24856 0.24984 0.25008 Eigenvalues --- 0.25119 0.25747 0.25885 0.26697 0.27530 Eigenvalues --- 0.28386 0.28896 0.29455 0.30390 0.31258 Eigenvalues --- 0.32752 0.33109 0.34047 0.34448 0.34517 Eigenvalues --- 0.34543 0.34576 0.34848 0.35069 0.35239 Eigenvalues --- 0.35402 0.35420 0.35440 0.35476 0.35544 Eigenvalues --- 0.35585 0.35650 0.35773 0.35989 0.36031 Eigenvalues --- 0.36433 0.41199 0.41919 0.42461 0.42750 Eigenvalues --- 0.42950 0.44521 0.45173 0.45692 0.46331 Eigenvalues --- 0.46756 0.47083 0.47594 0.47687 0.47833 Eigenvalues --- 0.48861 0.49103 0.49907 0.50423 0.52460 Eigenvalues --- 0.53452 0.54253 0.56246 0.57107 0.61627 Eigenvalues --- 0.64452 0.66875 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.78335954D-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: 0.69112 0.30888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 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0.00000 -3.13993 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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=-2.327608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704281 2.570923 2 9 0 -3.564820 -1.109977 1.739314 3 9 0 -6.999551 -1.094728 -1.432814 4 8 0 -0.861947 0.278060 -1.256852 5 7 0 -2.124833 2.034349 0.723230 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821422 2.733845 -0.390129 8 7 0 -3.503557 3.733395 0.726712 9 7 0 8.642971 0.946359 -1.673444 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886020 -1.565478 0.263597 12 6 0 -1.425657 0.802115 1.021569 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517111 -0.931027 15 6 0 0.477277 -1.386077 0.874180 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250990 -1.770247 18 6 0 2.648435 -0.970088 1.060241 19 6 0 -5.297761 -1.109806 0.177562 20 6 0 -4.837585 -0.460829 -2.112654 21 6 0 -3.129641 2.640729 1.372352 22 6 0 2.400715 -1.306945 2.367878 23 6 0 -5.712831 -0.887143 -1.126574 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678049 3.740844 -0.344523 26 6 0 5.121890 -0.592251 1.253812 27 6 0 4.010133 -0.145493 -0.841770 28 6 0 6.330834 -0.203722 0.702303 29 6 0 5.214307 0.244681 -1.404724 30 6 0 6.383947 0.218552 -0.633788 31 6 0 7.629337 0.619726 -1.207266 32 1 0 -1.530003 -2.010454 1.028559 33 1 0 -0.367220 1.031183 1.170261 34 1 0 -1.840322 0.404095 1.947701 35 1 0 -0.145412 -2.104236 -1.697321 36 1 0 -1.793420 -2.677839 -1.364705 37 1 0 -0.405318 -3.484083 -0.612451 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797719 0.074424 -2.524081 40 1 0 -5.986096 -1.444428 0.944388 41 1 0 -5.196001 -0.299730 -3.123038 42 1 0 -3.543982 2.261830 2.296354 43 1 0 3.083540 -1.339301 3.204855 44 1 0 -2.698149 4.503505 -1.110948 45 1 0 5.101931 -0.923743 2.286714 46 1 0 3.099310 -0.127519 -1.429608 47 1 0 7.236914 -0.227476 1.298207 48 1 0 5.255663 0.571109 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329912 8.709044 3.119501 4.804410 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145112 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841558 15.776959 9.537486 11.084826 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377394 2.814713 5.019897 15 C 1.747558 4.142855 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650503 21 C 5.946308 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123664 5.183634 6.606413 25 C 7.063501 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547303 7.726289 27 C 4.971126 8.060530 11.066323 4.908039 6.696174 28 C 6.074675 9.991029 13.529663 7.470375 8.746869 29 C 6.288425 9.423012 12.287112 6.078144 7.848189 30 C 6.761767 10.313806 13.471495 7.272876 8.805564 31 C 8.186358 11.703989 14.730736 8.498300 10.043496 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269601 3.890121 7.435275 2.588982 2.072531 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933130 2.526414 5.187009 36 H 4.785421 3.902689 5.441937 3.101067 5.164690 37 H 3.825405 4.598873 7.061581 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417574 6.092136 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683347 44 H 7.998422 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686019 12.661359 7.040528 7.963725 46 H 4.900507 7.444322 10.145072 3.985711 6.049798 47 H 6.774614 10.846698 14.521967 8.507376 9.648252 48 H 7.112147 9.903582 12.408732 6.237569 8.161446 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693247 12.691196 0.000000 10 C 3.226061 2.969901 4.486493 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424067 1.545775 13 C 4.665947 3.410363 4.382625 11.816237 1.533407 14 C 3.019356 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916638 2.574844 17 C 5.491901 3.694711 4.702142 12.207955 2.546485 18 C 1.376248 5.983503 7.751193 6.861505 4.433052 19 C 6.846424 5.213527 5.193970 14.212602 3.864356 20 C 6.826894 4.719139 5.237666 13.560918 3.841579 21 C 6.050145 2.196917 1.323096 12.277709 3.593238 22 C 2.313746 6.462277 7.934663 7.770162 4.805991 23 C 7.388676 5.366281 5.446552 14.482743 4.329510 24 C 2.452232 6.701660 8.602780 5.392137 5.542895 25 C 6.395506 1.322852 1.352428 11.736298 4.116249 26 C 3.741236 7.872422 9.663714 4.830544 6.827988 27 C 2.827724 6.519325 8.600084 4.831874 5.607092 28 C 4.875227 8.733956 10.593240 3.508965 7.927545 29 C 4.212376 7.531721 9.628878 3.510028 6.899301 30 C 5.068370 8.585695 10.581484 2.591095 7.963283 31 C 6.462915 9.718748 11.720773 1.162525 9.281023 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960809 2.729208 4.163567 9.448671 2.159093 34 H 4.056041 3.300537 3.916810 11.104331 2.193421 35 H 2.787444 5.284391 7.157584 9.302815 2.826532 36 H 4.057029 5.498810 6.957191 11.052077 2.764092 37 H 3.253378 6.381019 7.967711 10.130452 3.498705 38 H 3.781095 1.923717 4.052784 9.710376 1.932044 39 H 5.263831 3.546748 4.945091 11.505357 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568758 5.297089 5.826752 13.970369 4.711690 42 H 6.400985 3.226019 2.151955 12.884548 4.001868 43 H 3.357589 7.319363 8.675441 7.741403 5.824767 44 H 7.099274 2.102362 2.149127 11.899188 4.950428 45 H 4.104646 8.275038 9.908429 5.631971 7.117401 46 H 2.446319 5.786322 7.946963 5.651977 4.828370 47 H 5.842011 9.678500 11.461798 3.490787 8.905504 48 H 4.841937 7.678430 9.835772 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443020 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565996 7.039516 5.325344 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698400 8.332608 6.601813 4.727230 27 C 5.216369 5.823900 7.054958 5.366526 4.118811 28 C 7.357298 7.827949 9.436253 7.675437 5.974247 29 C 6.578295 7.091315 8.324558 6.637838 5.503837 30 C 7.539263 8.004416 9.437792 7.695820 6.303773 31 C 8.913465 9.327051 10.736867 9.001211 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084340 3.426255 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979344 45 H 6.352983 6.869395 8.599116 6.910999 4.857616 46 H 4.562622 5.229514 6.210439 4.602979 3.710318 47 H 8.297152 8.727928 10.419697 8.651792 6.871306 48 H 7.041767 7.527638 8.575415 6.965482 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820672 4.493860 4.968099 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318855 7.248288 5.537533 5.044199 26 C 9.122907 9.148626 2.509623 10.487864 10.513872 27 C 8.113220 7.573739 2.480287 9.413067 8.944088 28 C 10.318472 10.142677 3.778293 11.675640 11.520576 29 C 9.433831 8.741767 3.759709 10.716429 10.101458 30 C 10.463310 9.965837 4.270439 11.784954 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546373 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620962 5.466217 5.743501 34 H 2.891718 4.126244 4.777542 4.168834 5.120368 35 H 4.553600 3.838181 4.086077 5.572323 4.988966 36 H 3.356483 2.997682 5.341054 4.137357 3.839467 37 H 4.534307 4.626661 4.294587 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780478 7.093609 4.351201 5.340939 43 H 7.572335 8.327945 2.219235 8.914224 9.580807 44 H 5.757950 4.867453 7.953630 6.318821 5.497746 45 H 9.245021 9.539576 2.743361 10.613046 10.879464 46 H 7.351391 6.614979 2.666938 8.605736 7.973202 47 H 11.249335 11.172312 4.654271 12.615563 12.549182 48 H 9.774625 8.825222 4.627522 11.001995 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816097 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589255 7.943986 0.000000 26 C 8.863067 3.026007 11.097043 1.402629 9.064736 27 C 7.977577 3.773730 9.755367 1.402182 7.751300 28 C 9.901538 4.408750 12.200890 2.424060 9.890168 29 C 9.114530 4.955438 10.989119 2.424701 8.696923 30 C 10.019975 5.215676 12.157197 2.801043 9.726767 31 C 11.246977 6.620589 13.427234 4.229613 10.804070 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816097 6.126254 4.646954 3.869983 34 H 2.644976 4.592450 5.110263 6.042225 4.134002 35 H 6.390868 4.862538 5.727410 4.886717 6.512241 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991044 4.636390 5.931114 5.351707 7.578699 38 H 3.677386 5.656739 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267017 40 H 5.003098 8.507868 2.161972 9.978244 6.284227 41 H 5.755404 9.427340 2.144303 9.832591 5.512392 42 H 1.081213 6.934024 5.131897 8.204519 3.148262 43 H 7.602784 1.080661 9.815389 2.947048 8.461789 44 H 3.134150 8.477144 6.176377 8.508764 1.081417 45 H 9.016668 2.729469 11.340677 2.164275 9.445098 46 H 7.369803 4.037323 8.850010 2.145964 7.037011 47 H 10.756280 5.069346 13.191309 3.407429 10.805213 48 H 9.440290 5.897361 11.142506 3.408302 8.796344 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724757 4.959239 6.826998 6.196981 7.035142 34 H 7.067289 6.504692 8.287837 7.812295 8.621897 35 H 6.224126 4.673028 7.163233 5.859147 7.011346 36 H 7.682956 6.353540 8.740554 7.592824 8.705898 37 H 6.511194 5.540305 7.606910 6.790549 7.733310 38 H 6.937314 5.272639 7.792682 6.348978 7.540686 39 H 8.799836 7.016080 9.685938 8.091632 9.375338 40 H 11.144922 10.237294 12.381628 11.568079 12.580704 41 H 11.211657 9.485825 12.145385 10.565202 11.855808 42 H 9.183137 8.526879 10.302035 9.719799 10.551042 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628697 8.166191 10.342553 8.990597 10.053505 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352655 3.259402 0.000000 34 H 9.983724 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524661 1.776397 37 H 9.041611 2.475765 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309880 4.524475 4.584989 3.530556 40 H 13.938090 4.492687 6.144220 4.648776 6.444189 41 H 13.000188 5.796712 6.597035 6.121140 5.549537 42 H 11.824335 4.890380 3.588090 2.544640 6.823653 43 H 6.630903 5.145045 4.654730 5.372549 5.919678 44 H 11.034037 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837138 5.914374 7.076225 6.693333 46 H 4.596625 5.569431 4.485392 6.007395 3.808845 47 H 2.673788 8.950450 7.708661 9.122332 8.184996 48 H 2.674431 8.045500 6.697125 8.343828 6.072758 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813902 0.000000 39 H 3.150829 4.694772 2.413518 0.000000 40 H 4.942848 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345862 4.639836 43 H 6.815960 5.598575 6.650144 8.331178 9.347677 44 H 7.242557 8.325090 3.665314 4.650119 7.100205 45 H 7.997224 6.729807 7.455343 9.302933 11.181114 46 H 5.517894 4.921045 4.374406 6.001133 9.482337 47 H 9.728428 8.524072 8.818581 10.742201 13.283605 48 H 7.835702 7.199004 6.444913 8.069137 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775711 4.165362 9.283989 0.000000 45 H 11.649130 9.214108 2.256009 10.091599 0.000000 46 H 8.468149 7.982800 4.790294 7.426874 4.295988 47 H 13.195833 11.109485 4.703400 11.264621 2.453586 48 H 10.510198 10.134640 6.341530 8.971577 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335485860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2471 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000606 -0.000002775 -0.000001923 2 9 0.000000409 -0.000001990 -0.000000358 3 9 -0.000000251 0.000001271 0.000000410 4 8 -0.000000303 0.000001289 0.000000566 5 7 0.000000075 -0.000000883 0.000002770 6 7 0.000000109 -0.000000227 -0.000001360 7 7 -0.000000158 0.000000293 0.000003325 8 7 0.000000036 -0.000000946 0.000004808 9 7 -0.000000325 0.000002080 -0.000000738 10 6 -0.000000012 0.000000044 0.000000190 11 6 0.000000075 -0.000000301 -0.000001368 12 6 0.000000171 -0.000001151 0.000001273 13 6 -0.000000086 0.000000390 0.000000218 14 6 -0.000000090 0.000000925 -0.000002432 15 6 0.000000210 -0.000000949 -0.000001452 16 6 0.000000099 -0.000000673 -0.000000012 17 6 -0.000000343 0.000001743 0.000000595 18 6 0.000000205 -0.000001066 -0.000001509 19 6 0.000000135 -0.000000386 0.000000062 20 6 -0.000000433 0.000002068 0.000000627 21 6 0.000000196 -0.000001578 0.000003588 22 6 0.000000559 -0.000002460 -0.000001766 23 6 -0.000000237 0.000000989 0.000000307 24 6 0.000000139 -0.000000407 -0.000001339 25 6 -0.000000226 0.000000305 0.000004693 26 6 0.000000331 -0.000001188 -0.000001594 27 6 -0.000000153 0.000001027 -0.000000956 28 6 0.000000188 -0.000000508 -0.000001539 29 6 -0.000000203 0.000001650 -0.000000705 30 6 -0.000000071 0.000000901 -0.000001055 31 6 -0.000000504 0.000001446 -0.000000749 32 1 0.000000289 -0.000001158 -0.000001740 33 1 0.000000205 -0.000001279 0.000001267 34 1 0.000000407 -0.000002162 0.000000901 35 1 -0.000000284 0.000001786 -0.000002119 36 1 -0.000000191 0.000001378 -0.000002384 37 1 -0.000000013 0.000000620 -0.000003534 38 1 -0.000000307 0.000001365 0.000001616 39 1 -0.000000526 0.000002573 0.000000763 40 1 0.000000235 -0.000001233 -0.000000200 41 1 -0.000000650 0.000003134 0.000000861 42 1 0.000000425 -0.000002590 0.000003233 43 1 0.000000726 -0.000003332 -0.000001978 44 1 -0.000000374 0.000001065 0.000005451 45 1 0.000000501 -0.000002278 -0.000001963 46 1 -0.000000304 0.000001590 -0.000000691 47 1 0.000000253 -0.000001149 -0.000001674 48 1 -0.000000542 0.000002739 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001490 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 0.000000025 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 6.28D-11 DEPred=-2.33D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00208 0.00276 0.00359 0.00536 Eigenvalues --- 0.00567 0.00987 0.01241 0.01511 0.01514 Eigenvalues --- 0.01818 0.01923 0.01960 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02190 Eigenvalues --- 0.02195 0.02206 0.02211 0.02230 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02311 0.02478 Eigenvalues --- 0.02520 0.02589 0.02916 0.03880 0.04287 Eigenvalues --- 0.04892 0.04961 0.05528 0.05620 0.05693 Eigenvalues --- 0.05836 0.05903 0.06544 0.06716 0.07018 Eigenvalues --- 0.07442 0.08159 0.08577 0.09364 0.12349 Eigenvalues --- 0.14663 0.14718 0.15821 0.15968 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16014 Eigenvalues --- 0.16027 0.16101 0.16120 0.17006 0.17418 Eigenvalues --- 0.17915 0.18891 0.20201 0.21970 0.22233 Eigenvalues --- 0.22764 0.22929 0.23435 0.23937 0.24178 Eigenvalues --- 0.24266 0.24714 0.24853 0.24967 0.25007 Eigenvalues --- 0.25150 0.25754 0.25880 0.26710 0.27502 Eigenvalues --- 0.28417 0.28945 0.29456 0.30356 0.31157 Eigenvalues --- 0.32755 0.33093 0.33798 0.34448 0.34505 Eigenvalues --- 0.34521 0.34575 0.34845 0.35053 0.35280 Eigenvalues --- 0.35402 0.35420 0.35445 0.35472 0.35541 Eigenvalues --- 0.35585 0.35651 0.35783 0.35971 0.36036 Eigenvalues --- 0.36331 0.41223 0.41908 0.42457 0.42790 Eigenvalues --- 0.42988 0.44612 0.45139 0.45701 0.46250 Eigenvalues --- 0.46740 0.47007 0.47604 0.47692 0.47846 Eigenvalues --- 0.48853 0.49105 0.49645 0.50402 0.52535 Eigenvalues --- 0.53471 0.54197 0.56375 0.57065 0.61443 Eigenvalues --- 0.64490 0.66888 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.08821458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.50645800D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 -0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13384 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00000 0.00000 2.10651 D14 -2.09126 0.00000 0.00000 0.00000 0.00000 -2.09125 D15 -0.03081 0.00000 0.00000 0.00000 0.00000 -0.03081 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12278 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00000 0.00000 -0.91895 D31 1.24783 0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 -0.00000 0.00000 0.00000 0.00000 -2.98657 D33 -2.98953 0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 -0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 -0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00000 0.00000 1.12604 D55 -0.97612 -0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06837 D58 3.11265 0.00000 0.00000 0.00000 0.00000 3.11265 D59 1.02316 0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 -0.00000 0.00000 0.00000 0.00000 1.92544 D64 -1.24355 -0.00000 0.00000 0.00000 0.00000 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00000 0.00000 -2.17936 D66 0.93484 0.00000 0.00000 0.00000 0.00000 0.93484 D67 -0.11274 -0.00000 0.00000 0.00000 0.00000 -0.11274 D68 3.00145 0.00000 0.00000 0.00000 0.00000 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05330 -0.00000 0.00000 -0.00007 -0.00007 -3.05338 D90 0.08880 -0.00000 0.00000 -0.00007 -0.00007 0.08872 D91 0.09219 -0.00000 0.00000 -0.00008 -0.00008 0.09211 D92 -3.04890 -0.00000 0.00000 -0.00008 -0.00008 -3.04897 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01131 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.118431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704305 2.570909 2 9 0 -3.564818 -1.109986 1.739310 3 9 0 -6.999555 -1.094712 -1.432811 4 8 0 -0.861950 0.278067 -1.256854 5 7 0 -2.124829 2.034344 0.723243 6 7 0 1.547882 -1.024382 0.235675 7 7 0 -1.821423 2.733845 -0.390114 8 7 0 -3.503548 3.733393 0.726744 9 7 0 8.642972 0.946358 -1.673440 10 6 0 -1.552119 -0.212995 -0.137305 11 6 0 -0.886021 -1.565481 0.263583 12 6 0 -1.425653 0.802108 1.021572 13 6 0 -3.028448 -0.454666 -0.474034 14 6 0 -0.803086 -2.517106 -0.931048 15 6 0 0.477277 -1.386087 0.874168 16 6 0 -3.962272 -0.887626 0.467558 17 6 0 -3.505742 -0.250978 -1.770247 18 6 0 2.648433 -0.970093 1.060235 19 6 0 -5.297762 -1.109803 0.177561 20 6 0 -4.837590 -0.460812 -2.112652 21 6 0 -3.129630 2.640722 1.372375 22 6 0 2.400711 -1.306961 2.367869 23 6 0 -5.712834 -0.887131 -1.126573 24 6 0 3.943315 -0.567492 0.493731 25 6 0 -2.678047 3.740847 -0.344496 26 6 0 5.121873 -0.592170 1.253837 27 6 0 4.010148 -0.145573 -0.841796 28 6 0 6.330818 -0.203642 0.702329 29 6 0 5.214323 0.244601 -1.404748 30 6 0 6.383948 0.218552 -0.633787 31 6 0 7.629338 0.619725 -1.207263 32 1 0 -1.530004 -2.010462 1.028541 33 1 0 -0.367215 1.031173 1.170261 34 1 0 -1.840315 0.404081 1.947703 35 1 0 -0.145411 -2.104226 -1.697338 36 1 0 -1.793421 -2.677829 -1.364728 37 1 0 -0.405321 -3.484081 -0.612478 38 1 0 -1.056710 1.232907 -1.319138 39 1 0 -2.797723 0.074440 -2.524080 40 1 0 -5.986096 -1.444428 0.944387 41 1 0 -5.196007 -0.299707 -3.123034 42 1 0 -3.543966 2.261819 2.296377 43 1 0 3.083536 -1.339328 3.204847 44 1 0 -2.698149 4.503512 -1.110917 45 1 0 5.101903 -0.923591 2.286762 46 1 0 3.099336 -0.127660 -1.429653 47 1 0 7.236886 -0.227331 1.298254 48 1 0 5.255691 0.570965 -2.438523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601774 4.267222 6.291715 0.000000 5 N 5.064536 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709046 3.119505 4.804408 7 N 5.922099 4.727463 6.523658 2.775370 1.349415 8 N 7.145110 4.948471 6.340058 4.780375 2.188069 9 N 9.346513 12.841556 15.776962 9.537489 11.084825 10 C 3.853958 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092119 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091205 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017315 4.300357 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744649 3.653369 18 C 2.535651 6.251816 9.965666 4.387436 5.650154 19 C 6.530188 2.332842 2.342995 4.864171 4.500104 20 C 7.395309 4.108404 2.353318 4.133285 4.650503 21 C 5.946305 3.793659 6.066206 4.199686 1.341154 22 C 1.711045 6.001785 10.141757 5.127952 5.860855 23 C 7.489513 3.588442 1.338851 4.990565 4.983033 24 C 3.976364 7.630061 11.123666 5.183637 6.606406 25 C 7.063501 5.353428 6.575903 4.015153 2.087647 26 C 4.700494 8.715642 12.425765 6.547291 7.726240 27 C 4.971127 8.060540 11.066333 4.908062 6.696217 28 C 6.074676 9.991016 13.529659 7.470365 8.746827 29 C 6.288427 9.423020 12.287121 6.078164 7.848227 30 C 6.761768 10.313803 13.471497 7.272880 8.805561 31 C 8.186360 11.703987 14.730739 8.498303 10.043493 32 H 2.768739 2.335919 6.067359 3.302529 4.099693 33 H 3.269604 3.890122 7.435275 2.588981 2.072531 34 H 3.396701 2.304287 6.347599 3.352949 2.058642 35 H 4.379225 4.948879 6.933136 2.526415 5.187009 36 H 4.785420 3.902695 5.441941 3.101064 5.164690 37 H 3.825405 4.598875 7.061583 3.844149 5.932442 38 H 5.198059 4.597157 6.383427 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852157 40 H 6.933464 2.570280 2.607771 5.836893 5.201936 41 H 8.350778 5.192275 2.596473 4.753999 5.447364 42 H 5.850981 3.417576 6.092145 4.873801 2.130833 43 H 2.446575 6.811828 11.101190 6.171677 6.683343 44 H 7.998424 6.355019 7.067236 4.609481 3.128838 45 H 4.431605 8.685995 12.661350 7.040507 7.963644 46 H 4.900508 7.444343 10.145088 3.985757 6.049886 47 H 6.774615 10.846678 14.521960 8.507358 9.648187 48 H 7.112148 9.903598 12.408746 6.237600 8.161513 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956617 2.253000 0.000000 9 N 7.607157 10.693250 12.691194 0.000000 10 C 3.226062 2.969899 4.486494 10.375148 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424064 1.545775 13 C 4.665947 3.410360 4.382627 11.816239 1.533407 14 C 3.019357 5.376068 7.007817 10.088347 2.549511 15 C 1.297959 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293470 4.650959 12.916638 2.574844 17 C 5.491903 3.694708 4.702146 12.207959 2.546485 18 C 1.376248 5.983501 7.751185 6.861506 4.433051 19 C 6.846424 5.213522 5.193972 14.212603 3.864356 20 C 6.826896 4.719135 5.237671 13.560922 3.841579 21 C 6.050141 2.196917 1.323096 12.277704 3.593240 22 C 2.313745 6.462275 7.934654 7.770164 4.805989 23 C 7.388678 5.366276 5.446556 14.482746 4.329510 24 C 2.452232 6.701658 8.602772 5.392137 5.542894 25 C 6.395505 1.322853 1.352428 11.736300 4.116249 26 C 3.741239 7.872376 9.663654 4.830544 6.827973 27 C 2.827720 6.519377 8.600135 4.831874 5.607109 28 C 4.875229 8.733916 10.593186 3.508965 7.927533 29 C 4.212374 7.531768 9.628925 3.510028 6.899315 30 C 5.068370 8.585696 10.581480 2.591095 7.963283 31 C 6.462914 9.718751 11.720770 1.162525 9.281023 32 H 3.327818 4.960439 6.080940 10.933112 2.142563 33 H 2.960803 2.729209 4.163566 9.448667 2.159093 34 H 4.056036 3.300537 3.916810 11.104325 2.193421 35 H 2.787444 5.284390 7.157587 9.302812 2.826533 36 H 4.057029 5.498807 6.957194 11.052074 2.764092 37 H 3.253381 6.381018 7.967713 10.130451 3.498706 38 H 3.781098 1.923716 4.052786 9.710380 1.932044 39 H 5.263834 3.546746 4.945096 11.505362 2.707553 40 H 7.578888 6.048418 5.746324 15.052525 4.727222 41 H 7.568760 5.297085 5.826757 13.970374 4.711690 42 H 6.400979 3.226019 2.151955 12.884539 4.001870 43 H 3.357589 7.319365 8.675435 7.741407 5.824766 44 H 7.099275 2.102362 2.149127 11.899193 4.950428 45 H 4.104653 8.274959 9.908327 5.631969 7.117377 46 H 2.446311 5.786426 7.947066 5.651977 4.828404 47 H 5.842014 9.678435 11.461713 3.490786 8.905484 48 H 4.841933 7.678513 9.835859 3.492843 7.228864 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156646 3.097833 1.395018 3.819916 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443013 5.903104 4.274511 2.218466 19 C 4.436046 4.400112 2.450218 4.838556 5.823458 20 C 4.741485 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605675 6.109153 5.428920 22 C 3.911197 4.571843 6.186970 4.755168 2.436597 23 C 5.068611 5.084091 2.796205 5.176937 6.524522 24 C 4.936744 5.565989 7.039516 5.325347 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142203 26 C 6.166257 6.698362 8.332597 6.601836 4.727233 27 C 5.216366 5.823930 7.054971 5.366503 4.118809 28 C 7.357301 7.827917 9.436244 7.675456 5.974249 29 C 6.578291 7.091341 8.324570 6.637818 5.503835 30 C 7.539263 8.004411 9.437793 7.695820 6.303773 31 C 8.913465 9.327048 10.736868 9.001210 7.714118 32 H 1.094479 2.814514 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119039 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729442 3.778563 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084341 3.426256 5.615290 6.464017 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083813 2.871087 3.914106 6.384889 5.612512 43 H 4.945661 5.448414 7.188403 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979345 45 H 6.352993 6.869332 8.599098 6.911041 4.857622 46 H 4.562615 5.229579 6.210466 4.602929 3.710313 47 H 8.297157 8.727879 10.419682 8.651821 6.871309 48 H 7.041761 7.527684 8.575435 6.965446 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736473 4.287127 6.820663 4.493864 4.968104 22 C 6.653915 7.288710 1.372863 8.006423 8.554768 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262374 9.160181 25 C 4.871492 4.318856 7.248284 5.537532 5.044199 26 C 9.122895 9.148619 2.509624 10.487855 10.513867 27 C 8.113231 7.573753 2.480287 9.413077 8.944099 28 C 10.318462 10.142672 3.778293 11.675632 11.520573 29 C 9.433841 8.741780 3.759709 10.716438 10.101469 30 C 10.463309 9.965840 4.270440 11.784954 11.338937 31 C 11.808579 11.183250 5.698989 13.115598 12.546377 32 H 2.737040 3.851303 4.306125 3.966277 4.817534 33 H 4.135217 4.487856 3.620954 5.466217 5.743500 34 H 2.891719 4.126245 4.777532 4.168835 5.120370 35 H 4.553605 3.838185 4.086078 5.572329 4.988971 36 H 3.356488 2.997682 5.341056 4.137363 3.839469 37 H 4.534309 4.626661 4.294592 5.495211 5.570968 38 H 4.016370 2.898823 4.923690 5.070988 4.218223 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665865 4.780485 7.093597 4.351208 5.340948 43 H 7.572330 8.327944 2.219236 8.914218 9.580805 44 H 5.757947 4.867453 7.953628 6.318818 5.497745 45 H 9.245002 9.539564 2.743363 10.613032 10.879455 46 H 7.351413 6.615004 2.666937 8.605754 7.973223 47 H 11.249319 11.172301 4.654272 12.615550 12.549174 48 H 9.774642 8.825242 4.627522 11.002011 10.151112 21 22 23 24 25 21 C 0.000000 22 C 6.867306 0.000000 23 C 5.036212 8.844038 0.000000 24 C 7.816087 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589254 7.943982 0.000000 26 C 8.863010 3.026007 11.097037 1.402629 9.064682 27 C 7.977620 3.773733 9.755377 1.402182 7.751356 28 C 9.901487 4.408750 12.200885 2.424060 9.890120 29 C 9.114569 4.955441 10.989129 2.424702 8.696975 30 C 10.019968 5.215678 12.157200 2.801044 9.726767 31 C 11.246971 6.620591 13.427236 4.229613 10.804071 32 H 4.930572 4.211797 4.837609 5.685544 6.023354 33 H 3.203504 3.816091 6.126254 4.646945 3.869983 34 H 2.644976 4.592440 5.110265 6.042215 4.134003 35 H 6.390871 4.862539 5.727416 4.886719 6.512243 36 H 6.128962 5.779473 4.315683 6.388861 6.559180 37 H 6.991045 4.636393 5.931116 5.351713 7.578699 38 H 3.677388 5.656741 5.119681 5.614997 3.141404 39 H 4.677427 7.270705 3.372761 7.413559 4.267019 40 H 5.003101 8.507863 2.161972 9.978242 6.284225 41 H 5.755410 9.427339 2.144303 9.832595 5.512393 42 H 1.081213 6.934010 5.131906 8.204506 3.148262 43 H 7.602775 1.080661 9.815386 2.947050 8.461788 44 H 3.134150 8.477141 6.176375 8.508762 1.081417 45 H 9.016572 2.729467 11.340667 2.164276 9.445005 46 H 7.369893 4.037326 8.850028 2.145964 7.037121 47 H 10.756202 5.069345 13.191299 3.407429 10.805135 48 H 9.440362 5.897365 11.142522 3.408302 8.796436 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805129 6.137529 8.072394 7.516126 8.388234 33 H 5.724711 4.959275 6.826959 6.197010 7.035136 34 H 7.067250 6.504716 8.287804 7.812315 8.621891 35 H 6.224149 4.673002 7.163251 5.859125 7.011345 36 H 7.682978 6.353518 8.740572 7.592804 8.705898 37 H 6.511233 5.540269 7.606942 6.790519 7.733312 38 H 6.937290 5.272676 7.792662 6.349010 7.540691 39 H 8.799831 7.016095 9.685934 8.091646 9.375343 40 H 11.144913 10.237302 12.381620 11.568087 12.580704 41 H 11.211654 9.485837 12.145383 10.565214 11.855813 42 H 9.183078 8.526916 10.301983 9.719831 10.551032 43 H 2.918820 4.319604 4.254083 5.319535 5.296680 44 H 9.628643 8.166251 10.342504 8.990654 10.053507 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352650 3.259403 0.000000 34 H 9.983718 2.602147 1.779799 0.000000 35 H 8.252685 3.058808 4.254768 4.738209 0.000000 36 H 9.984340 2.498500 4.713484 4.524662 1.776397 37 H 9.041611 2.475764 4.854599 4.871503 1.774394 38 H 8.708383 4.031755 2.590986 3.460236 3.479937 39 H 10.524018 4.309878 4.524474 4.584990 3.530559 40 H 13.938090 4.492686 6.144221 4.648778 6.444194 41 H 13.000193 5.796710 6.597035 6.121141 5.549542 42 H 11.824326 4.890382 3.588088 2.544640 6.823656 43 H 6.630907 5.145044 4.654728 5.372540 5.919678 44 H 11.034041 6.955120 4.763839 5.186170 7.107922 45 H 4.580170 6.837149 5.914299 7.076162 6.693374 46 H 4.596624 5.569422 4.485469 6.007448 3.808786 47 H 2.673788 8.950456 7.708603 9.122282 8.185024 48 H 2.674431 8.045493 6.697177 8.343867 6.072718 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150826 4.694772 2.413516 0.000000 40 H 4.942855 6.142399 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768305 2.500100 4.298667 42 H 6.392826 7.164349 4.507444 5.345868 4.639843 43 H 6.815960 5.598576 6.650148 8.331179 9.347670 44 H 7.242556 8.325091 3.665314 4.650121 7.100201 45 H 7.997264 6.729875 7.455301 9.302922 11.181099 46 H 5.517849 4.920971 4.374481 6.001160 9.482353 47 H 9.728456 8.524121 8.818547 10.742192 13.283591 48 H 7.835667 7.198950 6.444967 8.069159 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217771 0.000000 43 H 10.472522 7.597194 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649124 9.214010 2.255998 10.091505 0.000000 46 H 8.468168 7.982881 4.790301 7.426990 4.295989 47 H 13.195828 11.109405 4.703398 11.264541 2.453584 48 H 10.510215 10.134704 6.341538 8.971679 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334753693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000524 -0.000002511 -0.000001959 2 9 0.000000419 -0.000001984 -0.000000369 3 9 -0.000000332 0.000001259 0.000000384 4 8 -0.000000155 0.000001243 0.000000529 5 7 -0.000000085 -0.000000738 0.000002678 6 7 0.000000121 -0.000000116 -0.000001301 7 7 0.000000051 0.000000459 0.000003453 8 7 0.000000165 -0.000000817 0.000004922 9 7 -0.000000428 0.000002039 -0.000000699 10 6 -0.000000027 0.000000028 0.000000281 11 6 0.000000148 -0.000000346 -0.000001430 12 6 0.000000215 -0.000001156 0.000001169 13 6 -0.000000126 0.000000374 0.000000157 14 6 -0.000000147 0.000000930 -0.000002444 15 6 0.000000198 -0.000001089 -0.000001379 16 6 0.000000137 -0.000000693 0.000000057 17 6 -0.000000349 0.000001769 0.000000575 18 6 0.000000225 -0.000001013 -0.000001488 19 6 0.000000020 -0.000000383 -0.000000018 20 6 -0.000000505 0.000002038 0.000000632 21 6 0.000000191 -0.000001731 0.000003548 22 6 0.000000626 -0.000002590 -0.000001803 23 6 -0.000000066 0.000001004 0.000000362 24 6 0.000000142 -0.000000416 -0.000001349 25 6 -0.000000369 0.000000017 0.000004549 26 6 0.000000299 -0.000001181 -0.000001625 27 6 -0.000000205 0.000001019 -0.000000888 28 6 0.000000106 -0.000000609 -0.000001397 29 6 -0.000000354 0.000001670 -0.000000746 30 6 -0.000000149 0.000000861 -0.000001017 31 6 -0.000000138 0.000001581 -0.000000912 32 1 0.000000291 -0.000001181 -0.000001728 33 1 0.000000208 -0.000001272 0.000001289 34 1 0.000000376 -0.000002163 0.000000914 35 1 -0.000000289 0.000001784 -0.000002121 36 1 -0.000000197 0.000001370 -0.000002396 37 1 -0.000000012 0.000000619 -0.000003543 38 1 -0.000000321 0.000001392 0.000001655 39 1 -0.000000547 0.000002564 0.000000777 40 1 0.000000262 -0.000001238 -0.000000179 41 1 -0.000000639 0.000003134 0.000000867 42 1 0.000000373 -0.000002564 0.000003272 43 1 0.000000735 -0.000003364 -0.000002004 44 1 -0.000000379 0.000001073 0.000005467 45 1 0.000000510 -0.000002308 -0.000001960 46 1 -0.000000282 0.000001637 -0.000000701 47 1 0.000000300 -0.000001178 -0.000001661 48 1 -0.000000539 0.000002777 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -3.46D-11 DEPred=-1.12D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00197 0.00276 0.00364 0.00534 Eigenvalues --- 0.00564 0.00987 0.01246 0.01500 0.01519 Eigenvalues --- 0.01818 0.01921 0.01966 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02162 0.02176 0.02190 Eigenvalues --- 0.02195 0.02207 0.02212 0.02229 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02311 0.02482 Eigenvalues --- 0.02521 0.02584 0.02914 0.03883 0.04412 Eigenvalues --- 0.04894 0.04953 0.05528 0.05618 0.05695 Eigenvalues --- 0.05850 0.05894 0.06554 0.06710 0.07034 Eigenvalues --- 0.07434 0.08149 0.08593 0.09372 0.12374 Eigenvalues --- 0.14591 0.14967 0.15810 0.15969 0.15996 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16015 Eigenvalues --- 0.16026 0.16099 0.16124 0.16984 0.17516 Eigenvalues --- 0.17900 0.18886 0.20343 0.21964 0.22246 Eigenvalues --- 0.22763 0.22928 0.23426 0.23896 0.24182 Eigenvalues --- 0.24276 0.24713 0.24856 0.24984 0.25007 Eigenvalues --- 0.25185 0.25781 0.25889 0.26737 0.27514 Eigenvalues --- 0.28410 0.28912 0.29472 0.30473 0.31226 Eigenvalues --- 0.32754 0.33098 0.34012 0.34448 0.34514 Eigenvalues --- 0.34547 0.34582 0.34846 0.35070 0.35269 Eigenvalues --- 0.35403 0.35420 0.35445 0.35477 0.35548 Eigenvalues --- 0.35592 0.35651 0.35780 0.35982 0.36041 Eigenvalues --- 0.36403 0.41256 0.41957 0.42459 0.42774 Eigenvalues --- 0.43026 0.44511 0.45165 0.45697 0.46324 Eigenvalues --- 0.46750 0.47051 0.47600 0.47690 0.47857 Eigenvalues --- 0.48858 0.49103 0.49834 0.50425 0.52501 Eigenvalues --- 0.53478 0.54241 0.56395 0.57084 0.61559 Eigenvalues --- 0.64420 0.66876 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.61458649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40601 0.59399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89668 0.00000 -0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 0.00000 1.98250 A37 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A38 2.19076 -0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 0.00000 -0.00000 2.13388 A43 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 -0.00000 -0.00000 1.92724 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0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 0.00000 0.00000 -0.72663 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-3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.684935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704295 2.570916 2 9 0 -3.564818 -1.109980 1.739313 3 9 0 -6.999554 -1.094719 -1.432809 4 8 0 -0.861948 0.278060 -1.256855 5 7 0 -2.124829 2.034347 0.723233 6 7 0 1.547882 -1.024380 0.235680 7 7 0 -1.821420 2.733844 -0.390126 8 7 0 -3.503549 3.733395 0.726723 9 7 0 8.642970 0.946365 -1.673439 10 6 0 -1.552119 -0.212996 -0.137304 11 6 0 -0.886021 -1.565480 0.263590 12 6 0 -1.425654 0.802112 1.021568 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803086 -2.517111 -0.931036 15 6 0 0.477277 -1.386083 0.874174 16 6 0 -3.962272 -0.887625 0.467560 17 6 0 -3.505742 -0.250986 -1.770246 18 6 0 2.648434 -0.970091 1.060239 19 6 0 -5.297762 -1.109803 0.177564 20 6 0 -4.837589 -0.460822 -2.112652 21 6 0 -3.129633 2.640727 1.372360 22 6 0 2.400713 -1.306956 2.367873 23 6 0 -5.712833 -0.887137 -1.126571 24 6 0 3.943316 -0.567492 0.493733 25 6 0 -2.678046 3.740845 -0.344515 26 6 0 5.121882 -0.592219 1.253822 27 6 0 4.010138 -0.145523 -0.841779 28 6 0 6.330827 -0.203689 0.702315 29 6 0 5.214312 0.244653 -1.404732 30 6 0 6.383946 0.218555 -0.633786 31 6 0 7.629336 0.619730 -1.207262 32 1 0 -1.530004 -2.010458 1.028551 33 1 0 -0.367216 1.031178 1.170258 34 1 0 -1.840317 0.404090 1.947700 35 1 0 -0.145412 -2.104234 -1.697328 36 1 0 -1.793422 -2.677836 -1.364715 37 1 0 -0.405321 -3.484084 -0.612462 38 1 0 -1.056708 1.232901 -1.319142 39 1 0 -2.797722 0.074429 -2.524081 40 1 0 -5.986096 -1.444425 0.944391 41 1 0 -5.196006 -0.299721 -3.123034 42 1 0 -3.543971 2.261828 2.296362 43 1 0 3.083538 -1.339318 3.204851 44 1 0 -2.698146 4.503506 -1.110939 45 1 0 5.101920 -0.923684 2.286733 46 1 0 3.099320 -0.127573 -1.429625 47 1 0 7.236902 -0.227417 1.298227 48 1 0 5.255673 0.571057 -2.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064539 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922099 4.727465 6.523661 2.775370 1.349415 8 N 7.145112 4.948472 6.340057 4.780374 2.188069 9 N 9.346512 12.841555 15.776961 9.537486 11.084820 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091203 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387436 5.650156 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793659 6.066203 4.199686 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183635 6.606407 25 C 7.063503 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715649 12.425768 6.547298 7.726267 27 C 4.971126 8.060532 11.066328 4.908048 6.696187 28 C 6.074675 9.991022 13.529662 7.470371 8.746848 29 C 6.288426 9.423013 12.287117 6.078151 7.848199 30 C 6.761767 10.313802 13.471496 7.272877 8.805558 31 C 8.186359 11.703986 14.730738 8.498300 10.043490 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269605 3.890121 7.435274 2.588982 2.072531 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526414 5.187009 36 H 4.785420 3.902693 5.441940 3.101064 5.164690 37 H 3.825404 4.598874 7.061582 3.844149 5.932442 38 H 5.198058 4.597158 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322616 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417576 6.092141 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683347 44 H 7.998425 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686007 12.661355 7.040521 7.963691 46 H 4.900507 7.444328 10.145079 3.985728 6.049828 47 H 6.774614 10.846687 14.521965 8.507369 9.648223 48 H 7.112147 9.903586 12.408739 6.237580 8.161467 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253000 0.000000 9 N 7.607158 10.693243 12.691187 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424061 1.545775 13 C 4.665947 3.410361 4.382626 11.816237 1.533407 14 C 3.019358 5.376068 7.007816 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293473 4.650959 12.916637 2.574844 17 C 5.491902 3.694710 4.702144 12.207957 2.546485 18 C 1.376248 5.983501 7.751188 6.861506 4.433052 19 C 6.846423 5.213525 5.193972 14.212602 3.864356 20 C 6.826896 4.719137 5.237669 13.560920 3.841579 21 C 6.050140 2.196917 1.323096 12.277700 3.593239 22 C 2.313746 6.462278 7.934660 7.770162 4.805990 23 C 7.388677 5.366279 5.446554 14.482744 4.329510 24 C 2.452232 6.701657 8.602773 5.392137 5.542894 25 C 6.395503 1.322852 1.352428 11.736292 4.116249 26 C 3.741237 7.872402 9.663687 4.830544 6.827982 27 C 2.827722 6.519342 8.600098 4.831874 5.607097 28 C 4.875227 8.733937 10.593214 3.508965 7.927539 29 C 4.212375 7.531735 9.628890 3.510028 6.899305 30 C 5.068370 8.585691 10.581477 2.591095 7.963282 31 C 6.462915 9.718744 11.720765 1.162525 9.281022 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960804 2.729208 4.163566 9.448664 2.159093 34 H 4.056037 3.300537 3.916810 11.104324 2.193421 35 H 2.787445 5.284390 7.157585 9.302816 2.826532 36 H 4.057030 5.498808 6.957193 11.052077 2.764092 37 H 3.253381 6.381018 7.967712 10.130455 3.498705 38 H 3.781095 1.923716 4.052785 9.710375 1.932044 39 H 5.263833 3.546747 4.945093 11.505360 2.707553 40 H 7.578887 6.048420 5.746324 15.052524 4.727222 41 H 7.568760 5.297087 5.826755 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884537 4.001869 43 H 3.357589 7.319366 8.675440 7.741404 5.824768 44 H 7.099272 2.102362 2.149127 11.899184 4.950428 45 H 4.104649 8.275006 9.908386 5.631970 7.117392 46 H 2.446316 5.786359 7.946998 5.651977 4.828382 47 H 5.842012 9.678471 11.461760 3.490787 8.905495 48 H 4.841935 7.678457 9.835799 3.492842 7.228848 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698382 8.332604 6.601823 4.727231 27 C 5.216368 5.823908 7.054963 5.366519 4.118810 28 C 7.357299 7.827934 9.436249 7.675446 5.974248 29 C 6.578294 7.091321 8.324563 6.637832 5.503836 30 C 7.539264 8.004410 9.437792 7.695821 6.303773 31 C 8.913465 9.327046 10.736867 9.001212 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083813 2.871087 3.914104 6.384889 5.612513 43 H 4.945661 5.448418 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869369 8.599109 6.911016 4.857618 46 H 4.562620 5.229536 6.210449 4.602962 3.710316 47 H 8.297154 8.727906 10.419691 8.651805 6.871307 48 H 7.041765 7.527652 8.575422 6.965470 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287125 6.820666 4.493862 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262374 9.160180 25 C 4.871493 4.318855 7.248285 5.537533 5.044199 26 C 9.122901 9.148624 2.509623 10.487860 10.513871 27 C 8.113224 7.573745 2.480287 9.413071 8.944093 28 C 10.318467 10.142676 3.778293 11.675636 11.520576 29 C 9.433834 8.741773 3.759709 10.716432 10.101464 30 C 10.463309 9.965839 4.270439 11.784954 11.338936 31 C 11.808578 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620957 5.466217 5.743501 34 H 2.891718 4.126244 4.777536 4.168834 5.120369 35 H 4.553603 3.838185 4.086077 5.572327 4.988970 36 H 3.356486 2.997682 5.341055 4.137361 3.839468 37 H 4.534307 4.626661 4.294590 5.495210 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780482 7.093602 4.351205 5.340944 43 H 7.572333 8.327945 2.219235 8.914221 9.580806 44 H 5.757949 4.867453 7.953628 6.318820 5.497745 45 H 9.245012 9.539572 2.743362 10.613039 10.879461 46 H 7.351399 6.614990 2.666938 8.605743 7.973212 47 H 11.249328 11.172308 4.654271 12.615557 12.549180 48 H 9.774631 8.825230 4.627522 11.002001 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816089 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943982 0.000000 26 C 8.863041 3.026007 11.097041 1.402629 9.064712 27 C 7.977589 3.773731 9.755371 1.402182 7.751318 28 C 9.901513 4.408750 12.200888 2.424060 9.890146 29 C 9.114539 4.955439 10.989123 2.424701 8.696938 30 C 10.019966 5.215677 12.157198 2.801044 9.726762 31 C 11.246968 6.620590 13.427235 4.229613 10.804064 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816095 6.126254 4.646947 3.869983 34 H 2.644976 4.592446 5.110263 6.042218 4.134002 35 H 6.390870 4.862538 5.727414 4.886718 6.512242 36 H 6.128961 5.779472 4.315681 6.388860 6.559180 37 H 6.991045 4.636391 5.931115 5.351712 7.578699 38 H 3.677387 5.656741 5.119683 5.614995 3.141403 39 H 4.677424 7.270706 3.372761 7.413559 4.267017 40 H 5.003100 8.507865 2.161972 9.978242 6.284226 41 H 5.755407 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934018 5.131902 8.204510 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461791 44 H 3.134150 8.477144 6.176376 8.508760 1.081417 45 H 9.016627 2.729468 11.340673 2.164275 9.445060 46 H 7.369834 4.037324 8.850018 2.145964 7.037050 47 H 10.756244 5.069345 13.191305 3.407429 10.805179 48 H 9.440312 5.897363 11.142513 3.408302 8.796374 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516129 8.388234 33 H 5.724736 4.959249 6.826979 6.196987 7.035135 34 H 7.067271 6.504698 8.287821 7.812299 8.621891 35 H 6.224136 4.673019 7.163241 5.859140 7.011347 36 H 7.682966 6.353533 8.740562 7.592817 8.705900 37 H 6.511212 5.540294 7.606926 6.790541 7.733314 38 H 6.937304 5.272652 7.792673 6.348989 7.540686 39 H 8.799836 7.016087 9.685937 8.091639 9.375342 40 H 11.144917 10.237297 12.381624 11.568081 12.580703 41 H 11.211657 9.485831 12.145386 10.565209 11.855812 42 H 9.183109 8.526889 10.302009 9.719805 10.551032 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628674 8.166210 10.342530 8.990614 10.053501 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352649 3.259403 0.000000 34 H 9.983718 2.602147 1.779798 0.000000 35 H 8.252688 3.058808 4.254769 4.738209 0.000000 36 H 9.984343 2.498500 4.713485 4.524662 1.776397 37 H 9.041615 2.475764 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479937 39 H 10.524016 4.309879 4.524475 4.584989 3.530559 40 H 13.938089 4.492686 6.144220 4.648776 6.444193 41 H 13.000192 5.796711 6.597035 6.121140 5.549542 42 H 11.824325 4.890382 3.588089 2.544640 6.823655 43 H 6.630904 5.145045 4.654731 5.372546 5.919677 44 H 11.034033 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914343 7.076198 6.693350 46 H 4.596624 5.569428 4.485417 6.007412 3.808824 47 H 2.673788 8.950452 7.708635 9.122309 8.185008 48 H 2.674431 8.045497 6.697140 8.343839 6.072744 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694772 2.413517 0.000000 40 H 4.942852 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392824 7.164349 4.507443 5.345865 4.639840 43 H 6.815959 5.598575 6.650148 8.331180 9.347673 44 H 7.242555 8.325090 3.665314 4.650119 7.100203 45 H 7.997240 6.729835 7.455326 9.302930 11.181106 46 H 5.517878 4.921019 4.374433 6.001145 9.482343 47 H 9.728441 8.524094 8.818567 10.742199 13.283598 48 H 7.835690 7.198987 6.444931 8.069147 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597202 0.000000 44 H 5.775710 4.165362 9.283992 0.000000 45 H 11.649128 9.214066 2.256004 10.091561 0.000000 46 H 8.468158 7.982827 4.790297 7.426915 4.295989 47 H 13.195832 11.109448 4.703399 11.264586 2.453585 48 H 10.510207 10.134658 6.341533 8.971610 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335787652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3385 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000584 -0.000002762 -0.000001796 2 9 0.000000406 -0.000002003 -0.000000338 3 9 -0.000000253 0.000001268 0.000000397 4 8 -0.000000249 0.000001266 0.000000579 5 7 0.000000003 -0.000000953 0.000002906 6 7 0.000000116 -0.000000222 -0.000001283 7 7 -0.000000038 0.000000408 0.000003160 8 7 0.000000155 -0.000001114 0.000004832 9 7 -0.000000472 0.000002026 -0.000000675 10 6 -0.000000018 0.000000063 0.000000120 11 6 0.000000071 -0.000000347 -0.000001419 12 6 0.000000231 -0.000001258 0.000001220 13 6 -0.000000074 0.000000393 0.000000289 14 6 -0.000000106 0.000000951 -0.000002431 15 6 0.000000363 -0.000000892 -0.000001552 16 6 0.000000111 -0.000000656 -0.000000011 17 6 -0.000000366 0.000001752 0.000000542 18 6 0.000000125 -0.000001073 -0.000001604 19 6 0.000000092 -0.000000393 0.000000034 20 6 -0.000000432 0.000002070 0.000000608 21 6 0.000000039 -0.000001360 0.000003535 22 6 0.000000569 -0.000002456 -0.000001790 23 6 -0.000000229 0.000000979 0.000000350 24 6 0.000000156 -0.000000419 -0.000001288 25 6 -0.000000342 0.000000342 0.000004758 26 6 0.000000246 -0.000001181 -0.000001603 27 6 -0.000000220 0.000000987 -0.000000897 28 6 0.000000121 -0.000000585 -0.000001328 29 6 -0.000000384 0.000001641 -0.000000817 30 6 -0.000000232 0.000000841 -0.000000980 31 6 0.000000039 0.000001629 -0.000000994 32 1 0.000000275 -0.000001178 -0.000001710 33 1 0.000000251 -0.000001267 0.000001272 34 1 0.000000380 -0.000002167 0.000000934 35 1 -0.000000289 0.000001784 -0.000002110 36 1 -0.000000194 0.000001374 -0.000002383 37 1 -0.000000010 0.000000622 -0.000003535 38 1 -0.000000332 0.000001363 0.000001645 39 1 -0.000000526 0.000002582 0.000000758 40 1 0.000000250 -0.000001236 -0.000000191 41 1 -0.000000644 0.000003135 0.000000866 42 1 0.000000445 -0.000002601 0.000003208 43 1 0.000000715 -0.000003337 -0.000001980 44 1 -0.000000362 0.000001042 0.000005470 45 1 0.000000516 -0.000002262 -0.000001976 46 1 -0.000000286 0.000001592 -0.000000698 47 1 0.000000314 -0.000001138 -0.000001660 48 1 -0.000000515 0.000002750 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001490 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 0.000000043 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 2.73D-11 DEPred=-1.68D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00073 0.00177 0.00279 0.00363 0.00537 Eigenvalues --- 0.00561 0.00988 0.01244 0.01513 0.01515 Eigenvalues --- 0.01818 0.01928 0.01971 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02212 0.02233 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02313 0.02481 Eigenvalues --- 0.02521 0.02588 0.02915 0.03887 0.04330 Eigenvalues --- 0.04899 0.04968 0.05532 0.05620 0.05694 Eigenvalues --- 0.05849 0.05918 0.06523 0.06709 0.07026 Eigenvalues --- 0.07473 0.08164 0.08598 0.09363 0.12370 Eigenvalues --- 0.14571 0.14894 0.15798 0.15969 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16014 Eigenvalues --- 0.16028 0.16097 0.16119 0.16987 0.17488 Eigenvalues --- 0.17928 0.18892 0.20227 0.21972 0.22247 Eigenvalues --- 0.22760 0.22975 0.23415 0.23964 0.24221 Eigenvalues --- 0.24278 0.24719 0.24865 0.24965 0.25009 Eigenvalues --- 0.25135 0.25762 0.25888 0.26715 0.27497 Eigenvalues --- 0.28419 0.28913 0.29475 0.30461 0.31278 Eigenvalues --- 0.32873 0.33092 0.33979 0.34449 0.34516 Eigenvalues --- 0.34538 0.34592 0.34858 0.35090 0.35297 Eigenvalues --- 0.35403 0.35421 0.35446 0.35478 0.35545 Eigenvalues --- 0.35591 0.35655 0.35779 0.35986 0.36041 Eigenvalues --- 0.36405 0.41245 0.41991 0.42458 0.42792 Eigenvalues --- 0.42990 0.44635 0.45199 0.45697 0.46356 Eigenvalues --- 0.46755 0.47108 0.47598 0.47689 0.47861 Eigenvalues --- 0.48892 0.49116 0.49967 0.50307 0.52594 Eigenvalues --- 0.53499 0.54353 0.56378 0.57094 0.61630 Eigenvalues --- 0.64457 0.66881 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.79853646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45214 0.54786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.185823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704280 2.570917 2 9 0 -3.564820 -1.109990 1.739308 3 9 0 -6.999550 -1.094723 -1.432821 4 8 0 -0.861948 0.278073 -1.256848 5 7 0 -2.124839 2.034346 0.723245 6 7 0 1.547885 -1.024377 0.235678 7 7 0 -1.821429 2.733850 -0.390109 8 7 0 -3.503567 3.733388 0.726737 9 7 0 8.642979 0.946336 -1.673450 10 6 0 -1.552120 -0.212991 -0.137300 11 6 0 -0.886019 -1.565475 0.263589 12 6 0 -1.425660 0.802112 1.021576 13 6 0 -3.028447 -0.454666 -0.474034 14 6 0 -0.803082 -2.517101 -0.931040 15 6 0 0.477279 -1.386076 0.874173 16 6 0 -3.962272 -0.887630 0.467555 17 6 0 -3.505739 -0.250978 -1.770247 18 6 0 2.648436 -0.970085 1.060238 19 6 0 -5.297761 -1.109810 0.177555 20 6 0 -4.837585 -0.460816 -2.112656 21 6 0 -3.129649 2.640719 1.372370 22 6 0 2.400714 -1.306943 2.367874 23 6 0 -5.712830 -0.887139 -1.126579 24 6 0 3.943319 -0.567491 0.493730 25 6 0 -2.678059 3.740847 -0.344497 26 6 0 5.121881 -0.592194 1.253828 27 6 0 4.010147 -0.145553 -0.841791 28 6 0 6.330827 -0.203672 0.702318 29 6 0 5.214323 0.244615 -1.404746 30 6 0 6.383953 0.218541 -0.633792 31 6 0 7.629344 0.619708 -1.207271 32 1 0 -1.530001 -2.010457 1.028548 33 1 0 -0.367224 1.031182 1.170270 34 1 0 -1.840324 0.404085 1.947706 35 1 0 -0.145409 -2.104220 -1.697332 36 1 0 -1.793417 -2.677828 -1.364719 37 1 0 -0.405313 -3.484074 -0.612470 38 1 0 -1.056710 1.232913 -1.319131 39 1 0 -2.797719 0.074443 -2.524078 40 1 0 -5.986095 -1.444439 0.944379 41 1 0 -5.196001 -0.299711 -3.123039 42 1 0 -3.543990 2.261813 2.296369 43 1 0 3.083538 -1.339304 3.204852 44 1 0 -2.698159 4.503513 -1.110917 45 1 0 5.101914 -0.923633 2.286747 46 1 0 3.099332 -0.127622 -1.429642 47 1 0 7.236899 -0.227381 1.298237 48 1 0 5.255688 0.570994 -2.438515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064529 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329914 8.709046 3.119504 4.804416 7 N 5.922089 4.727467 6.523662 2.775371 1.349415 8 N 7.145103 4.948471 6.340051 4.780373 2.188069 9 N 9.346513 12.841564 15.776962 9.537493 11.084846 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662112 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300359 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650162 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133287 4.650502 21 C 5.946300 3.793657 6.066198 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127948 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123666 5.183637 6.606419 25 C 7.063493 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715652 12.425768 6.547295 7.726266 27 C 4.971127 8.060542 11.066330 4.908059 6.696220 28 C 6.074675 9.991026 13.529661 7.470370 8.746854 29 C 6.288427 9.423024 12.287119 6.078163 7.848234 30 C 6.761768 10.313810 13.471498 7.272882 8.805580 31 C 8.186359 11.703995 14.730739 8.498307 10.043514 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269594 3.890122 7.435274 2.588981 2.072530 34 H 3.396697 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948875 6.933130 2.526415 5.187009 36 H 4.785423 3.902688 5.441937 3.101068 5.164690 37 H 3.825411 4.598872 7.061581 3.844150 5.932442 38 H 5.198049 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447362 42 H 5.850979 3.417573 6.092133 4.873799 2.130833 43 H 2.446576 6.811834 11.101193 6.171672 6.683344 44 H 7.998415 6.355021 7.067237 4.609481 3.128838 45 H 4.431604 8.686006 12.661354 7.040512 7.963676 46 H 4.900508 7.444342 10.145083 3.985748 6.049876 47 H 6.774614 10.846690 14.521964 8.507365 9.648221 48 H 7.112148 9.903599 12.408742 6.237596 8.161514 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607158 10.693269 12.691223 0.000000 10 C 3.226064 2.969901 4.486492 10.375155 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424081 1.545775 13 C 4.665949 3.410363 4.382623 11.816243 1.533407 14 C 3.019354 5.376070 7.007814 10.088342 2.549511 15 C 1.297959 4.884287 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650956 12.916644 2.574844 17 C 5.491903 3.694711 4.702139 12.207960 2.546485 18 C 1.376248 5.983505 7.751195 6.861506 4.433053 19 C 6.846425 5.213526 5.193968 14.212607 3.864356 20 C 6.826896 4.719138 5.237663 13.560922 3.841579 21 C 6.050150 2.196917 1.323096 12.277733 3.593238 22 C 2.313746 6.462273 7.934658 7.770163 4.805989 23 C 7.388678 5.366280 5.446549 14.482747 4.329510 24 C 2.452232 6.701667 8.602788 5.392138 5.542898 25 C 6.395512 1.322853 1.352428 11.736324 4.116249 26 C 3.741238 7.872398 9.663687 4.830544 6.827981 27 C 2.827722 6.519376 8.600138 4.831874 5.607109 28 C 4.875228 8.733940 10.593222 3.508965 7.927541 29 C 4.212375 7.531771 9.628934 3.510028 6.899317 30 C 5.068370 8.585712 10.581505 2.591095 7.963289 31 C 6.462915 9.718768 11.720798 1.162525 9.281029 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960815 2.729208 4.163567 9.448687 2.159093 34 H 4.056045 3.300537 3.916810 11.104344 2.193421 35 H 2.787442 5.284392 7.157584 9.302808 2.826532 36 H 4.057027 5.498810 6.957191 11.052070 2.764092 37 H 3.253374 6.381020 7.967711 10.130440 3.498705 38 H 3.781099 1.923717 4.052784 9.710388 1.932044 39 H 5.263833 3.546747 4.945089 11.505362 2.707553 40 H 7.578889 6.048422 5.746321 15.052530 4.727222 41 H 7.568759 5.297088 5.826749 13.970373 4.711690 42 H 6.400990 3.226019 2.151955 12.884570 4.001867 43 H 3.357589 7.319360 8.675437 7.741406 5.824765 44 H 7.099280 2.102362 2.149127 11.899217 4.950428 45 H 4.104651 8.274987 9.908369 5.631970 7.117386 46 H 2.446314 5.786410 7.947053 5.651977 4.828400 47 H 5.842013 9.678466 11.461758 3.490787 8.905494 48 H 4.841934 7.678509 9.835858 3.492843 7.228864 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531227 3.605670 6.109150 5.428923 22 C 3.911198 4.571845 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566001 7.039518 5.325342 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142203 26 C 6.166256 6.698383 8.332603 6.601826 4.727232 27 C 5.216367 5.823934 7.054970 5.366505 4.118809 28 C 7.357300 7.827938 9.436250 7.675446 5.974248 29 C 6.578293 7.091348 8.324571 6.637818 5.503836 30 C 7.539263 8.004427 9.437796 7.695814 6.303773 31 C 8.913465 9.327065 10.736872 9.001205 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539688 1.090966 2.741553 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084340 3.426255 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612515 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352989 6.869358 8.599105 6.911026 4.857620 46 H 4.562618 5.229573 6.210461 4.602940 3.710315 47 H 8.297155 8.727905 10.419689 8.651808 6.871308 48 H 7.041763 7.527686 8.575433 6.965451 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811948 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287120 6.820674 4.493858 4.968096 22 C 6.653918 7.288710 1.372863 8.006427 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791934 1.469603 9.262377 9.160181 25 C 4.871492 4.318853 7.248290 5.537532 5.044197 26 C 9.122902 9.148622 2.509623 10.487861 10.513869 27 C 8.113232 7.573750 2.480287 9.413076 8.944096 28 C 10.318469 10.142675 3.778293 11.675638 11.520575 29 C 9.433842 8.741778 3.759709 10.716438 10.101467 30 C 10.463314 9.965841 4.270440 11.784958 11.338937 31 C 11.808585 11.183251 5.698990 13.115602 12.546377 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743500 34 H 2.891719 4.126244 4.777543 4.168834 5.120368 35 H 4.553599 3.838181 4.086077 5.572323 4.988966 36 H 3.356482 2.997683 5.341054 4.137356 3.839468 37 H 4.534306 4.626662 4.294587 5.495208 5.570968 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665857 4.780476 7.093611 4.351198 5.340937 43 H 7.572334 8.327943 2.219236 8.914223 9.580806 44 H 5.757949 4.867452 7.953632 6.318820 5.497744 45 H 9.245011 9.539568 2.743362 10.613039 10.879458 46 H 7.351410 6.614998 2.666938 8.605751 7.973217 47 H 11.249328 11.172306 4.654271 12.615558 12.549177 48 H 9.774641 8.825238 4.627522 11.002009 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036204 8.844040 0.000000 24 C 7.816105 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589253 7.943994 0.000000 26 C 8.863043 3.026007 11.097040 1.402629 9.064709 27 C 7.977625 3.773732 9.755375 1.402182 7.751355 28 C 9.901522 4.408750 12.200888 2.424060 9.890150 29 C 9.114579 4.955440 10.989127 2.424702 8.696980 30 C 10.019992 5.215677 12.157201 2.801044 9.726787 31 C 11.246998 6.620590 13.427238 4.229613 10.804094 32 H 4.930570 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646960 3.869982 34 H 2.644976 4.592446 5.110264 6.042229 4.134002 35 H 6.390868 4.862540 5.727410 4.886715 6.512241 36 H 6.128957 5.779473 4.315678 6.388857 6.559180 37 H 6.991043 4.636393 5.931114 5.351704 7.578699 38 H 3.677386 5.656735 5.119683 5.614999 3.141404 39 H 4.677420 7.270704 3.372761 7.413558 4.267015 40 H 5.003096 8.507868 2.161972 9.978246 6.284226 41 H 5.755401 9.427339 2.144303 9.832593 5.512390 42 H 1.081213 6.934020 5.131894 8.204526 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461786 44 H 3.134150 8.477139 6.176376 8.508772 1.081417 45 H 9.016613 2.729467 11.340671 2.164276 9.445041 46 H 7.369884 4.037326 8.850024 2.145964 7.037105 47 H 10.756245 5.069345 13.191304 3.407429 10.805174 48 H 9.440364 5.897364 11.142519 3.408302 8.796432 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724736 4.959281 6.826985 6.197020 7.035155 34 H 7.067273 6.504722 8.287827 7.812324 8.621908 35 H 6.224140 4.673005 7.163242 5.859126 7.011341 36 H 7.682968 6.353521 8.740563 7.592805 8.705894 37 H 6.511214 5.540271 7.606924 6.790518 7.733301 38 H 6.937299 5.272672 7.792672 6.349009 7.540696 39 H 8.799832 7.016091 9.685935 8.091643 9.375343 40 H 11.144919 10.237303 12.381626 11.568088 12.580708 41 H 11.211654 9.485832 12.145383 10.565210 11.855811 42 H 9.183113 8.526925 10.302020 9.719844 10.551059 43 H 2.918820 4.319602 4.254083 5.319533 5.296679 44 H 9.628669 8.166249 10.342533 8.990657 10.053526 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352671 3.259402 0.000000 34 H 9.983736 2.602146 1.779799 0.000000 35 H 8.252680 3.058808 4.254772 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524660 1.776397 37 H 9.041600 2.475765 4.854601 4.871503 1.774394 38 H 8.708391 4.031755 2.590985 3.460236 3.479937 39 H 10.524018 4.309881 4.524474 4.584989 3.530556 40 H 13.938095 4.492687 6.144220 4.648776 6.444188 41 H 13.000191 5.796713 6.597034 6.121139 5.549537 42 H 11.824356 4.890379 3.588091 2.544640 6.823653 43 H 6.630905 5.145045 4.654727 5.372545 5.919680 44 H 11.034063 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914329 7.076189 6.693361 46 H 4.596625 5.569425 4.485463 6.007446 3.808799 47 H 2.673788 8.950453 7.708634 9.122310 8.185013 48 H 2.674431 8.045495 6.697181 8.343871 6.072724 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942847 6.142395 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639833 43 H 6.815961 5.598577 6.650141 8.331177 9.347676 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997249 6.729849 7.455313 9.302925 11.181106 46 H 5.517859 4.920984 4.374466 6.001153 9.482351 47 H 9.728444 8.524098 8.818561 10.742195 13.283599 48 H 7.835672 7.198955 6.444961 8.069154 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597204 0.000000 44 H 5.775708 4.165362 9.283986 0.000000 45 H 11.649125 9.214055 2.256001 10.091540 0.000000 46 H 8.468161 7.982874 4.790299 7.426971 4.295989 47 H 13.195829 11.109451 4.703398 11.264579 2.453585 48 H 10.510209 10.134709 6.341535 8.971672 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332792038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1446 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000601 -0.000002737 -0.000001996 2 9 0.000000413 -0.000001987 -0.000000361 3 9 -0.000000255 0.000001268 0.000000410 4 8 -0.000000303 0.000001310 0.000000570 5 7 0.000000124 -0.000000834 0.000002604 6 7 0.000000129 -0.000000204 -0.000001356 7 7 -0.000000259 0.000000265 0.000003512 8 7 -0.000000067 -0.000000793 0.000004780 9 7 -0.000000347 0.000002075 -0.000000730 10 6 -0.000000011 0.000000068 0.000000228 11 6 0.000000118 -0.000000295 -0.000001369 12 6 0.000000145 -0.000001068 0.000001268 13 6 -0.000000085 0.000000381 0.000000182 14 6 -0.000000095 0.000000922 -0.000002429 15 6 0.000000111 -0.000001016 -0.000001374 16 6 0.000000104 -0.000000682 0.000000016 17 6 -0.000000354 0.000001745 0.000000589 18 6 0.000000314 -0.000001075 -0.000001456 19 6 0.000000119 -0.000000387 0.000000055 20 6 -0.000000447 0.000002056 0.000000640 21 6 0.000000329 -0.000001740 0.000003601 22 6 0.000000560 -0.000002447 -0.000001806 23 6 -0.000000204 0.000001000 0.000000280 24 6 0.000000138 -0.000000401 -0.000001360 25 6 -0.000000104 0.000000215 0.000004607 26 6 0.000000261 -0.000001196 -0.000001633 27 6 -0.000000158 0.000001013 -0.000000878 28 6 0.000000166 -0.000000563 -0.000001428 29 6 -0.000000327 0.000001654 -0.000000748 30 6 -0.000000145 0.000000878 -0.000001028 31 6 -0.000000317 0.000001507 -0.000000830 32 1 0.000000293 -0.000001161 -0.000001741 33 1 0.000000187 -0.000001294 0.000001270 34 1 0.000000406 -0.000002173 0.000000904 35 1 -0.000000283 0.000001787 -0.000002123 36 1 -0.000000198 0.000001377 -0.000002389 37 1 -0.000000012 0.000000618 -0.000003536 38 1 -0.000000297 0.000001355 0.000001605 39 1 -0.000000534 0.000002571 0.000000768 40 1 0.000000235 -0.000001235 -0.000000197 41 1 -0.000000644 0.000003131 0.000000870 42 1 0.000000379 -0.000002595 0.000003289 43 1 0.000000718 -0.000003328 -0.000001992 44 1 -0.000000394 0.000001088 0.000005453 45 1 0.000000518 -0.000002299 -0.000001973 46 1 -0.000000292 0.000001621 -0.000000691 47 1 0.000000287 -0.000001168 -0.000001685 48 1 -0.000000524 0.000002774 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000026 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -3.23D-11 DEPred=-1.19D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00210 0.00284 0.00364 0.00527 Eigenvalues --- 0.00560 0.00985 0.01247 0.01494 0.01516 Eigenvalues --- 0.01818 0.01917 0.01961 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02157 0.02175 0.02189 Eigenvalues --- 0.02195 0.02206 0.02211 0.02228 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02312 0.02474 Eigenvalues --- 0.02520 0.02586 0.02915 0.03870 0.04374 Eigenvalues --- 0.04873 0.04945 0.05524 0.05617 0.05695 Eigenvalues --- 0.05849 0.05897 0.06499 0.06712 0.07003 Eigenvalues --- 0.07485 0.08075 0.08600 0.09353 0.12234 Eigenvalues --- 0.14347 0.14587 0.15809 0.15969 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16014 Eigenvalues --- 0.16024 0.16098 0.16114 0.16926 0.17433 Eigenvalues --- 0.17884 0.18871 0.20250 0.21964 0.22270 Eigenvalues --- 0.22763 0.22889 0.23422 0.23837 0.24227 Eigenvalues --- 0.24280 0.24706 0.24885 0.24993 0.25009 Eigenvalues --- 0.25127 0.25755 0.25894 0.26680 0.27519 Eigenvalues --- 0.28394 0.28923 0.29462 0.30411 0.31251 Eigenvalues --- 0.32765 0.33103 0.34105 0.34448 0.34516 Eigenvalues --- 0.34551 0.34575 0.34851 0.35049 0.35214 Eigenvalues --- 0.35402 0.35421 0.35443 0.35476 0.35545 Eigenvalues --- 0.35594 0.35654 0.35775 0.35985 0.36030 Eigenvalues --- 0.36447 0.41193 0.41925 0.42460 0.42718 Eigenvalues --- 0.42948 0.44533 0.45177 0.45706 0.46365 Eigenvalues --- 0.46762 0.47089 0.47614 0.47693 0.47827 Eigenvalues --- 0.48857 0.49111 0.49945 0.50447 0.52468 Eigenvalues --- 0.53431 0.54292 0.56305 0.57078 0.61572 Eigenvalues --- 0.64436 0.66969 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.29227721D-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: 0.63595 0.36405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 -0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 -0.00000 0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 -0.00000 0.00000 -0.00000 2.10938 A70 2.10113 0.00000 -0.00000 0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 0.00000 2.07265 A72 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 0.00000 2.10045 A75 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 0.00000 2.09240 A82 2.09449 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 0.00000 0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13384 -0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 -0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 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-0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00000 0.00000 -0.91896 D31 1.24783 -0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 0.00000 0.00000 0.00000 0.00000 -2.98658 D33 -2.98953 0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 -0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 -0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 -0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 -0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 -0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 -0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 -0.00000 0.00000 0.05438 D50 1.13061 0.00000 0.00000 -0.00000 0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 0.00000 0.00000 0.00000 1.12604 D55 -0.97612 0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 -0.00000 0.00000 0.00000 0.00000 -1.06837 D58 3.11265 -0.00000 0.00000 0.00000 0.00000 3.11265 D59 1.02316 -0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 0.00000 0.00000 0.00000 0.00000 1.92544 D64 -1.24355 0.00000 0.00000 0.00000 0.00000 -1.24355 D65 -2.17936 0.00000 0.00000 0.00000 0.00000 -2.17936 D66 0.93483 0.00000 0.00000 0.00000 0.00000 0.93484 D67 -0.11275 0.00000 0.00000 0.00000 0.00000 -0.11275 D68 3.00145 0.00000 0.00000 0.00000 0.00000 3.00145 D69 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 -0.00000 0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 -0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D89 -3.05335 0.00000 0.00001 -0.00000 0.00001 -3.05335 D90 0.08875 0.00000 0.00001 -0.00000 0.00001 0.08875 D91 0.09214 0.00000 0.00001 -0.00000 0.00001 0.09215 D92 -3.04895 0.00000 0.00001 -0.00000 0.00001 -3.04894 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D102 0.01130 0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D105 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D112 -0.00553 -0.00000 -0.00000 0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.794766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570916 2 9 0 -3.564819 -1.109986 1.739310 3 9 0 -6.999552 -1.094720 -1.432814 4 8 0 -0.861948 0.278066 -1.256852 5 7 0 -2.124834 2.034346 0.723239 6 7 0 1.547883 -1.024379 0.235679 7 7 0 -1.821424 2.733846 -0.390117 8 7 0 -3.503556 3.733392 0.726732 9 7 0 8.642975 0.946351 -1.673444 10 6 0 -1.552120 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263589 12 6 0 -1.425657 0.802111 1.021572 13 6 0 -3.028448 -0.454667 -0.474034 14 6 0 -0.803085 -2.517106 -0.931039 15 6 0 0.477278 -1.386080 0.874173 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505741 -0.250982 -1.770247 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109807 0.177560 20 6 0 -4.837588 -0.460818 -2.112654 21 6 0 -3.129639 2.640723 1.372366 22 6 0 2.400713 -1.306950 2.367873 23 6 0 -5.712832 -0.887137 -1.126575 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678051 3.740846 -0.344505 26 6 0 5.121881 -0.592203 1.253826 27 6 0 4.010143 -0.145542 -0.841786 28 6 0 6.330826 -0.203676 0.702318 29 6 0 5.214318 0.244630 -1.404740 30 6 0 6.383949 0.218548 -0.633789 31 6 0 7.629340 0.619720 -1.207266 32 1 0 -1.530002 -2.010458 1.028549 33 1 0 -0.367219 1.031179 1.170264 34 1 0 -1.840320 0.404086 1.947703 35 1 0 -0.145411 -2.104227 -1.697331 36 1 0 -1.793420 -2.677832 -1.364718 37 1 0 -0.405318 -3.484080 -0.612467 38 1 0 -1.056709 1.232907 -1.319137 39 1 0 -2.797721 0.074437 -2.524080 40 1 0 -5.986095 -1.444432 0.944385 41 1 0 -5.196004 -0.299715 -3.123036 42 1 0 -3.543978 2.261821 2.296367 43 1 0 3.083538 -1.339311 3.204851 44 1 0 -2.698152 4.503510 -1.110927 45 1 0 5.101915 -0.923651 2.286742 46 1 0 3.099327 -0.127604 -1.429636 47 1 0 7.236899 -0.227392 1.298235 48 1 0 5.255682 0.571019 -2.438507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709046 3.119503 4.804411 7 N 5.922094 4.727466 6.523661 2.775370 1.349415 8 N 7.145107 4.948472 6.340055 4.780374 2.188069 9 N 9.346512 12.841559 15.776962 9.537490 11.084833 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377395 2.814713 5.019898 15 C 1.747558 4.142853 7.830075 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793659 6.066202 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127950 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630064 11.123666 5.183636 6.606412 25 C 7.063497 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547296 7.726264 27 C 4.971127 8.060537 11.066330 4.908054 6.696204 28 C 6.074675 9.991023 13.529661 7.470370 8.746849 29 C 6.288426 9.423019 12.287118 6.078158 7.848218 30 C 6.761768 10.313806 13.471497 7.272880 8.805568 31 C 8.186359 11.703990 14.730739 8.498304 10.043501 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269599 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948876 6.933133 2.526415 5.187009 36 H 4.785422 3.902690 5.441939 3.101066 5.164690 37 H 3.825408 4.598872 7.061582 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417576 6.092139 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171674 6.683345 44 H 7.998420 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686005 12.661354 7.040515 7.963679 46 H 4.900508 7.444336 10.145082 3.985740 6.049856 47 H 6.774614 10.846687 14.521964 8.507366 9.648218 48 H 7.112148 9.903593 12.408741 6.237589 8.161493 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693255 12.691204 0.000000 10 C 3.226062 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424071 1.545775 13 C 4.665948 3.410362 4.382626 11.816240 1.533407 14 C 3.019356 5.376068 7.007815 10.088346 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650959 12.916641 2.574844 17 C 5.491903 3.694710 4.702142 12.207959 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193971 14.212604 3.864356 20 C 6.826896 4.719137 5.237667 13.560921 3.841579 21 C 6.050145 2.196917 1.323096 12.277715 3.593239 22 C 2.313746 6.462275 7.934658 7.770163 4.805989 23 C 7.388678 5.366279 5.446553 14.482746 4.329510 24 C 2.452232 6.701661 8.602779 5.392138 5.542896 25 C 6.395507 1.322853 1.352428 11.736307 4.116249 26 C 3.741238 7.872397 9.663683 4.830544 6.827980 27 C 2.827722 6.519360 8.600120 4.831875 5.607104 28 C 4.875228 8.733936 10.593214 3.508965 7.927539 29 C 4.212375 7.531755 9.628913 3.510028 6.899311 30 C 5.068370 8.585701 10.581489 2.591095 7.963286 31 C 6.462915 9.718756 11.720780 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960809 2.729208 4.163566 9.448675 2.159093 34 H 4.056041 3.300537 3.916810 11.104334 2.193421 35 H 2.787444 5.284391 7.157585 9.302812 2.826532 36 H 4.057028 5.498808 6.957192 11.052074 2.764092 37 H 3.253378 6.381019 7.967712 10.130448 3.498705 38 H 3.781097 1.923717 4.052785 9.710382 1.932044 39 H 5.263833 3.546747 4.945092 11.505361 2.707553 40 H 7.578888 6.048421 5.746324 15.052527 4.727222 41 H 7.568760 5.297087 5.826752 13.970373 4.711690 42 H 6.400985 3.226019 2.151955 12.884552 4.001869 43 H 3.357589 7.319362 8.675437 7.741405 5.824766 44 H 7.099276 2.102362 2.149127 11.899200 4.950428 45 H 4.104650 8.274992 9.908372 5.631970 7.117388 46 H 2.446315 5.786388 7.947030 5.651977 4.828392 47 H 5.842013 9.678465 11.461754 3.490787 8.905494 48 H 4.841935 7.678486 9.835832 3.492843 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443018 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109152 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698380 8.332603 6.601826 4.727231 27 C 5.216367 5.823922 7.054967 5.366511 4.118810 28 C 7.357299 7.827934 9.436249 7.675447 5.974248 29 C 6.578293 7.091335 8.324567 6.637824 5.503836 30 C 7.539264 8.004418 9.437794 7.695818 6.303773 31 C 8.913465 9.327055 10.736870 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615287 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869360 8.599106 6.911023 4.857619 46 H 4.562618 5.229557 6.210456 4.602949 3.710316 47 H 8.297155 8.727903 10.419689 8.651808 6.871307 48 H 7.041764 7.527671 8.575429 6.965459 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287123 6.820669 4.493861 4.968100 22 C 6.653917 7.288711 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318854 7.248287 5.537533 5.044198 26 C 9.122901 9.148623 2.509623 10.487860 10.513870 27 C 8.113228 7.573748 2.480287 9.413074 8.944095 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433838 8.741776 3.759709 10.716435 10.101466 30 C 10.463311 9.965840 4.270439 11.784956 11.338936 31 C 11.808581 11.183250 5.698990 13.115600 12.546377 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466217 5.743500 34 H 2.891718 4.126244 4.777539 4.168834 5.120368 35 H 4.553601 3.838184 4.086077 5.572325 4.988969 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780480 7.093605 4.351203 5.340941 43 H 7.572333 8.327944 2.219236 8.914221 9.580806 44 H 5.757949 4.867452 7.953629 6.318820 5.497745 45 H 9.245010 9.539569 2.743362 10.613038 10.879459 46 H 7.351405 6.614995 2.666937 8.605748 7.973215 47 H 11.249327 11.172307 4.654271 12.615557 12.549178 48 H 9.774637 8.825235 4.627522 11.002006 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816096 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943987 0.000000 26 C 8.863038 3.026007 11.097040 1.402629 9.064707 27 C 7.977608 3.773731 9.755374 1.402182 7.751338 28 C 9.901514 4.408750 12.200888 2.424060 9.890145 29 C 9.114560 4.955439 10.989126 2.424701 8.696960 30 C 10.019978 5.215677 12.157200 2.801044 9.726774 31 C 11.246982 6.620590 13.427237 4.229613 10.804078 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646953 3.869983 34 H 2.644976 4.592445 5.110263 6.042223 4.134002 35 H 6.390870 4.862539 5.727412 4.886717 6.512242 36 H 6.128959 5.779473 4.315680 6.388859 6.559180 37 H 6.991044 4.636392 5.931115 5.351709 7.578699 38 H 3.677387 5.656738 5.119683 5.614996 3.141404 39 H 4.677423 7.270705 3.372761 7.413559 4.267016 40 H 5.003099 8.507866 2.161972 9.978244 6.284227 41 H 5.755405 9.427339 2.144303 9.832594 5.512391 42 H 1.081213 6.934017 5.131900 8.204517 3.148262 43 H 7.602779 1.080661 9.815388 2.947049 8.461787 44 H 3.134150 8.477141 6.176376 8.508765 1.081417 45 H 9.016615 2.729467 11.340671 2.164276 9.445045 46 H 7.369862 4.037325 8.850022 2.145964 7.037081 47 H 10.756240 5.069345 13.191304 3.407429 10.805172 48 H 9.440341 5.897364 11.142517 3.408302 8.796406 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724733 4.959266 6.826980 6.197004 7.035144 34 H 7.067270 6.504711 8.287822 7.812312 8.621899 35 H 6.224139 4.673011 7.163243 5.859132 7.011344 36 H 7.682968 6.353526 8.740563 7.592811 8.705897 37 H 6.511215 5.540281 7.606927 6.790529 7.733308 38 H 6.937300 5.272663 7.792671 6.349000 7.540691 39 H 8.799834 7.016090 9.685936 8.091641 9.375342 40 H 11.144917 10.237300 12.381624 11.568085 12.580705 41 H 11.211656 9.485832 12.145385 10.565210 11.855812 42 H 9.183107 8.526908 10.302011 9.719826 10.551044 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628668 8.166231 10.342528 8.990637 10.053513 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352659 3.259402 0.000000 34 H 9.983727 2.602146 1.779799 0.000000 35 H 8.252684 3.058808 4.254771 4.738210 0.000000 36 H 9.984340 2.498500 4.713485 4.524661 1.776397 37 H 9.041608 2.475764 4.854600 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530558 40 H 13.938092 4.492687 6.144220 4.648776 6.444191 41 H 13.000192 5.796712 6.597035 6.121139 5.549540 42 H 11.824339 4.890381 3.588089 2.544640 6.823655 43 H 6.630905 5.145045 4.654728 5.372545 5.919678 44 H 11.034047 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914332 7.076190 6.693357 46 H 4.596625 5.569426 4.485443 6.007431 3.808809 47 H 2.673788 8.950453 7.708631 9.122307 8.185012 48 H 2.674431 8.045496 6.697163 8.343857 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942850 6.142396 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345863 4.639838 43 H 6.815960 5.598577 6.650144 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650118 7.100204 45 H 7.997247 6.729846 7.455318 9.302927 11.181105 46 H 5.517866 4.920999 4.374453 6.001150 9.482348 47 H 9.728444 8.524099 8.818562 10.742196 13.283598 48 H 7.835680 7.198969 6.444948 8.069152 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775709 4.165362 9.283988 0.000000 45 H 11.649126 9.214055 2.256002 10.091545 0.000000 46 H 8.468161 7.982854 4.790298 7.426947 4.295989 47 H 13.195830 11.109445 4.703399 11.264578 2.453585 48 H 10.510209 10.134686 6.341534 8.971645 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334330871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 717. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000619 -0.000002693 -0.000002006 2 9 0.000000404 -0.000002001 -0.000000358 3 9 -0.000000262 0.000001262 0.000000401 4 8 -0.000000310 0.000001337 0.000000576 5 7 0.000000236 -0.000000689 0.000002327 6 7 0.000000090 -0.000000232 -0.000001376 7 7 -0.000000384 0.000000245 0.000003805 8 7 -0.000000234 -0.000000583 0.000004773 9 7 -0.000000384 0.000002046 -0.000000718 10 6 -0.000000004 0.000000115 0.000000257 11 6 0.000000193 -0.000000334 -0.000001360 12 6 0.000000113 -0.000000985 0.000001283 13 6 -0.000000070 0.000000368 0.000000179 14 6 -0.000000112 0.000000923 -0.000002417 15 6 0.000000034 -0.000000999 -0.000001359 16 6 0.000000147 -0.000000670 0.000000029 17 6 -0.000000386 0.000001752 0.000000557 18 6 0.000000481 -0.000001033 -0.000001364 19 6 0.000000051 -0.000000402 0.000000008 20 6 -0.000000437 0.000002058 0.000000653 21 6 0.000000437 -0.000002003 0.000003648 22 6 0.000000525 -0.000002458 -0.000001871 23 6 -0.000000165 0.000001003 0.000000298 24 6 0.000000102 -0.000000406 -0.000001392 25 6 0.000000094 0.000000062 0.000004463 26 6 0.000000146 -0.000001182 -0.000001656 27 6 -0.000000176 0.000000964 -0.000000777 28 6 0.000000141 -0.000000619 -0.000001236 29 6 -0.000000525 0.000001635 -0.000000852 30 6 -0.000000229 0.000000839 -0.000000984 31 6 -0.000000000 0.000001622 -0.000000971 32 1 0.000000293 -0.000001168 -0.000001750 33 1 0.000000162 -0.000001315 0.000001270 34 1 0.000000415 -0.000002175 0.000000896 35 1 -0.000000279 0.000001788 -0.000002136 36 1 -0.000000199 0.000001370 -0.000002394 37 1 -0.000000008 0.000000618 -0.000003545 38 1 -0.000000296 0.000001314 0.000001623 39 1 -0.000000543 0.000002576 0.000000775 40 1 0.000000247 -0.000001241 -0.000000185 41 1 -0.000000639 0.000003134 0.000000881 42 1 0.000000329 -0.000002593 0.000003334 43 1 0.000000711 -0.000003336 -0.000002002 44 1 -0.000000425 0.000001127 0.000005465 45 1 0.000000532 -0.000002267 -0.000001973 46 1 -0.000000267 0.000001610 -0.000000710 47 1 0.000000327 -0.000001141 -0.000001676 48 1 -0.000000491 0.000002760 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000056 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 8.19D-12 DEPred=-2.79D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00154 0.00276 0.00361 0.00549 Eigenvalues --- 0.00565 0.00988 0.01246 0.01508 0.01516 Eigenvalues --- 0.01818 0.01925 0.01969 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02163 0.02176 0.02190 Eigenvalues --- 0.02195 0.02206 0.02212 0.02232 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02313 0.02479 Eigenvalues --- 0.02521 0.02585 0.02917 0.03891 0.04357 Eigenvalues --- 0.04902 0.04962 0.05532 0.05621 0.05696 Eigenvalues --- 0.05855 0.05918 0.06530 0.06711 0.07029 Eigenvalues --- 0.07507 0.08161 0.08602 0.09368 0.12413 Eigenvalues --- 0.14619 0.14924 0.15811 0.15969 0.15996 Eigenvalues --- 0.16001 0.16003 0.16009 0.16011 0.16015 Eigenvalues --- 0.16024 0.16099 0.16120 0.16954 0.17455 Eigenvalues --- 0.17920 0.18890 0.20308 0.21969 0.22262 Eigenvalues --- 0.22764 0.22965 0.23429 0.23933 0.24207 Eigenvalues --- 0.24288 0.24715 0.24832 0.24973 0.25010 Eigenvalues --- 0.25157 0.25774 0.25889 0.26742 0.27542 Eigenvalues --- 0.28443 0.28976 0.29500 0.30521 0.31351 Eigenvalues --- 0.32848 0.33106 0.34119 0.34449 0.34512 Eigenvalues --- 0.34550 0.34586 0.34855 0.35097 0.35335 Eigenvalues --- 0.35403 0.35425 0.35444 0.35482 0.35550 Eigenvalues --- 0.35604 0.35656 0.35755 0.36002 0.36040 Eigenvalues --- 0.36364 0.41230 0.42045 0.42464 0.42804 Eigenvalues --- 0.42999 0.44593 0.45226 0.45696 0.46385 Eigenvalues --- 0.46767 0.47109 0.47604 0.47691 0.47866 Eigenvalues --- 0.48868 0.49113 0.49876 0.50537 0.52591 Eigenvalues --- 0.53460 0.54292 0.56392 0.57136 0.61690 Eigenvalues --- 0.64434 0.66926 1.26593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.14150369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43272 0.56728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 -0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.178267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704269 2.570921 2 9 0 -3.564823 -1.109994 1.739306 3 9 0 -6.999546 -1.094730 -1.432830 4 8 0 -0.861947 0.278077 -1.256843 5 7 0 -2.124845 2.034348 0.723248 6 7 0 1.547886 -1.024376 0.235680 7 7 0 -1.821431 2.733853 -0.390104 8 7 0 -3.503576 3.733387 0.726736 9 7 0 8.642982 0.946323 -1.673457 10 6 0 -1.552120 -0.212988 -0.137297 11 6 0 -0.886018 -1.565472 0.263593 12 6 0 -1.425665 0.802114 1.021581 13 6 0 -3.028446 -0.454666 -0.474034 14 6 0 -0.803080 -2.517098 -0.931036 15 6 0 0.477280 -1.386071 0.874177 16 6 0 -3.962272 -0.887633 0.467553 17 6 0 -3.505736 -0.250977 -1.770248 18 6 0 2.648438 -0.970081 1.060239 19 6 0 -5.297760 -1.109816 0.177550 20 6 0 -4.837581 -0.460817 -2.112660 21 6 0 -3.129658 2.640718 1.372369 22 6 0 2.400715 -1.306934 2.367877 23 6 0 -5.712827 -0.887143 -1.126585 24 6 0 3.943320 -0.567491 0.493730 25 6 0 -2.678064 3.740848 -0.344495 26 6 0 5.121885 -0.592202 1.253824 27 6 0 4.010147 -0.145549 -0.841790 28 6 0 6.330831 -0.203683 0.702313 29 6 0 5.214323 0.244616 -1.404747 30 6 0 6.383955 0.218535 -0.633796 31 6 0 7.629347 0.619698 -1.207277 32 1 0 -1.529999 -2.010454 1.028552 33 1 0 -0.367229 1.031185 1.170277 34 1 0 -1.840331 0.404086 1.947709 35 1 0 -0.145409 -2.104216 -1.697329 36 1 0 -1.793415 -2.677827 -1.364714 37 1 0 -0.405309 -3.484070 -0.612466 38 1 0 -1.056709 1.232918 -1.319125 39 1 0 -2.797715 0.074447 -2.524077 40 1 0 -5.986095 -1.444447 0.944372 41 1 0 -5.195995 -0.299711 -3.123043 42 1 0 -3.544002 2.261810 2.296367 43 1 0 3.083540 -1.339291 3.204855 44 1 0 -2.698163 4.503514 -1.110915 45 1 0 5.101919 -0.923645 2.286742 46 1 0 3.099331 -0.127611 -1.429639 47 1 0 7.236904 -0.227398 1.298229 48 1 0 5.255687 0.570999 -2.438516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064526 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329917 8.709045 3.119503 4.804421 7 N 5.922084 4.727468 6.523664 2.775370 1.349414 8 N 7.145101 4.948473 6.340050 4.780372 2.188069 9 N 9.346513 12.841569 15.776960 9.537494 11.084858 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662109 2.957581 6.378895 2.404913 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915733 4.091197 6.377391 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251825 9.965667 4.387433 5.650166 19 C 6.530192 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946299 3.793659 6.066197 4.199683 1.341154 22 C 1.711045 6.001794 10.141761 5.127944 5.860858 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630071 11.123666 5.183636 6.606426 25 C 7.063489 5.353432 6.575903 4.015151 2.087647 26 C 4.700494 8.715658 12.425768 6.547295 7.726277 27 C 4.971127 8.060545 11.066328 4.908057 6.696224 28 C 6.074675 9.991032 13.529661 7.470370 8.746866 29 C 6.288426 9.423027 12.287116 6.078162 7.848241 30 C 6.761768 10.313815 13.471496 7.272883 8.805590 31 C 8.186360 11.704000 14.730738 8.498307 10.043525 32 H 2.768741 2.335917 6.067363 3.302529 4.099691 33 H 3.269588 3.890122 7.435274 2.588982 2.072530 34 H 3.396697 2.304288 6.347597 3.352949 2.058642 35 H 4.379231 4.948871 6.933125 2.526415 5.187009 36 H 4.785425 3.902682 5.441933 3.101071 5.164690 37 H 3.825414 4.598869 7.061579 3.844150 5.932442 38 H 5.198045 4.597159 6.383430 0.976490 2.440182 39 H 6.457643 4.490856 4.495906 2.322617 3.852153 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850980 3.417574 6.092130 4.873798 2.130833 43 H 2.446576 6.811838 11.101196 6.171668 6.683343 44 H 7.998410 6.355024 7.067238 4.609479 3.128838 45 H 4.431604 8.686013 12.661356 7.040513 7.963689 46 H 4.900508 7.444343 10.145079 3.985745 6.049876 47 H 6.774614 10.846697 14.521964 8.507366 9.648235 48 H 7.112148 9.903601 12.408738 6.237595 8.161518 6 7 8 9 10 6 N 0.000000 7 N 5.086078 0.000000 8 N 6.956630 2.253000 0.000000 9 N 7.607158 10.693278 12.691238 0.000000 10 C 3.226066 2.969901 4.486491 10.375158 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577109 2.425098 3.605136 10.424091 1.545775 13 C 4.665949 3.410363 4.382622 11.816244 1.533407 14 C 3.019352 5.376070 7.007813 10.088338 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516729 4.293476 4.650957 12.916646 2.574844 17 C 5.491902 3.694711 4.702136 12.207958 2.546485 18 C 1.376248 5.983507 7.751201 6.861506 4.433054 19 C 6.846426 5.213528 5.193969 14.212608 3.864356 20 C 6.826895 4.719139 5.237660 13.560919 3.841579 21 C 6.050156 2.196917 1.323096 12.277747 3.593237 22 C 2.313745 6.462270 7.934660 7.770163 4.805988 23 C 7.388678 5.366281 5.446548 14.482746 4.329510 24 C 2.452232 6.701671 8.602797 5.392138 5.542900 25 C 6.395515 1.322852 1.352428 11.736336 4.116248 26 C 3.741237 7.872406 9.663701 4.830545 6.827984 27 C 2.827722 6.519377 8.600143 4.831875 5.607110 28 C 4.875228 8.733949 10.593237 3.508966 7.927544 29 C 4.212375 7.531775 9.628941 3.510029 6.899318 30 C 5.068370 8.585719 10.581517 2.591095 7.963292 31 C 6.462915 9.718777 11.720812 1.162525 9.281032 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960822 2.729207 4.163567 9.448700 2.159093 34 H 4.056052 3.300536 3.916810 11.104356 2.193421 35 H 2.787440 5.284392 7.157582 9.302804 2.826532 36 H 4.057026 5.498811 6.957189 11.052066 2.764093 37 H 3.253371 6.381020 7.967710 10.130433 3.498706 38 H 3.781099 1.923717 4.052783 9.710391 1.932044 39 H 5.263832 3.546746 4.945085 11.505359 2.707554 40 H 7.578890 6.048424 5.746323 15.052532 4.727222 41 H 7.568757 5.297088 5.826745 13.970368 4.711690 42 H 6.400997 3.226019 2.151955 12.884587 4.001866 43 H 3.357589 7.319356 8.675438 7.741406 5.824764 44 H 7.099282 2.102362 2.149127 11.899228 4.950428 45 H 4.104650 8.274997 9.908386 5.631970 7.117389 46 H 2.446315 5.786407 7.947052 5.651977 4.828399 47 H 5.842012 9.678477 11.461777 3.490787 8.905498 48 H 4.841935 7.678511 9.835863 3.492843 7.228865 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485911 17 C 3.567538 3.637307 1.396233 3.625455 4.913841 18 C 3.671718 4.443026 5.903106 4.274507 2.218467 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605668 6.109149 5.428924 22 C 3.911198 4.571847 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936744 5.566008 7.039519 5.325340 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142202 26 C 6.166255 6.698392 8.332605 6.601821 4.727231 27 C 5.216367 5.823939 7.054970 5.366504 4.118809 28 C 7.357299 7.827949 9.436252 7.675442 5.974248 29 C 6.578292 7.091354 8.324570 6.637816 5.503836 30 C 7.539263 8.004436 9.437797 7.695811 6.303773 31 C 8.913465 9.327074 10.736874 9.001201 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119047 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744702 39 H 3.756997 3.870880 2.129759 3.637644 4.940327 40 H 5.146736 5.084341 3.426255 5.615281 6.464020 41 H 5.625598 5.710281 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945661 5.448415 7.188404 5.796433 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979343 45 H 6.352988 6.869369 8.599108 6.911020 4.857619 46 H 4.562618 5.229575 6.210459 4.602941 3.710316 47 H 8.297154 8.727917 10.419692 8.651803 6.871307 48 H 7.041763 7.527692 8.575432 6.965450 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287117 6.820681 4.493858 4.968093 22 C 6.653920 7.288710 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912115 7.791933 1.469603 9.262378 9.160179 25 C 4.871494 4.318852 7.248293 5.537534 5.044196 26 C 9.122906 9.148622 2.509623 10.487864 10.513869 27 C 8.113232 7.573747 2.480287 9.413076 8.944093 28 C 10.318472 10.142674 3.778293 11.675640 11.520573 29 C 9.433843 8.741775 3.759709 10.716438 10.101463 30 C 10.463316 9.965839 4.270439 11.784959 11.338934 31 C 11.808587 11.183250 5.698990 13.115603 12.546375 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620970 5.466217 5.743500 34 H 2.891719 4.126244 4.777550 4.168834 5.120368 35 H 4.553596 3.838178 4.086076 5.572318 4.988962 36 H 3.356477 2.997683 5.341053 4.137351 3.839466 37 H 4.534304 4.626661 4.294584 5.495205 5.570967 38 H 4.016373 2.898825 4.923687 5.070991 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665856 4.780472 7.093620 4.351197 5.340933 43 H 7.572337 8.327943 2.219235 8.914226 9.580806 44 H 5.757951 4.867451 7.953634 6.318822 5.497744 45 H 9.245015 9.539569 2.743362 10.613042 10.879458 46 H 7.351409 6.614994 2.666938 8.605749 7.973212 47 H 11.249332 11.172306 4.654271 12.615561 12.549177 48 H 9.774641 8.825234 4.627522 11.002008 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036203 8.844041 0.000000 24 C 7.816114 2.537486 9.796366 0.000000 25 C 2.088504 7.657092 5.589254 7.944000 0.000000 26 C 8.863057 3.026007 11.097041 1.402629 9.064719 27 C 7.977631 3.773731 9.755373 1.402182 7.751358 28 C 9.901537 4.408750 12.200889 2.424060 9.890162 29 C 9.114587 4.955439 10.989125 2.424701 8.696984 30 C 10.020005 5.215677 12.157200 2.801044 9.726796 31 C 11.247012 6.620591 13.427237 4.229613 10.804104 32 H 4.930569 4.211798 4.837613 5.685543 6.023353 33 H 3.203506 3.816093 6.126253 4.646969 3.869982 34 H 2.644976 4.592451 5.110263 6.042238 4.134002 35 H 6.390867 4.862540 5.727405 4.886713 6.512240 36 H 6.128955 5.779473 4.315674 6.388855 6.559180 37 H 6.991042 4.636393 5.931112 5.351699 7.578698 38 H 3.677385 5.656732 5.119684 5.614999 3.141402 39 H 4.677417 7.270702 3.372761 7.413556 4.267012 40 H 5.003097 8.507871 2.161972 9.978248 6.284229 41 H 5.755398 9.427338 2.144303 9.832590 5.512388 42 H 1.081213 6.934025 5.131892 8.204538 3.148262 43 H 7.602782 1.080661 9.815390 2.947049 8.461783 44 H 3.134150 8.477137 6.176377 8.508776 1.081417 45 H 9.016630 2.729467 11.340673 2.164276 9.445053 46 H 7.369885 4.037325 8.850020 2.145964 7.037102 47 H 10.756263 5.069345 13.191305 3.407429 10.805189 48 H 9.440370 5.897364 11.142515 3.408302 8.796435 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805126 6.137530 8.072391 7.516127 8.388233 33 H 5.724748 4.959288 6.826998 6.197029 7.035167 34 H 7.067285 6.504729 8.287839 7.812332 8.621918 35 H 6.224136 4.673004 7.163238 5.859124 7.011338 36 H 7.682964 6.353520 8.740558 7.592804 8.705890 37 H 6.511207 5.540268 7.606916 6.790514 7.733295 38 H 6.937302 5.272670 7.792675 6.349009 7.540698 39 H 8.799831 7.016087 9.685933 8.091639 9.375339 40 H 11.144923 10.237303 12.381630 11.568088 12.580710 41 H 11.211652 9.485828 12.145381 10.565205 11.855807 42 H 9.183129 8.526932 10.302038 9.719854 10.551073 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628678 8.166249 10.342544 8.990660 10.053534 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352683 3.259400 0.000000 34 H 9.983748 2.602145 1.779798 0.000000 35 H 8.252677 3.058808 4.254775 4.738211 0.000000 36 H 9.984333 2.498500 4.713487 4.524659 1.776397 37 H 9.041594 2.475765 4.854601 4.871503 1.774394 38 H 8.708394 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309883 4.524474 4.584988 3.530555 40 H 13.938097 4.492688 6.144220 4.648776 6.444183 41 H 13.000187 5.796715 6.597034 6.121139 5.549533 42 H 11.824372 4.890378 3.588091 2.544640 6.823651 43 H 6.630905 5.145045 4.654726 5.372549 5.919680 44 H 11.034073 6.955120 4.763838 5.186170 7.107920 45 H 4.580171 6.837143 5.914341 7.076203 6.693356 46 H 4.596625 5.569425 4.485467 6.007449 3.808800 47 H 2.673788 8.950453 7.708647 9.122324 8.185008 48 H 2.674431 8.045495 6.697189 8.343878 6.072723 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150834 4.694774 2.413517 0.000000 40 H 4.942841 6.142392 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392815 7.164345 4.507441 5.345856 4.639833 43 H 6.815961 5.598579 6.650137 8.331175 9.347680 44 H 7.242557 8.325090 3.665313 4.650115 7.100207 45 H 7.997244 6.729840 7.455316 9.302924 11.181111 46 H 5.517860 4.920985 4.374463 6.001148 9.482349 47 H 9.728439 8.524089 8.818565 10.742193 13.283604 48 H 7.835672 7.198953 6.444961 8.069149 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217755 0.000000 43 H 10.472522 7.597209 0.000000 44 H 5.775707 4.165362 9.283982 0.000000 45 H 11.649124 9.214074 2.256002 10.091551 0.000000 46 H 8.468156 7.982877 4.790298 7.426967 4.295989 47 H 13.195827 11.109472 4.703399 11.264593 2.453585 48 H 10.510203 10.134716 6.341534 8.971673 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331622062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000584 -0.000002759 -0.000001860 2 9 0.000000409 -0.000001990 -0.000000354 3 9 -0.000000260 0.000001270 0.000000409 4 8 -0.000000272 0.000001248 0.000000571 5 7 -0.000000037 -0.000000922 0.000002900 6 7 0.000000133 -0.000000206 -0.000001356 7 7 -0.000000043 0.000000368 0.000003161 8 7 0.000000175 -0.000001108 0.000004844 9 7 -0.000000386 0.000002064 -0.000000710 10 6 -0.000000007 0.000000037 0.000000130 11 6 0.000000060 -0.000000305 -0.000001409 12 6 0.000000212 -0.000001226 0.000001222 13 6 -0.000000108 0.000000395 0.000000232 14 6 -0.000000097 0.000000935 -0.000002448 15 6 0.000000340 -0.000000934 -0.000001450 16 6 0.000000089 -0.000000662 -0.000000019 17 6 -0.000000312 0.000001745 0.000000612 18 6 0.000000054 -0.000001072 -0.000001580 19 6 0.000000155 -0.000000383 0.000000084 20 6 -0.000000443 0.000002065 0.000000603 21 6 0.000000084 -0.000001413 0.000003575 22 6 0.000000570 -0.000002482 -0.000001741 23 6 -0.000000253 0.000000980 0.000000321 24 6 0.000000162 -0.000000419 -0.000001320 25 6 -0.000000361 0.000000371 0.000004740 26 6 0.000000373 -0.000001181 -0.000001601 27 6 -0.000000162 0.000001044 -0.000000992 28 6 0.000000172 -0.000000514 -0.000001583 29 6 -0.000000153 0.000001666 -0.000000674 30 6 -0.000000099 0.000000891 -0.000001039 31 6 -0.000000454 0.000001464 -0.000000769 32 1 0.000000286 -0.000001175 -0.000001720 33 1 0.000000250 -0.000001264 0.000001278 34 1 0.000000388 -0.000002166 0.000000910 35 1 -0.000000291 0.000001785 -0.000002101 36 1 -0.000000191 0.000001376 -0.000002384 37 1 -0.000000012 0.000000618 -0.000003528 38 1 -0.000000328 0.000001366 0.000001657 39 1 -0.000000521 0.000002574 0.000000755 40 1 0.000000235 -0.000001231 -0.000000205 41 1 -0.000000653 0.000003133 0.000000852 42 1 0.000000453 -0.000002577 0.000003184 43 1 0.000000729 -0.000003336 -0.000001968 44 1 -0.000000361 0.000001032 0.000005466 45 1 0.000000499 -0.000002298 -0.000001955 46 1 -0.000000315 0.000001605 -0.000000683 47 1 0.000000253 -0.000001163 -0.000001681 48 1 -0.000000546 0.000002755 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001491 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 0.000000035 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= -1.27D-11 DEPred=-5.18D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00203 0.00281 0.00364 0.00527 Eigenvalues --- 0.00559 0.00986 0.01245 0.01497 0.01516 Eigenvalues --- 0.01819 0.01919 0.01958 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02157 0.02175 0.02189 Eigenvalues --- 0.02195 0.02206 0.02211 0.02228 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02313 0.02475 Eigenvalues --- 0.02520 0.02590 0.02915 0.03875 0.04377 Eigenvalues --- 0.04869 0.04946 0.05524 0.05616 0.05694 Eigenvalues --- 0.05849 0.05906 0.06507 0.06711 0.07010 Eigenvalues --- 0.07515 0.08101 0.08599 0.09353 0.12204 Eigenvalues --- 0.14308 0.14587 0.15815 0.15969 0.15977 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16014 Eigenvalues --- 0.16017 0.16097 0.16115 0.16944 0.17442 Eigenvalues --- 0.17890 0.18867 0.20182 0.21968 0.22272 Eigenvalues --- 0.22761 0.22897 0.23431 0.23861 0.24226 Eigenvalues --- 0.24293 0.24711 0.24864 0.24975 0.25007 Eigenvalues --- 0.25127 0.25755 0.25888 0.26675 0.27524 Eigenvalues --- 0.28394 0.28903 0.29461 0.30410 0.31254 Eigenvalues --- 0.32795 0.33114 0.34182 0.34448 0.34515 Eigenvalues --- 0.34551 0.34580 0.34858 0.35083 0.35267 Eigenvalues --- 0.35401 0.35425 0.35438 0.35476 0.35544 Eigenvalues --- 0.35601 0.35657 0.35779 0.35974 0.36031 Eigenvalues --- 0.36442 0.41146 0.41891 0.42462 0.42728 Eigenvalues --- 0.42955 0.44511 0.45197 0.45709 0.46356 Eigenvalues --- 0.46766 0.47124 0.47601 0.47693 0.47827 Eigenvalues --- 0.48861 0.49108 0.49926 0.50463 0.52665 Eigenvalues --- 0.53448 0.54262 0.56278 0.57101 0.61667 Eigenvalues --- 0.64394 0.67020 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.13524119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.80956052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 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-0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000033 0.000004 NO Predicted change in Energy=-5.145907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704303 2.570916 2 9 0 -3.564816 -1.109972 1.739317 3 9 0 -6.999557 -1.094717 -1.432799 4 8 0 -0.861949 0.278052 -1.256861 5 7 0 -2.124822 2.034347 0.723224 6 7 0 1.547880 -1.024383 0.235681 7 7 0 -1.821415 2.733840 -0.390138 8 7 0 -3.503538 3.733399 0.726712 9 7 0 8.642965 0.946384 -1.673431 10 6 0 -1.552118 -0.213000 -0.137306 11 6 0 -0.886023 -1.565484 0.263591 12 6 0 -1.425649 0.802112 1.021562 13 6 0 -3.028448 -0.454671 -0.474032 14 6 0 -0.803089 -2.517118 -0.931032 15 6 0 0.477275 -1.386087 0.874175 16 6 0 -3.962271 -0.887622 0.467564 17 6 0 -3.505743 -0.250992 -1.770246 18 6 0 2.648432 -0.970095 1.060239 19 6 0 -5.297762 -1.109798 0.177571 20 6 0 -4.837592 -0.460827 -2.112649 21 6 0 -3.129623 2.640733 1.372352 22 6 0 2.400713 -1.306962 2.367873 23 6 0 -5.712836 -0.887136 -1.126564 24 6 0 3.943313 -0.567492 0.493734 25 6 0 -2.678037 3.740843 -0.344528 26 6 0 5.121884 -0.592239 1.253817 27 6 0 4.010131 -0.145498 -0.841771 28 6 0 6.330827 -0.203704 0.702312 29 6 0 5.214305 0.244682 -1.404721 30 6 0 6.383942 0.218565 -0.633781 31 6 0 7.629331 0.619745 -1.207256 32 1 0 -1.530006 -2.010458 1.028553 33 1 0 -0.367211 1.031176 1.170250 34 1 0 -1.840312 0.404093 1.947696 35 1 0 -0.145412 -2.104245 -1.697325 36 1 0 -1.793424 -2.677842 -1.364712 37 1 0 -0.405327 -3.484091 -0.612455 38 1 0 -1.056707 1.232893 -1.319150 39 1 0 -2.797725 0.074419 -2.524082 40 1 0 -5.986096 -1.444416 0.944400 41 1 0 -5.196010 -0.299729 -3.123031 42 1 0 -3.543960 2.261838 2.296357 43 1 0 3.083538 -1.339324 3.204851 44 1 0 -2.698137 4.503502 -1.110954 45 1 0 5.101924 -0.923725 2.286722 46 1 0 3.099310 -0.127533 -1.429611 47 1 0 7.236905 -0.227449 1.298219 48 1 0 5.255662 0.571105 -2.438477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601777 4.267222 6.291716 0.000000 5 N 5.064544 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329907 8.709045 3.119502 4.804401 7 N 5.922105 4.727464 6.523661 2.775370 1.349415 8 N 7.145117 4.948472 6.340059 4.780375 2.188069 9 N 9.346511 12.841548 15.776961 9.537482 11.084803 10 C 3.853962 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662125 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091205 6.377399 2.814711 5.019898 15 C 1.747557 4.142851 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251813 9.965665 4.387436 5.650152 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946312 3.793659 6.066205 4.199686 1.341154 22 C 1.711045 6.001785 10.141757 5.127955 5.860861 23 C 7.489514 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630057 11.123665 5.183635 6.606399 25 C 7.063508 5.353429 6.575904 4.015153 2.087647 26 C 4.700494 8.715647 12.425769 6.547302 7.726269 27 C 4.971126 8.060524 11.066326 4.908040 6.696162 28 C 6.074675 9.991019 13.529662 7.470373 8.746846 29 C 6.288426 9.423005 12.287115 6.078144 7.848174 30 C 6.761767 10.313797 13.471496 7.272874 8.805544 31 C 8.186358 11.703980 14.730738 8.498297 10.043474 32 H 2.768739 2.335918 6.067357 3.302529 4.099693 33 H 3.269611 3.890120 7.435275 2.588982 2.072531 34 H 3.396708 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948879 6.933140 2.526415 5.187010 36 H 4.785418 3.902696 5.441943 3.101062 5.164690 37 H 3.825399 4.598874 7.061583 3.844149 5.932442 38 H 5.198063 4.597157 6.383428 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852157 40 H 6.933464 2.570281 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850989 3.417577 6.092144 4.873802 2.130833 43 H 2.446576 6.811828 11.101191 6.171680 6.683348 44 H 7.998431 6.355020 7.067238 4.609480 3.128838 45 H 4.431603 8.686007 12.661356 7.040527 7.963704 46 H 4.900507 7.444318 10.145077 3.985714 6.049793 47 H 6.774614 10.846686 14.521966 8.507373 9.648227 48 H 7.112147 9.903576 12.408737 6.237568 8.161433 6 7 8 9 10 6 N 0.000000 7 N 5.086062 0.000000 8 N 6.956610 2.253001 0.000000 9 N 7.607158 10.693226 12.691165 0.000000 10 C 3.226058 2.969900 4.486494 10.375142 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577089 2.425098 3.605136 10.424048 1.545775 13 C 4.665945 3.410361 4.382628 11.816234 1.533408 14 C 3.019360 5.376068 7.007817 10.088356 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516724 4.293472 4.650960 12.916633 2.574844 17 C 5.491902 3.694710 4.702146 12.207956 2.546485 18 C 1.376248 5.983499 7.751183 6.861505 4.433050 19 C 6.846422 5.213524 5.193973 14.212599 3.864356 20 C 6.826896 4.719138 5.237672 13.560920 3.841579 21 C 6.050134 2.196917 1.323096 12.277680 3.593240 22 C 2.313746 6.462280 7.934660 7.770162 4.805992 23 C 7.388677 5.366279 5.446557 14.482743 4.329510 24 C 2.452232 6.701649 8.602763 5.392137 5.542892 25 C 6.395498 1.322853 1.352428 11.736271 4.116249 26 C 3.741236 7.872406 9.663689 4.830544 6.827983 27 C 2.827723 6.519317 8.600070 4.831874 5.607089 28 C 4.875227 8.733937 10.593211 3.508965 7.927539 29 C 4.212376 7.531708 9.628859 3.510028 6.899297 30 C 5.068370 8.585677 10.581459 2.591095 7.963278 31 C 6.462915 9.718728 11.720744 1.162525 9.281017 32 H 3.327819 4.960440 6.080940 10.933113 2.142563 33 H 2.960796 2.729209 4.163566 9.448649 2.159093 34 H 4.056031 3.300537 3.916810 11.104311 2.193421 35 H 2.787446 5.284391 7.157587 9.302821 2.826533 36 H 4.057031 5.498806 6.957194 11.052082 2.764091 37 H 3.253386 6.381018 7.967713 10.130467 3.498705 38 H 3.781093 1.923716 4.052785 9.710367 1.932044 39 H 5.263833 3.546748 4.945096 11.505360 2.707553 40 H 7.578886 6.048420 5.746325 15.052521 4.727223 41 H 7.568760 5.297088 5.826758 13.970375 4.711690 42 H 6.400973 3.226019 2.151955 12.884516 4.001870 43 H 3.357589 7.319369 8.675440 7.741403 5.824769 44 H 7.099268 2.102362 2.149127 11.899162 4.950428 45 H 4.104647 8.275021 9.908401 5.631970 7.117396 46 H 2.446318 5.786320 7.946957 5.651977 4.828369 47 H 5.842011 9.678478 11.461765 3.490787 8.905497 48 H 4.841937 7.678420 9.835757 3.492842 7.228837 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671717 4.443012 5.903103 4.274511 2.218466 19 C 4.436045 4.400111 2.450218 4.838557 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166445 21 C 4.894420 2.531226 3.605675 6.109153 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565984 7.039514 5.325349 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698383 8.332604 6.601820 4.727230 27 C 5.216369 5.823889 7.054957 5.366529 4.118810 28 C 7.357298 7.827931 9.436249 7.675445 5.974248 29 C 6.578295 7.091302 8.324557 6.637842 5.503837 30 C 7.539264 8.004399 9.437789 7.695826 6.303773 31 C 8.913466 9.327034 10.736864 9.001218 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761541 1.089995 2.830885 4.230411 3.119039 35 H 2.164246 4.180701 3.539694 1.090966 2.741551 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615291 6.464016 41 H 5.625597 5.710283 3.426299 5.386969 7.024529 42 H 5.083813 2.871087 3.914106 6.384890 5.612511 43 H 4.945662 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979344 45 H 6.352985 6.869378 8.599112 6.911007 4.857617 46 H 4.562622 5.229507 6.210441 4.602979 3.710317 47 H 8.297153 8.727908 10.419692 8.651801 6.871306 48 H 7.041767 7.527626 8.575415 6.965485 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736473 4.287127 6.820661 4.493864 4.968104 22 C 6.653916 7.288713 1.372863 8.006424 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912107 7.791933 1.469603 9.262372 9.160181 25 C 4.871493 4.318856 7.248282 5.537533 5.044201 26 C 9.122901 9.148626 2.509623 10.487859 10.513873 27 C 8.113218 7.573742 2.480287 9.413066 8.944092 28 C 10.318465 10.142677 3.778293 11.675635 11.520577 29 C 9.433828 8.741770 3.759709 10.716428 10.101462 30 C 10.463305 9.965838 4.270439 11.784951 11.338936 31 C 11.808574 11.183248 5.698989 13.115594 12.546376 32 H 2.737039 3.851303 4.306125 3.966276 4.817533 33 H 4.135216 4.487857 3.620952 5.466216 5.743501 34 H 2.891718 4.126244 4.777530 4.168834 5.120369 35 H 4.553606 3.838188 4.086077 5.572331 4.988975 36 H 3.356489 2.997681 5.341056 4.137364 3.839469 37 H 4.534308 4.626661 4.294593 5.495210 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665864 4.780484 7.093595 4.351207 5.340947 43 H 7.572332 8.327946 2.219235 8.914219 9.580807 44 H 5.757949 4.867454 7.953625 6.318820 5.497747 45 H 9.245014 9.539575 2.743361 10.613040 10.879463 46 H 7.351391 6.614984 2.666938 8.605737 7.973208 47 H 11.249328 11.172311 4.654271 12.615557 12.549182 48 H 9.774623 8.825226 4.627522 11.001996 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036212 8.844039 0.000000 24 C 7.816079 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589255 7.943973 0.000000 26 C 8.863042 3.026007 11.097041 1.402629 9.064716 27 C 7.977563 3.773730 9.755369 1.402182 7.751290 28 C 9.901509 4.408749 12.200889 2.424060 9.890145 29 C 9.114511 4.955438 10.989121 2.424701 8.696908 30 C 10.019949 5.215676 12.157197 2.801043 9.726746 31 C 11.246949 6.620589 13.427234 4.229613 10.804045 32 H 4.930573 4.211798 4.837607 5.685544 6.023354 33 H 3.203504 3.816097 6.126254 4.646938 3.869983 34 H 2.644976 4.592445 5.110263 6.042210 4.134002 35 H 6.390872 4.862535 5.727419 4.886720 6.512243 36 H 6.128962 5.779472 4.315684 6.388862 6.559179 37 H 6.991045 4.636390 5.931116 5.351718 7.578699 38 H 3.677387 5.656744 5.119683 5.614992 3.141404 39 H 4.677427 7.270708 3.372761 7.413559 4.267019 40 H 5.003101 8.507863 2.161972 9.978240 6.284226 41 H 5.755409 9.427341 2.144303 9.832595 5.512394 42 H 1.081213 6.934016 5.131905 8.204499 3.148262 43 H 7.602780 1.080661 9.815387 2.947048 8.461793 44 H 3.134150 8.477146 6.176377 8.508752 1.081417 45 H 9.016640 2.729468 11.340674 2.164275 9.445077 46 H 7.369796 4.037323 8.850014 2.145964 7.037008 47 H 10.756248 5.069346 13.191306 3.407429 10.805186 48 H 9.440274 5.897362 11.142510 3.408302 8.796331 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724737 4.959225 6.826976 6.196964 7.035121 34 H 7.067270 6.504680 8.287817 7.812280 8.621879 35 H 6.224131 4.673029 7.163239 5.859150 7.011351 36 H 7.682963 6.353541 8.740561 7.592826 8.705903 37 H 6.511209 5.540312 7.606926 6.790560 7.733324 38 H 6.937308 5.272637 7.792674 6.348974 7.540680 39 H 8.799838 7.016084 9.685940 8.091636 9.375342 40 H 11.144916 10.237292 12.381622 11.568077 12.580700 41 H 11.211659 9.485831 12.145388 10.565209 11.855813 42 H 9.183108 8.526863 10.302004 9.719778 10.551014 43 H 2.918821 4.319599 4.254083 5.319530 5.296676 44 H 9.628679 8.166182 10.342530 8.990583 10.053485 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352634 3.259404 0.000000 34 H 9.983705 2.602147 1.779799 0.000000 35 H 8.252692 3.058808 4.254767 4.738209 0.000000 36 H 9.984347 2.498501 4.713484 4.524662 1.776397 37 H 9.041626 2.475764 4.854599 4.871502 1.774394 38 H 8.708371 4.031755 2.590986 3.460236 3.479937 39 H 10.524016 4.309877 4.524475 4.584989 3.530562 40 H 13.938086 4.492685 6.144220 4.648776 6.444197 41 H 13.000193 5.796709 6.597035 6.121140 5.549546 42 H 11.824305 4.890383 3.588088 2.544640 6.823657 43 H 6.630903 5.145045 4.654733 5.372545 5.919675 44 H 11.034013 6.955120 4.763839 5.186170 7.107922 45 H 4.580171 6.837140 5.914354 7.076205 6.693339 46 H 4.596625 5.569430 4.485382 6.007387 3.808843 47 H 2.673788 8.950452 7.708638 9.122310 8.185002 48 H 2.674430 8.045500 6.697109 8.343815 6.072760 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813902 0.000000 39 H 3.150825 4.694772 2.413518 0.000000 40 H 4.942857 6.142398 6.049010 4.950044 0.000000 41 H 4.508292 6.276449 4.768307 2.500100 4.298667 42 H 6.392826 7.164349 4.507443 5.345868 4.639842 43 H 6.815959 5.598574 6.650151 8.331182 9.347671 44 H 7.242554 8.325090 3.665314 4.650121 7.100203 45 H 7.997232 6.729823 7.455337 9.302934 11.181106 46 H 5.517892 4.921048 4.374407 6.001139 9.482337 47 H 9.728437 8.524090 8.818572 10.742203 13.283598 48 H 7.835703 7.199012 6.444909 8.069143 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472525 7.597200 0.000000 44 H 5.775712 4.165362 9.283995 0.000000 45 H 11.649131 9.214077 2.256006 10.091579 0.000000 46 H 8.468156 7.982792 4.790295 7.426872 4.295988 47 H 13.195835 11.109450 4.703400 11.264594 2.453586 48 H 10.510206 10.134622 6.341531 8.971566 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338011409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2823 2623. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2416 764. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000669 -0.000002704 -0.000001920 2 9 0.000000404 -0.000002027 -0.000000256 3 9 -0.000000302 0.000001260 0.000000366 4 8 -0.000000283 0.000001342 0.000000586 5 7 0.000000046 -0.000000707 0.000002600 6 7 -0.000000083 -0.000000241 -0.000001347 7 7 -0.000000316 0.000000266 0.000003677 8 7 -0.000000194 -0.000000806 0.000004912 9 7 -0.000000375 0.000002041 -0.000000723 10 6 -0.000000089 0.000000088 0.000000296 11 6 0.000000149 -0.000000341 -0.000001406 12 6 0.000000201 -0.000001137 0.000001261 13 6 -0.000000091 0.000000348 0.000000261 14 6 -0.000000133 0.000000981 -0.000002394 15 6 0.000000143 -0.000000935 -0.000001525 16 6 0.000000210 -0.000000591 -0.000000214 17 6 -0.000000334 0.000001747 0.000000619 18 6 0.000000498 -0.000001077 -0.000001353 19 6 -0.000000040 -0.000000411 -0.000000061 20 6 -0.000000413 0.000002074 0.000000601 21 6 0.000000426 -0.000001880 0.000003553 22 6 0.000000446 -0.000002475 -0.000001792 23 6 -0.000000129 0.000000968 0.000000489 24 6 0.000000117 -0.000000407 -0.000001372 25 6 0.000000079 0.000000196 0.000004386 26 6 0.000000307 -0.000001155 -0.000001616 27 6 -0.000000159 0.000001000 -0.000000903 28 6 0.000000123 -0.000000523 -0.000001546 29 6 -0.000000228 0.000001637 -0.000000708 30 6 -0.000000051 0.000000883 -0.000001032 31 6 -0.000000395 0.000001507 -0.000000799 32 1 0.000000314 -0.000001185 -0.000001739 33 1 0.000000169 -0.000001297 0.000001271 34 1 0.000000421 -0.000002140 0.000000890 35 1 -0.000000285 0.000001770 -0.000002135 36 1 -0.000000185 0.000001364 -0.000002386 37 1 0.000000003 0.000000609 -0.000003559 38 1 -0.000000296 0.000001323 0.000001597 39 1 -0.000000559 0.000002583 0.000000756 40 1 0.000000280 -0.000001237 -0.000000175 41 1 -0.000000645 0.000003138 0.000000864 42 1 0.000000374 -0.000002571 0.000003251 43 1 0.000000716 -0.000003327 -0.000002005 44 1 -0.000000432 0.000001149 0.000005456 45 1 0.000000514 -0.000002273 -0.000001953 46 1 -0.000000311 0.000001596 -0.000000718 47 1 0.000000263 -0.000001157 -0.000001653 48 1 -0.000000547 0.000002733 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005456 RMS 0.000001491 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 0.000000046 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -4.23D-11 DEPred=-5.15D-12 R= 8.22D+00 Trust test= 8.22D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00150 0.00280 0.00362 0.00551 Eigenvalues --- 0.00565 0.00988 0.01247 0.01508 0.01515 Eigenvalues --- 0.01818 0.01924 0.01968 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02163 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02212 0.02232 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02479 Eigenvalues --- 0.02521 0.02587 0.02916 0.03890 0.04361 Eigenvalues --- 0.04903 0.04962 0.05531 0.05621 0.05695 Eigenvalues --- 0.05857 0.05919 0.06530 0.06712 0.07025 Eigenvalues --- 0.07533 0.08162 0.08596 0.09370 0.12397 Eigenvalues --- 0.14614 0.14872 0.15812 0.15969 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16016 Eigenvalues --- 0.16025 0.16099 0.16122 0.16969 0.17434 Eigenvalues --- 0.17925 0.18884 0.20305 0.21971 0.22256 Eigenvalues --- 0.22768 0.22967 0.23423 0.23921 0.24216 Eigenvalues --- 0.24271 0.24718 0.24856 0.24982 0.25009 Eigenvalues --- 0.25152 0.25770 0.25886 0.26740 0.27511 Eigenvalues --- 0.28473 0.28950 0.29494 0.30485 0.31353 Eigenvalues --- 0.32856 0.33123 0.34093 0.34449 0.34515 Eigenvalues --- 0.34539 0.34584 0.34860 0.35097 0.35344 Eigenvalues --- 0.35404 0.35424 0.35446 0.35473 0.35544 Eigenvalues --- 0.35605 0.35663 0.35797 0.35994 0.36034 Eigenvalues --- 0.36383 0.41253 0.41956 0.42458 0.42797 Eigenvalues --- 0.43011 0.44475 0.45271 0.45708 0.46333 Eigenvalues --- 0.46755 0.47061 0.47607 0.47700 0.47867 Eigenvalues --- 0.48846 0.49125 0.49912 0.50499 0.52568 Eigenvalues --- 0.53458 0.54263 0.56380 0.57122 0.61670 Eigenvalues --- 0.64408 0.66914 1.26590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.91573211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23886 0.76114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 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2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 -0.00000 0.00000 1.39527 D8 3.10393 0.00000 -0.00000 0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00001 0.00000 -0.00000 2.10651 D14 -2.09125 -0.00000 -0.00001 0.00000 -0.00000 -2.09125 D15 -0.03081 -0.00000 -0.00001 0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 -0.00000 0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 -0.00000 0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 0.00000 0.04491 D20 -0.00684 -0.00000 -0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 0.00000 0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.766811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570916 2 9 0 -3.564819 -1.109985 1.739310 3 9 0 -6.999553 -1.094721 -1.432814 4 8 0 -0.861948 0.278066 -1.256852 5 7 0 -2.124833 2.034346 0.723238 6 7 0 1.547883 -1.024380 0.235679 7 7 0 -1.821424 2.733846 -0.390118 8 7 0 -3.503555 3.733393 0.726731 9 7 0 8.642974 0.946352 -1.673443 10 6 0 -1.552120 -0.212994 -0.137303 11 6 0 -0.886020 -1.565479 0.263589 12 6 0 -1.425656 0.802111 1.021572 13 6 0 -3.028448 -0.454668 -0.474034 14 6 0 -0.803085 -2.517107 -0.931038 15 6 0 0.477277 -1.386080 0.874173 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505741 -0.250982 -1.770247 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109807 0.177560 20 6 0 -4.837588 -0.460819 -2.112654 21 6 0 -3.129638 2.640724 1.372365 22 6 0 2.400713 -1.306950 2.367874 23 6 0 -5.712832 -0.887138 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678050 3.740846 -0.344506 26 6 0 5.121881 -0.592206 1.253825 27 6 0 4.010142 -0.145538 -0.841785 28 6 0 6.330826 -0.203679 0.702317 29 6 0 5.214317 0.244634 -1.404738 30 6 0 6.383949 0.218549 -0.633788 31 6 0 7.629339 0.619721 -1.207266 32 1 0 -1.530003 -2.010458 1.028549 33 1 0 -0.367219 1.031179 1.170263 34 1 0 -1.840320 0.404087 1.947703 35 1 0 -0.145410 -2.104228 -1.697330 36 1 0 -1.793420 -2.677833 -1.364718 37 1 0 -0.405318 -3.484080 -0.612466 38 1 0 -1.056709 1.232906 -1.319137 39 1 0 -2.797721 0.074436 -2.524080 40 1 0 -5.986095 -1.444432 0.944386 41 1 0 -5.196004 -0.299715 -3.123036 42 1 0 -3.543977 2.261822 2.296366 43 1 0 3.083538 -1.339311 3.204851 44 1 0 -2.698151 4.503510 -1.110928 45 1 0 5.101916 -0.923657 2.286741 46 1 0 3.099326 -0.127598 -1.429634 47 1 0 7.236899 -0.227397 1.298233 48 1 0 5.255680 0.571025 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119503 4.804411 7 N 5.922095 4.727466 6.523661 2.775370 1.349415 8 N 7.145108 4.948473 6.340056 4.780374 2.188069 9 N 9.346512 12.841558 15.776962 9.537489 11.084831 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377396 2.814713 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793659 6.066202 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127950 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123666 5.183636 6.606412 25 C 7.063498 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547296 7.726265 27 C 4.971127 8.060536 11.066329 4.908053 6.696202 28 C 6.074675 9.991023 13.529661 7.470370 8.746849 29 C 6.288426 9.423018 12.287118 6.078157 7.848215 30 C 6.761767 10.313805 13.471497 7.272880 8.805567 31 C 8.186359 11.703990 14.730739 8.498303 10.043500 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269599 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379226 4.948876 6.933134 2.526415 5.187009 36 H 4.785422 3.902690 5.441939 3.101065 5.164690 37 H 3.825407 4.598872 7.061582 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417577 6.092139 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171675 6.683345 44 H 7.998420 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686006 12.661354 7.040516 7.963682 46 H 4.900508 7.444335 10.145082 3.985738 6.049851 47 H 6.774614 10.846687 14.521964 8.507367 9.648219 48 H 7.112148 9.903592 12.408741 6.237588 8.161489 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693254 12.691201 0.000000 10 C 3.226062 2.969900 4.486493 10.375150 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577098 2.425098 3.605136 10.424070 1.545775 13 C 4.665947 3.410362 4.382626 11.816240 1.533407 14 C 3.019356 5.376069 7.007816 10.088346 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650959 12.916640 2.574844 17 C 5.491903 3.694710 4.702143 12.207958 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193972 14.212604 3.864356 20 C 6.826896 4.719137 5.237667 13.560921 3.841579 21 C 6.050144 2.196917 1.323096 12.277713 3.593239 22 C 2.313746 6.462275 7.934658 7.770163 4.805989 23 C 7.388678 5.366279 5.446554 14.482746 4.329510 24 C 2.452232 6.701660 8.602778 5.392137 5.542896 25 C 6.395507 1.322853 1.352428 11.736305 4.116249 26 C 3.741238 7.872398 9.663684 4.830544 6.827981 27 C 2.827722 6.519357 8.600116 4.831874 5.607103 28 C 4.875228 8.733937 10.593214 3.508965 7.927539 29 C 4.212375 7.531752 9.628909 3.510028 6.899310 30 C 5.068370 8.585699 10.581487 2.591095 7.963285 31 C 6.462915 9.718754 11.720778 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960808 2.729208 4.163566 9.448674 2.159093 34 H 4.056040 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157585 9.302812 2.826532 36 H 4.057028 5.498808 6.957193 11.052074 2.764092 37 H 3.253379 6.381019 7.967712 10.130449 3.498705 38 H 3.781097 1.923717 4.052785 9.710380 1.932044 39 H 5.263833 3.546746 4.945092 11.505361 2.707553 40 H 7.578888 6.048421 5.746325 15.052526 4.727222 41 H 7.568760 5.297087 5.826753 13.970373 4.711690 42 H 6.400984 3.226019 2.151955 12.884550 4.001869 43 H 3.357589 7.319363 8.675437 7.741405 5.824766 44 H 7.099275 2.102362 2.149127 11.899197 4.950428 45 H 4.104650 8.274995 9.908374 5.631970 7.117388 46 H 2.446315 5.786383 7.947024 5.651977 4.828391 47 H 5.842013 9.678466 11.461755 3.490787 8.905494 48 H 4.841935 7.678482 9.835827 3.492843 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698381 8.332603 6.601825 4.727231 27 C 5.216367 5.823920 7.054966 5.366512 4.118810 28 C 7.357299 7.827934 9.436249 7.675447 5.974248 29 C 6.578293 7.091333 8.324566 6.637825 5.503836 30 C 7.539263 8.004417 9.437794 7.695818 6.303773 31 C 8.913465 9.327054 10.736869 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615287 6.464018 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352988 6.869362 8.599107 6.911021 4.857619 46 H 4.562618 5.229554 6.210455 4.602951 3.710316 47 H 8.297155 8.727904 10.419690 8.651807 6.871307 48 H 7.041764 7.527668 8.575428 6.965461 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287124 6.820669 4.493862 4.968100 22 C 6.653917 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318855 7.248287 5.537533 5.044199 26 C 9.122901 9.148623 2.509623 10.487860 10.513870 27 C 8.113227 7.573748 2.480287 9.413073 8.944095 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433838 8.741776 3.759709 10.716435 10.101465 30 C 10.463311 9.965840 4.270439 11.784955 11.338936 31 C 11.808581 11.183250 5.698989 13.115599 12.546377 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620959 5.466216 5.743500 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553602 3.838184 4.086077 5.572325 4.988970 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534306 4.626662 4.294590 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780480 7.093605 4.351204 5.340942 43 H 7.572333 8.327944 2.219236 8.914221 9.580806 44 H 5.757950 4.867453 7.953629 6.318821 5.497745 45 H 9.245011 9.539570 2.743362 10.613038 10.879459 46 H 7.351404 6.614994 2.666938 8.605747 7.973215 47 H 11.249327 11.172307 4.654271 12.615557 12.549178 48 H 9.774636 8.825234 4.627522 11.002005 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816095 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589255 7.943986 0.000000 26 C 8.863039 3.026007 11.097040 1.402629 9.064708 27 C 7.977605 3.773731 9.755373 1.402182 7.751335 28 C 9.901514 4.408750 12.200888 2.424060 9.890145 29 C 9.114557 4.955439 10.989125 2.424701 8.696957 30 C 10.019976 5.215677 12.157199 2.801044 9.726772 31 C 11.246980 6.620590 13.427236 4.229613 10.804076 32 H 4.930572 4.211798 4.837610 5.685544 6.023354 33 H 3.203504 3.816093 6.126253 4.646952 3.869982 34 H 2.644976 4.592446 5.110263 6.042222 4.134002 35 H 6.390870 4.862538 5.727413 4.886717 6.512242 36 H 6.128960 5.779473 4.315680 6.388859 6.559180 37 H 6.991044 4.636392 5.931115 5.351709 7.578699 38 H 3.677387 5.656738 5.119683 5.614996 3.141404 39 H 4.677423 7.270705 3.372761 7.413559 4.267016 40 H 5.003100 8.507866 2.161972 9.978243 6.284227 41 H 5.755405 9.427339 2.144303 9.832594 5.512392 42 H 1.081213 6.934017 5.131900 8.204516 3.148262 43 H 7.602779 1.080661 9.815388 2.947049 8.461787 44 H 3.134150 8.477141 6.176377 8.508764 1.081417 45 H 9.016617 2.729467 11.340672 2.164276 9.445048 46 H 7.369858 4.037325 8.850021 2.145964 7.037076 47 H 10.756241 5.069345 13.191304 3.407429 10.805173 48 H 9.440336 5.897364 11.142516 3.408302 8.796401 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516128 8.388234 33 H 5.724734 4.959264 6.826980 6.197002 7.035143 34 H 7.067270 6.504709 8.287822 7.812310 8.621898 35 H 6.224138 4.673012 7.163242 5.859133 7.011344 36 H 7.682968 6.353527 8.740563 7.592811 8.705897 37 H 6.511215 5.540283 7.606926 6.790531 7.733309 38 H 6.937301 5.272661 7.792671 6.348998 7.540690 39 H 8.799834 7.016089 9.685936 8.091641 9.375342 40 H 11.144918 10.237299 12.381624 11.568084 12.580705 41 H 11.211656 9.485832 12.145385 10.565210 11.855812 42 H 9.183108 8.526905 10.302011 9.719822 10.551042 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628669 8.166228 10.342529 8.990634 10.053511 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352658 3.259402 0.000000 34 H 9.983725 2.602147 1.779798 0.000000 35 H 8.252684 3.058808 4.254770 4.738210 0.000000 36 H 9.984339 2.498500 4.713485 4.524661 1.776397 37 H 9.041609 2.475764 4.854600 4.871503 1.774394 38 H 8.708383 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530559 40 H 13.938092 4.492686 6.144220 4.648776 6.444191 41 H 13.000192 5.796712 6.597035 6.121139 5.549541 42 H 11.824337 4.890381 3.588089 2.544640 6.823655 43 H 6.630905 5.145045 4.654728 5.372545 5.919678 44 H 11.034045 6.955121 4.763838 5.186170 7.107922 45 H 4.580171 6.837143 5.914334 7.076192 6.693355 46 H 4.596624 5.569426 4.485439 6.007428 3.808811 47 H 2.673788 8.950453 7.708632 9.122308 8.185010 48 H 2.674431 8.045496 6.697159 8.343854 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942850 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345864 4.639839 43 H 6.815960 5.598577 6.650144 8.331179 9.347674 44 H 7.242556 8.325091 3.665314 4.650119 7.100204 45 H 7.997245 6.729844 7.455319 9.302927 11.181106 46 H 5.517868 4.921002 4.374449 6.001149 9.482347 47 H 9.728443 8.524098 8.818563 10.742197 13.283598 48 H 7.835681 7.198972 6.444945 8.069151 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649127 9.214057 2.256002 10.091548 0.000000 46 H 8.468160 7.982849 4.790298 7.426942 4.295989 47 H 13.195831 11.109446 4.703399 11.264580 2.453585 48 H 10.510208 10.134682 6.341534 8.971639 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334596749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3394 465. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2819 2627. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000571 -0.000002748 -0.000001844 2 9 0.000000390 -0.000001995 -0.000000380 3 9 -0.000000271 0.000001266 0.000000393 4 8 -0.000000247 0.000001289 0.000000564 5 7 0.000000153 -0.000000960 0.000002724 6 7 0.000000087 -0.000000226 -0.000001259 7 7 -0.000000157 0.000000378 0.000003337 8 7 0.000000102 -0.000000929 0.000004734 9 7 -0.000000366 0.000002068 -0.000000723 10 6 -0.000000011 0.000000081 0.000000173 11 6 0.000000119 -0.000000360 -0.000001382 12 6 0.000000205 -0.000001193 0.000001246 13 6 -0.000000078 0.000000383 0.000000269 14 6 -0.000000114 0.000000953 -0.000002418 15 6 0.000000284 -0.000000899 -0.000001546 16 6 0.000000157 -0.000000671 0.000000072 17 6 -0.000000392 0.000001749 0.000000510 18 6 0.000000217 -0.000001069 -0.000001559 19 6 0.000000063 -0.000000394 0.000000023 20 6 -0.000000417 0.000002070 0.000000610 21 6 0.000000114 -0.000001465 0.000003533 22 6 0.000000568 -0.000002455 -0.000001828 23 6 -0.000000199 0.000000991 0.000000332 24 6 0.000000088 -0.000000424 -0.000001332 25 6 -0.000000293 0.000000259 0.000004751 26 6 0.000000327 -0.000001189 -0.000001599 27 6 -0.000000162 0.000001032 -0.000000936 28 6 0.000000172 -0.000000537 -0.000001537 29 6 -0.000000249 0.000001663 -0.000000697 30 6 -0.000000113 0.000000880 -0.000001029 31 6 -0.000000367 0.000001493 -0.000000805 32 1 0.000000272 -0.000001174 -0.000001725 33 1 0.000000223 -0.000001281 0.000001267 34 1 0.000000383 -0.000002165 0.000000932 35 1 -0.000000280 0.000001785 -0.000002127 36 1 -0.000000200 0.000001371 -0.000002389 37 1 -0.000000008 0.000000619 -0.000003540 38 1 -0.000000328 0.000001347 0.000001635 39 1 -0.000000531 0.000002575 0.000000760 40 1 0.000000248 -0.000001235 -0.000000181 41 1 -0.000000641 0.000003130 0.000000876 42 1 0.000000402 -0.000002619 0.000003287 43 1 0.000000728 -0.000003340 -0.000001973 44 1 -0.000000377 0.000001047 0.000005480 45 1 0.000000509 -0.000002303 -0.000001959 46 1 -0.000000298 0.000001616 -0.000000686 47 1 0.000000268 -0.000001177 -0.000001665 48 1 -0.000000549 0.000002763 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001491 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 0.000000021 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 2.50D-11 DEPred=-1.77D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00207 0.00279 0.00363 0.00526 Eigenvalues --- 0.00561 0.00985 0.01244 0.01495 0.01519 Eigenvalues --- 0.01819 0.01920 0.01959 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02157 0.02175 0.02190 Eigenvalues --- 0.02195 0.02206 0.02211 0.02228 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02313 0.02475 Eigenvalues --- 0.02520 0.02589 0.02916 0.03873 0.04396 Eigenvalues --- 0.04866 0.04944 0.05523 0.05616 0.05695 Eigenvalues --- 0.05851 0.05905 0.06506 0.06713 0.07005 Eigenvalues --- 0.07531 0.08100 0.08596 0.09355 0.12197 Eigenvalues --- 0.14285 0.14601 0.15815 0.15969 0.15977 Eigenvalues --- 0.16000 0.16003 0.16006 0.16011 0.16014 Eigenvalues --- 0.16016 0.16098 0.16117 0.16947 0.17449 Eigenvalues --- 0.17888 0.18874 0.20188 0.21970 0.22273 Eigenvalues --- 0.22758 0.22908 0.23429 0.23851 0.24219 Eigenvalues --- 0.24283 0.24714 0.24858 0.24976 0.25007 Eigenvalues --- 0.25130 0.25755 0.25887 0.26686 0.27528 Eigenvalues --- 0.28422 0.28890 0.29459 0.30408 0.31259 Eigenvalues --- 0.32801 0.33118 0.34186 0.34448 0.34515 Eigenvalues --- 0.34551 0.34588 0.34857 0.35086 0.35265 Eigenvalues --- 0.35401 0.35421 0.35436 0.35474 0.35542 Eigenvalues --- 0.35601 0.35660 0.35782 0.35988 0.36031 Eigenvalues --- 0.36461 0.41246 0.41940 0.42459 0.42732 Eigenvalues --- 0.42957 0.44526 0.45190 0.45693 0.46325 Eigenvalues --- 0.46754 0.47083 0.47589 0.47689 0.47833 Eigenvalues --- 0.48866 0.49106 0.49953 0.50449 0.52578 Eigenvalues --- 0.53459 0.54259 0.56259 0.57093 0.61642 Eigenvalues --- 0.64376 0.67006 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.13787467D-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: 0.65172 0.34828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 -0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 -0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 -0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 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0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.059176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704274 2.570922 2 9 0 -3.564822 -1.109988 1.739309 3 9 0 -6.999548 -1.094729 -1.432824 4 8 0 -0.861947 0.278071 -1.256847 5 7 0 -2.124840 2.034348 0.723241 6 7 0 1.547885 -1.024377 0.235681 7 7 0 -1.821428 2.733850 -0.390114 8 7 0 -3.503568 3.733390 0.726728 9 7 0 8.642977 0.946337 -1.673452 10 6 0 -1.552120 -0.212991 -0.137299 11 6 0 -0.886019 -1.565474 0.263594 12 6 0 -1.425662 0.802115 1.021576 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803082 -2.517103 -0.931033 15 6 0 0.477279 -1.386073 0.874178 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505737 -0.250982 -1.770248 18 6 0 2.648437 -0.970084 1.060240 19 6 0 -5.297760 -1.109812 0.177555 20 6 0 -4.837583 -0.460821 -2.112658 21 6 0 -3.129651 2.640722 1.372363 22 6 0 2.400715 -1.306938 2.367877 23 6 0 -5.712829 -0.887143 -1.126581 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678058 3.740847 -0.344505 26 6 0 5.121886 -0.592219 1.253819 27 6 0 4.010142 -0.145529 -0.841783 28 6 0 6.330832 -0.203696 0.702309 29 6 0 5.214317 0.244640 -1.404738 30 6 0 6.383952 0.218542 -0.633793 31 6 0 7.629343 0.619709 -1.207272 32 1 0 -1.530001 -2.010454 1.028554 33 1 0 -0.367225 1.031184 1.170270 34 1 0 -1.840327 0.404089 1.947706 35 1 0 -0.145409 -2.104224 -1.697326 36 1 0 -1.793417 -2.677832 -1.364711 37 1 0 -0.405313 -3.484075 -0.612460 38 1 0 -1.056709 1.232911 -1.319132 39 1 0 -2.797717 0.074438 -2.524078 40 1 0 -5.986096 -1.444439 0.944378 41 1 0 -5.195997 -0.299718 -3.123041 42 1 0 -3.543993 2.261817 2.296362 43 1 0 3.083540 -1.339295 3.204855 44 1 0 -2.698157 4.503510 -1.110927 45 1 0 5.101923 -0.923680 2.286732 46 1 0 3.099323 -0.127578 -1.429628 47 1 0 7.236907 -0.227426 1.298221 48 1 0 5.255678 0.571039 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064530 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709045 3.119503 4.804417 7 N 5.922089 4.727467 6.523663 2.775370 1.349415 8 N 7.145105 4.948472 6.340052 4.780372 2.188069 9 N 9.346512 12.841564 15.776959 9.537490 11.084845 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091199 6.377392 2.814714 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387433 5.650164 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946302 3.793658 6.066198 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127946 5.860859 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630069 11.123665 5.183635 6.606421 25 C 7.063493 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715657 12.425769 6.547298 7.726281 27 C 4.971127 8.060539 11.066326 4.908051 6.696205 28 C 6.074675 9.991030 13.529662 7.470372 8.746866 29 C 6.288426 9.423021 12.287115 6.078155 7.848221 30 C 6.761767 10.313811 13.471496 7.272880 8.805580 31 C 8.186359 11.703995 14.730737 8.498304 10.043514 32 H 2.768740 2.335917 6.067362 3.302529 4.099692 33 H 3.269593 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948873 6.933127 2.526415 5.187009 36 H 4.785423 3.902685 5.441935 3.101069 5.164690 37 H 3.825411 4.598870 7.061580 3.844150 5.932442 38 H 5.198049 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933470 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850982 3.417574 6.092133 4.873799 2.130833 43 H 2.446576 6.811837 11.101195 6.171670 6.683345 44 H 7.998415 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686015 12.661357 7.040518 7.963701 46 H 4.900507 7.444335 10.145077 3.985733 6.049847 47 H 6.774614 10.846696 14.521965 8.507369 9.648240 48 H 7.112147 9.903594 12.408736 6.237586 8.161491 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956626 2.253000 0.000000 9 N 7.607157 10.693266 12.691221 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424081 1.545775 13 C 4.665948 3.410363 4.382623 11.816241 1.533407 14 C 3.019354 5.376069 7.007814 10.088342 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293475 4.650957 12.916643 2.574844 17 C 5.491902 3.694711 4.702139 12.207957 2.546485 18 C 1.376248 5.983505 7.751197 6.861506 4.433053 19 C 6.846425 5.213527 5.193969 14.212605 3.864356 20 C 6.826894 4.719139 5.237663 13.560918 3.841579 21 C 6.050151 2.196917 1.323096 12.277732 3.593238 22 C 2.313746 6.462273 7.934661 7.770162 4.805989 23 C 7.388677 5.366281 5.446550 14.482744 4.329510 24 C 2.452232 6.701667 8.602790 5.392137 5.542898 25 C 6.395511 1.322852 1.352428 11.736321 4.116249 26 C 3.741237 7.872412 9.663705 4.830544 6.827985 27 C 2.827723 6.519358 8.600121 4.831874 5.607103 28 C 4.875227 8.733951 10.593237 3.508965 7.927544 29 C 4.212376 7.531755 9.628917 3.510028 6.899311 30 C 5.068370 8.585710 10.581504 2.591095 7.963288 31 C 6.462915 9.718766 11.720797 1.162525 9.281028 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960817 2.729207 4.163567 9.448688 2.159093 34 H 4.056048 3.300537 3.916810 11.104345 2.193421 35 H 2.787441 5.284392 7.157583 9.302808 2.826532 36 H 4.057027 5.498811 6.957190 11.052070 2.764092 37 H 3.253374 6.381020 7.967711 10.130440 3.498705 38 H 3.781097 1.923717 4.052784 9.710385 1.932044 39 H 5.263831 3.546747 4.945087 11.505358 2.707553 40 H 7.578889 6.048423 5.746323 15.052529 4.727222 41 H 7.568758 5.297088 5.826748 13.970368 4.711690 42 H 6.400992 3.226019 2.151955 12.884571 4.001867 43 H 3.357589 7.319359 8.675439 7.741404 5.824765 44 H 7.099279 2.102362 2.149127 11.899212 4.950428 45 H 4.104649 8.275012 9.908400 5.631970 7.117394 46 H 2.446317 5.786376 7.947020 5.651977 4.828388 47 H 5.842012 9.678485 11.461783 3.490787 8.905500 48 H 4.841936 7.678481 9.835829 3.492842 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443024 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571847 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566003 7.039518 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698394 8.332606 6.601818 4.727231 27 C 5.216368 5.823924 7.054965 5.366512 4.118810 28 C 7.357299 7.827948 9.436252 7.675440 5.974248 29 C 6.578293 7.091340 8.324566 6.637824 5.503837 30 C 7.539263 8.004428 9.437795 7.695814 6.303773 31 C 8.913465 9.327065 10.736871 9.001204 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577594 34 H 2.761543 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979343 45 H 6.352987 6.869378 8.599111 6.911013 4.857618 46 H 4.562620 5.229552 6.210452 4.602955 3.710317 47 H 8.297154 8.727920 10.419694 8.651799 6.871307 48 H 7.041765 7.527671 8.575426 6.965462 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287119 6.820677 4.493859 4.968095 22 C 6.653920 7.288710 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791933 1.469603 9.262377 9.160179 25 C 4.871493 4.318853 7.248291 5.537533 5.044197 26 C 9.122906 9.148623 2.509623 10.487864 10.513870 27 C 8.113228 7.573744 2.480287 9.413073 8.944091 28 C 10.318472 10.142675 3.778293 11.675640 11.520575 29 C 9.433838 8.741772 3.759709 10.716434 10.101461 30 C 10.463314 9.965838 4.270439 11.784957 11.338934 31 C 11.808584 11.183248 5.698989 13.115601 12.546374 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553598 3.838180 4.086076 5.572320 4.988964 36 H 3.356480 2.997682 5.341053 4.137353 3.839467 37 H 4.534305 4.626661 4.294586 5.495206 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665857 4.780475 7.093615 4.351198 5.340936 43 H 7.572336 8.327943 2.219235 8.914225 9.580806 44 H 5.757950 4.867452 7.953632 6.318822 5.497745 45 H 9.245017 9.539571 2.743362 10.613044 10.879460 46 H 7.351402 6.614988 2.666938 8.605744 7.973209 47 H 11.249333 11.172308 4.654271 12.615562 12.549179 48 H 9.774635 8.825230 4.627522 11.002003 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816107 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943994 0.000000 26 C 8.863060 3.026007 11.097042 1.402629 9.064725 27 C 7.977611 3.773731 9.755371 1.402182 7.751337 28 C 9.901536 4.408750 12.200889 2.424060 9.890164 29 C 9.114565 4.955439 10.989123 2.424701 8.696962 30 C 10.019993 5.215677 12.157199 2.801044 9.726785 31 C 11.246998 6.620590 13.427235 4.229613 10.804091 32 H 4.930570 4.211798 4.837612 5.685544 6.023353 33 H 3.203505 3.816094 6.126253 4.646963 3.869982 34 H 2.644976 4.592450 5.110263 6.042232 4.134002 35 H 6.390868 4.862539 5.727407 4.886714 6.512241 36 H 6.128956 5.779473 4.315676 6.388856 6.559180 37 H 6.991043 4.636392 5.931113 5.351703 7.578698 38 H 3.677386 5.656734 5.119684 5.614997 3.141403 39 H 4.677419 7.270703 3.372761 7.413556 4.267014 40 H 5.003098 8.507870 2.161972 9.978246 6.284228 41 H 5.755400 9.427339 2.144303 9.832591 5.512390 42 H 1.081213 6.934024 5.131894 8.204530 3.148262 43 H 7.602782 1.080661 9.815390 2.947049 8.461785 44 H 3.134150 8.477139 6.176377 8.508771 1.081417 45 H 9.016642 2.729468 11.340675 2.164275 9.445069 46 H 7.369855 4.037324 8.850017 2.145964 7.037069 47 H 10.756268 5.069346 13.191306 3.407429 10.805197 48 H 9.440340 5.897363 11.142512 3.408302 8.796401 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137531 8.072391 7.516128 8.388234 33 H 5.724750 4.959270 6.826997 6.197010 7.035157 34 H 7.067285 6.504715 8.287838 7.812318 8.621910 35 H 6.224132 4.673013 7.163236 5.859133 7.011341 36 H 7.682962 6.353527 8.740557 7.592811 8.705893 37 H 6.511203 5.540282 7.606915 6.790528 7.733301 38 H 6.937306 5.272659 7.792677 6.348998 7.540694 39 H 8.799833 7.016085 9.685935 8.091636 9.375339 40 H 11.144922 10.237300 12.381629 11.568085 12.580708 41 H 11.211654 9.485827 12.145382 10.565204 11.855808 42 H 9.183131 8.526912 10.302035 9.719833 10.551061 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628685 8.166228 10.342546 8.990637 10.053523 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352672 3.259401 0.000000 34 H 9.983738 2.602145 1.779798 0.000000 35 H 8.252680 3.058808 4.254773 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524660 1.776397 37 H 9.041600 2.475765 4.854601 4.871503 1.774394 38 H 8.708388 4.031755 2.590985 3.460236 3.479938 39 H 10.524014 4.309882 4.524474 4.584989 3.530556 40 H 13.938094 4.492687 6.144220 4.648776 6.444186 41 H 13.000187 5.796714 6.597034 6.121139 5.549535 42 H 11.824357 4.890379 3.588091 2.544640 6.823652 43 H 6.630904 5.145045 4.654727 5.372548 5.919679 44 H 11.034059 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914353 7.076210 6.693347 46 H 4.596624 5.569427 4.485439 6.007429 3.808816 47 H 2.673788 8.950452 7.708651 9.122326 8.185003 48 H 2.674430 8.045497 6.697165 8.343859 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150832 4.694774 2.413517 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276448 4.768307 2.500100 4.298667 42 H 6.392817 7.164346 4.507442 5.345859 4.639834 43 H 6.815961 5.598578 6.650139 8.331176 9.347679 44 H 7.242557 8.325090 3.665314 4.650117 7.100206 45 H 7.997237 6.729829 7.455326 9.302927 11.181112 46 H 5.517872 4.921007 4.374442 6.001143 9.482345 47 H 9.728435 8.524084 8.818570 10.742196 13.283604 48 H 7.835683 7.198972 6.444943 8.069145 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472522 7.597208 0.000000 44 H 5.775709 4.165362 9.283985 0.000000 45 H 11.649126 9.214085 2.256005 10.091568 0.000000 46 H 8.468154 7.982849 4.790296 7.426933 4.295989 47 H 13.195829 11.109475 4.703400 11.264602 2.453585 48 H 10.510201 10.134687 6.341533 8.971638 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333354193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2518 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000586 -0.000002756 -0.000001879 2 9 0.000000405 -0.000001992 -0.000000359 3 9 -0.000000253 0.000001271 0.000000407 4 8 -0.000000283 0.000001274 0.000000563 5 7 0.000000086 -0.000000899 0.000002748 6 7 0.000000145 -0.000000212 -0.000001324 7 7 -0.000000157 0.000000336 0.000003326 8 7 0.000000073 -0.000000934 0.000004796 9 7 -0.000000399 0.000002057 -0.000000706 10 6 -0.000000004 0.000000058 0.000000180 11 6 0.000000085 -0.000000310 -0.000001385 12 6 0.000000181 -0.000001160 0.000001254 13 6 -0.000000085 0.000000391 0.000000226 14 6 -0.000000096 0.000000928 -0.000002432 15 6 0.000000250 -0.000000958 -0.000001472 16 6 0.000000110 -0.000000671 0.000000019 17 6 -0.000000361 0.000001745 0.000000566 18 6 0.000000207 -0.000001053 -0.000001527 19 6 0.000000110 -0.000000388 0.000000048 20 6 -0.000000430 0.000002067 0.000000624 21 6 0.000000168 -0.000001548 0.000003576 22 6 0.000000570 -0.000002467 -0.000001818 23 6 -0.000000226 0.000000990 0.000000315 24 6 0.000000122 -0.000000416 -0.000001329 25 6 -0.000000252 0.000000276 0.000004699 26 6 0.000000256 -0.000001195 -0.000001609 27 6 -0.000000191 0.000001004 -0.000000898 28 6 0.000000148 -0.000000578 -0.000001361 29 6 -0.000000382 0.000001646 -0.000000785 30 6 -0.000000183 0.000000865 -0.000001004 31 6 -0.000000126 0.000001570 -0.000000919 32 1 0.000000285 -0.000001165 -0.000001731 33 1 0.000000217 -0.000001280 0.000001271 34 1 0.000000398 -0.000002169 0.000000909 35 1 -0.000000283 0.000001788 -0.000002117 36 1 -0.000000196 0.000001376 -0.000002385 37 1 -0.000000011 0.000000618 -0.000003533 38 1 -0.000000321 0.000001357 0.000001640 39 1 -0.000000525 0.000002573 0.000000760 40 1 0.000000240 -0.000001233 -0.000000194 41 1 -0.000000648 0.000003132 0.000000864 42 1 0.000000417 -0.000002595 0.000003250 43 1 0.000000720 -0.000003335 -0.000001983 44 1 -0.000000376 0.000001057 0.000005463 45 1 0.000000513 -0.000002277 -0.000001973 46 1 -0.000000283 0.000001599 -0.000000690 47 1 0.000000299 -0.000001146 -0.000001668 48 1 -0.000000521 0.000002760 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001490 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 0.000000020 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 9.60D-11 DEPred=-2.06D-12 R=-4.66D+01 Trust test=-4.66D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00182 0.00276 0.00359 0.00544 Eigenvalues --- 0.00562 0.00987 0.01243 0.01510 0.01516 Eigenvalues --- 0.01818 0.01924 0.01969 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02211 0.02232 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02312 0.02478 Eigenvalues --- 0.02521 0.02593 0.02917 0.03890 0.04374 Eigenvalues --- 0.04890 0.04960 0.05530 0.05620 0.05693 Eigenvalues --- 0.05848 0.05915 0.06526 0.06713 0.07022 Eigenvalues --- 0.07535 0.08172 0.08590 0.09368 0.12348 Eigenvalues --- 0.14630 0.14716 0.15808 0.15969 0.15995 Eigenvalues --- 0.16000 0.16003 0.16006 0.16012 0.16015 Eigenvalues --- 0.16024 0.16097 0.16119 0.16971 0.17455 Eigenvalues --- 0.17921 0.18884 0.20269 0.21969 0.22240 Eigenvalues --- 0.22765 0.22931 0.23426 0.23929 0.24189 Eigenvalues --- 0.24273 0.24715 0.24857 0.24977 0.25011 Eigenvalues --- 0.25145 0.25763 0.25887 0.26729 0.27493 Eigenvalues --- 0.28479 0.28924 0.29477 0.30420 0.31348 Eigenvalues --- 0.32835 0.33120 0.33938 0.34449 0.34514 Eigenvalues --- 0.34525 0.34589 0.34860 0.35089 0.35322 Eigenvalues --- 0.35405 0.35422 0.35441 0.35475 0.35544 Eigenvalues --- 0.35594 0.35662 0.35767 0.35994 0.36034 Eigenvalues --- 0.36361 0.41256 0.42017 0.42459 0.42766 Eigenvalues --- 0.42980 0.44552 0.45182 0.45695 0.46321 Eigenvalues --- 0.46751 0.47105 0.47604 0.47693 0.47861 Eigenvalues --- 0.48852 0.49108 0.49933 0.50385 0.52568 Eigenvalues --- 0.53478 0.54237 0.56318 0.57100 0.61693 Eigenvalues --- 0.64380 0.66860 1.26564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.12878741D-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= 7.59661036D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 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0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000028 0.000004 NO Predicted change in Energy=-4.745689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704292 2.570911 2 9 0 -3.564819 -1.109993 1.739307 3 9 0 -6.999553 -1.094716 -1.432817 4 8 0 -0.861949 0.278072 -1.256851 5 7 0 -2.124835 2.034344 0.723247 6 7 0 1.547884 -1.024380 0.235675 7 7 0 -1.821427 2.733848 -0.390107 8 7 0 -3.503557 3.733391 0.726747 9 7 0 8.642978 0.946342 -1.673445 10 6 0 -1.552120 -0.212993 -0.137303 11 6 0 -0.886020 -1.565478 0.263583 12 6 0 -1.425657 0.802108 1.021576 13 6 0 -3.028448 -0.454666 -0.474034 14 6 0 -0.803083 -2.517101 -0.931049 15 6 0 0.477278 -1.386082 0.874168 16 6 0 -3.962272 -0.887630 0.467555 17 6 0 -3.505741 -0.250975 -1.770247 18 6 0 2.648435 -0.970089 1.060236 19 6 0 -5.297761 -1.109808 0.177557 20 6 0 -4.837589 -0.460810 -2.112654 21 6 0 -3.129639 2.640719 1.372377 22 6 0 2.400712 -1.306951 2.367871 23 6 0 -5.712833 -0.887134 -1.126577 24 6 0 3.943317 -0.567492 0.493730 25 6 0 -2.678053 3.740848 -0.344490 26 6 0 5.121874 -0.592167 1.253837 27 6 0 4.010151 -0.145579 -0.841799 28 6 0 6.330820 -0.203642 0.702328 29 6 0 5.214327 0.244590 -1.404752 30 6 0 6.383951 0.218544 -0.633790 31 6 0 7.629343 0.619713 -1.207268 32 1 0 -1.530002 -2.010462 1.028541 33 1 0 -0.367220 1.031176 1.170268 34 1 0 -1.840321 0.404080 1.947705 35 1 0 -0.145410 -2.104219 -1.697339 36 1 0 -1.793418 -2.677827 -1.364728 37 1 0 -0.405315 -3.484076 -0.612481 38 1 0 -1.056710 1.232913 -1.319131 39 1 0 -2.797722 0.074447 -2.524078 40 1 0 -5.986095 -1.444437 0.944381 41 1 0 -5.196005 -0.299702 -3.123036 42 1 0 -3.543978 2.261813 2.296377 43 1 0 3.083535 -1.339316 3.204849 44 1 0 -2.698154 4.503514 -1.110909 45 1 0 5.101903 -0.923582 2.286763 46 1 0 3.099340 -0.127668 -1.429657 47 1 0 7.236888 -0.227329 1.298254 48 1 0 5.255696 0.570949 -2.438529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064529 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329912 8.709046 3.119505 4.804413 7 N 5.922091 4.727466 6.523660 2.775370 1.349415 8 N 7.145103 4.948474 6.340056 4.780374 2.188069 9 N 9.346513 12.841561 15.776964 9.537493 11.084839 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662112 2.957580 6.378895 2.404913 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091202 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830075 3.017313 4.300358 16 C 5.223594 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387436 5.650157 19 C 6.530187 2.332842 2.342995 4.864172 4.500104 20 C 7.395308 4.108404 2.353318 4.133286 4.650501 21 C 5.946299 3.793661 6.066203 4.199685 1.341154 22 C 1.711045 6.001786 10.141757 5.127949 5.860854 23 C 7.489513 3.588442 1.338851 4.990565 4.983032 24 C 3.976364 7.630064 11.123667 5.183638 6.606413 25 C 7.063493 5.353432 6.575903 4.015153 2.087647 26 C 4.700494 8.715645 12.425766 6.547291 7.726246 27 C 4.971127 8.060544 11.066334 4.908066 6.696229 28 C 6.074675 9.991019 13.529660 7.470366 8.746835 29 C 6.288427 9.423025 12.287123 6.078168 7.848241 30 C 6.761768 10.313807 13.471499 7.272883 8.805573 31 C 8.186360 11.703992 14.730741 8.498307 10.043507 32 H 2.768739 2.335918 6.067361 3.302529 4.099693 33 H 3.269595 3.890122 7.435274 2.588982 2.072530 34 H 3.396696 2.304287 6.347597 3.352949 2.058642 35 H 4.379229 4.948876 6.933134 2.526414 5.187009 36 H 4.785423 3.902690 5.441940 3.101066 5.164690 37 H 3.825411 4.598873 7.061584 3.844149 5.932442 38 H 5.198051 4.597158 6.383428 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322616 3.852155 40 H 6.933464 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.753999 5.447362 42 H 5.850977 3.417578 6.092141 4.873801 2.130833 43 H 2.446576 6.811829 11.101191 6.171674 6.683341 44 H 7.998416 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.685996 12.661351 7.040505 7.963646 46 H 4.900508 7.444347 10.145089 3.985762 6.049900 47 H 6.774615 10.846681 14.521961 8.507359 9.648194 48 H 7.112148 9.903603 12.408748 6.237605 8.161530 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693264 12.691212 0.000000 10 C 3.226064 2.969900 4.486494 10.375154 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424076 1.545775 13 C 4.665949 3.410361 4.382627 11.816243 1.533407 14 C 3.019355 5.376068 7.007816 10.088343 2.549511 15 C 1.297959 4.884287 6.486738 8.866183 2.552972 16 C 5.516728 4.293473 4.650961 12.916643 2.574844 17 C 5.491904 3.694708 4.702143 12.207961 2.546485 18 C 1.376248 5.983502 7.751189 6.861506 4.433052 19 C 6.846425 5.213525 5.193973 14.212606 3.864356 20 C 6.826897 4.719136 5.237668 13.560924 3.841579 21 C 6.050146 2.196917 1.323096 12.277722 3.593240 22 C 2.313745 6.462271 7.934653 7.770164 4.805988 23 C 7.388679 5.366278 5.446554 14.482748 4.329510 24 C 2.452232 6.701663 8.602780 5.392138 5.542897 25 C 6.395509 1.322852 1.352428 11.736316 4.116249 26 C 3.741239 7.872379 9.663660 4.830544 6.827975 27 C 2.827720 6.519388 8.600148 4.831875 5.607113 28 C 4.875229 8.733922 10.593196 3.508965 7.927535 29 C 4.212374 7.531782 9.628941 3.510029 6.899320 30 C 5.068370 8.585707 10.581494 2.591095 7.963288 31 C 6.462915 9.718763 11.720787 1.162525 9.281028 32 H 3.327818 4.960440 6.080940 10.933112 2.142563 33 H 2.960810 2.729208 4.163566 9.448681 2.159093 34 H 4.056042 3.300537 3.916810 11.104338 2.193421 35 H 2.787443 5.284390 7.157585 9.302809 2.826532 36 H 4.057028 5.498808 6.957194 11.052071 2.764092 37 H 3.253376 6.381018 7.967713 10.130442 3.498705 38 H 3.781099 1.923716 4.052785 9.710387 1.932044 39 H 5.263835 3.546745 4.945092 11.505364 2.707553 40 H 7.578889 6.048420 5.746326 15.052529 4.727222 41 H 7.568761 5.297085 5.826753 13.970375 4.711690 42 H 6.400986 3.226019 2.151955 12.884558 4.001870 43 H 3.357589 7.319360 8.675432 7.741407 5.824765 44 H 7.099278 2.102362 2.149127 11.899209 4.950428 45 H 4.104653 8.274958 9.908329 5.631969 7.117378 46 H 2.446312 5.786440 7.947081 5.651978 4.828410 47 H 5.842014 9.678439 11.461722 3.490787 8.905486 48 H 4.841933 7.678530 9.835878 3.492843 7.228870 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567538 3.637307 1.396233 3.625457 4.913842 18 C 3.671718 4.443017 5.903104 4.274510 2.218467 19 C 4.436046 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894421 2.531226 3.605674 6.109152 5.428922 22 C 3.911198 4.571842 6.186969 4.755169 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524523 24 C 4.936744 5.565996 7.039518 5.325344 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166257 6.698367 8.332599 6.601835 4.727233 27 C 5.216366 5.823941 7.054974 5.366499 4.118809 28 C 7.357301 7.827924 9.436246 7.675454 5.974249 29 C 6.578291 7.091352 8.324574 6.637813 5.503835 30 C 7.539263 8.004422 9.437796 7.695816 6.303773 31 C 8.913465 9.327059 10.736872 9.001206 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741553 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756996 3.870880 2.129759 3.637644 4.940329 40 H 5.146737 5.084341 3.426255 5.615288 6.464018 41 H 5.625598 5.710281 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914104 6.384889 5.612514 43 H 4.945661 5.448412 7.188402 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979344 45 H 6.352992 6.869335 8.599099 6.911041 4.857622 46 H 4.562615 5.229592 6.210469 4.602924 3.710314 47 H 8.297157 8.727885 10.419683 8.651819 6.871309 48 H 7.041761 7.527698 8.575439 6.965440 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736473 4.287124 6.820668 4.493863 4.968100 22 C 6.653915 7.288710 1.372863 8.006424 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791935 1.469603 9.262376 9.160182 25 C 4.871494 4.318854 7.248286 5.537533 5.044198 26 C 9.122897 9.148620 2.509624 10.487857 10.513868 27 C 8.113234 7.573755 2.480287 9.413079 8.944101 28 C 10.318464 10.142673 3.778293 11.675634 11.520573 29 C 9.433844 8.741782 3.759709 10.716440 10.101471 30 C 10.463313 9.965842 4.270440 11.784957 11.338938 31 C 11.808583 11.183253 5.698990 13.115601 12.546379 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620959 5.466217 5.743500 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553601 3.838184 4.086079 5.572325 4.988969 36 H 3.356485 2.997683 5.341056 4.137360 3.839470 37 H 4.534307 4.626662 4.294590 5.495210 5.570969 38 H 4.016372 2.898824 4.923688 5.070989 4.218224 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665864 4.780481 7.093603 4.351205 5.340943 43 H 7.572331 8.327943 2.219236 8.914219 9.580805 44 H 5.757950 4.867452 7.953629 6.318821 5.497745 45 H 9.245003 9.539564 2.743363 10.613033 10.879455 46 H 7.351416 6.615006 2.666937 8.605757 7.973224 47 H 11.249321 11.172302 4.654272 12.615552 12.549175 48 H 9.774646 8.825244 4.627522 11.002014 10.151114 21 22 23 24 25 21 C 0.000000 22 C 6.867306 0.000000 23 C 5.036209 8.844038 0.000000 24 C 7.816096 2.537486 9.796367 0.000000 25 C 2.088504 7.657090 5.589255 7.943988 0.000000 26 C 8.863018 3.026006 11.097038 1.402629 9.064686 27 C 7.977634 3.773733 9.755379 1.402182 7.751368 28 C 9.901498 4.408750 12.200886 2.424060 9.890128 29 C 9.114585 4.955441 10.989131 2.424702 8.696990 30 C 10.019982 5.215678 12.157201 2.801044 9.726779 31 C 11.246987 6.620591 13.427239 4.229614 10.804086 32 H 4.930573 4.211798 4.837610 5.685544 6.023355 33 H 3.203504 3.816089 6.126253 4.646953 3.869982 34 H 2.644976 4.592442 5.110263 6.042223 4.134003 35 H 6.390870 4.862541 5.727413 4.886717 6.512241 36 H 6.128961 5.779474 4.315681 6.388859 6.559181 37 H 6.991045 4.636394 5.931116 5.351707 7.578699 38 H 3.677387 5.656736 5.119683 5.614998 3.141404 39 H 4.677423 7.270704 3.372761 7.413560 4.267016 40 H 5.003101 8.507864 2.161972 9.978244 6.284228 41 H 5.755405 9.427339 2.144303 9.832595 5.512391 42 H 1.081213 6.934012 5.131902 8.204517 3.148262 43 H 7.602774 1.080661 9.815386 2.947050 8.461783 44 H 3.134150 8.477137 6.176376 8.508767 1.081417 45 H 9.016576 2.729466 11.340667 2.164276 9.445005 46 H 7.369909 4.037327 8.850030 2.145964 7.037136 47 H 10.756211 5.069345 13.191300 3.407429 10.805141 48 H 9.440381 5.897365 11.142524 3.408303 8.796455 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805129 6.137528 8.072393 7.516125 8.388234 33 H 5.724717 4.959289 6.826968 6.197025 7.035148 34 H 7.067257 6.504727 8.287812 7.812327 8.621902 35 H 6.224149 4.672998 7.163250 5.859120 7.011342 36 H 7.682977 6.353515 8.740570 7.592800 8.705895 37 H 6.511229 5.540261 7.606937 6.790510 7.733304 38 H 6.937290 5.272681 7.792663 6.349017 7.540695 39 H 8.799831 7.016097 9.685934 8.091648 9.375345 40 H 11.144914 10.237305 12.381622 11.568089 12.580707 41 H 11.211654 9.485837 12.145384 10.565215 11.855814 42 H 9.183087 8.526931 10.301995 9.719848 10.551048 43 H 2.918819 4.319604 4.254083 5.319535 5.296680 44 H 9.628646 8.166263 10.342511 8.990669 10.053519 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352664 3.259403 0.000000 34 H 9.983730 2.602147 1.779798 0.000000 35 H 8.252682 3.058808 4.254770 4.738210 0.000000 36 H 9.984337 2.498500 4.713485 4.524661 1.776397 37 H 9.041603 2.475765 4.854600 4.871503 1.774394 38 H 8.708389 4.031755 2.590985 3.460236 3.479936 39 H 10.524020 4.309880 4.524474 4.584989 3.530558 40 H 13.938094 4.492687 6.144220 4.648776 6.444191 41 H 13.000194 5.796712 6.597034 6.121139 5.549541 42 H 11.824344 4.890383 3.588089 2.544640 6.823655 43 H 6.630907 5.145044 4.654725 5.372541 5.919680 44 H 11.034055 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837148 5.914301 7.076166 6.693375 46 H 4.596625 5.569421 4.485484 6.007460 3.808781 47 H 2.673788 8.950456 7.708610 9.122290 8.185024 48 H 2.674431 8.045492 6.697194 8.343880 6.072712 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942851 6.142397 6.049010 4.950044 0.000000 41 H 4.508294 6.276450 4.768306 2.500100 4.298667 42 H 6.392824 7.164349 4.507443 5.345864 4.639841 43 H 6.815961 5.598578 6.650142 8.331178 9.347672 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997264 6.729874 7.455298 9.302922 11.181100 46 H 5.517845 4.920961 4.374489 6.001163 9.482356 47 H 9.728455 8.524117 8.818547 10.742192 13.283593 48 H 7.835662 7.198939 6.444976 8.069162 11.911495 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472522 7.597196 0.000000 44 H 5.775708 4.165363 9.283984 0.000000 45 H 11.649124 9.214017 2.255997 10.091504 0.000000 46 H 8.468169 7.982896 4.790301 7.427004 4.295989 47 H 13.195828 11.109417 4.703398 11.264546 2.453584 48 H 10.510216 10.134723 6.341538 8.971698 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333323448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3387 3171. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3384 447. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000586 -0.000002694 -0.000001923 2 9 0.000000419 -0.000002000 -0.000000336 3 9 -0.000000242 0.000001267 0.000000407 4 8 -0.000000204 0.000001265 0.000000538 5 7 0.000000029 -0.000000838 0.000002713 6 7 0.000000129 -0.000000201 -0.000001373 7 7 -0.000000036 0.000000344 0.000003370 8 7 0.000000013 -0.000000905 0.000004870 9 7 -0.000000357 0.000002071 -0.000000733 10 6 -0.000000016 0.000000079 0.000000216 11 6 0.000000121 -0.000000389 -0.000001386 12 6 0.000000191 -0.000001143 0.000001253 13 6 -0.000000086 0.000000377 0.000000210 14 6 -0.000000119 0.000000923 -0.000002441 15 6 0.000000163 -0.000000941 -0.000001392 16 6 0.000000054 -0.000000679 -0.000000018 17 6 -0.000000371 0.000001746 0.000000553 18 6 0.000000222 -0.000001066 -0.000001491 19 6 0.000000122 -0.000000387 0.000000047 20 6 -0.000000461 0.000002054 0.000000643 21 6 0.000000187 -0.000001591 0.000003553 22 6 0.000000578 -0.000002474 -0.000001779 23 6 -0.000000200 0.000000996 0.000000312 24 6 0.000000165 -0.000000402 -0.000001338 25 6 -0.000000266 0.000000173 0.000004682 26 6 0.000000298 -0.000001194 -0.000001604 27 6 -0.000000170 0.000001031 -0.000000933 28 6 0.000000166 -0.000000581 -0.000001423 29 6 -0.000000322 0.000001672 -0.000000744 30 6 -0.000000131 0.000000881 -0.000001044 31 6 -0.000000337 0.000001497 -0.000000808 32 1 0.000000290 -0.000001159 -0.000001733 33 1 0.000000207 -0.000001288 0.000001270 34 1 0.000000391 -0.000002149 0.000000902 35 1 -0.000000281 0.000001786 -0.000002127 36 1 -0.000000186 0.000001380 -0.000002384 37 1 -0.000000020 0.000000627 -0.000003533 38 1 -0.000000332 0.000001381 0.000001618 39 1 -0.000000532 0.000002572 0.000000771 40 1 0.000000244 -0.000001236 -0.000000194 41 1 -0.000000646 0.000003131 0.000000860 42 1 0.000000410 -0.000002573 0.000003235 43 1 0.000000724 -0.000003354 -0.000001998 44 1 -0.000000374 0.000001063 0.000005461 45 1 0.000000516 -0.000002297 -0.000001980 46 1 -0.000000284 0.000001626 -0.000000692 47 1 0.000000287 -0.000001173 -0.000001674 48 1 -0.000000536 0.000002770 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001490 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 0.000000025 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -7.37D-11 DEPred=-4.75D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00076 0.00197 0.00272 0.00364 0.00533 Eigenvalues --- 0.00562 0.00987 0.01248 0.01502 0.01519 Eigenvalues --- 0.01818 0.01922 0.01967 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02160 0.02176 0.02190 Eigenvalues --- 0.02195 0.02207 0.02212 0.02229 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02312 0.02477 Eigenvalues --- 0.02521 0.02589 0.02916 0.03882 0.04409 Eigenvalues --- 0.04892 0.04955 0.05525 0.05621 0.05694 Eigenvalues --- 0.05857 0.05908 0.06513 0.06713 0.07013 Eigenvalues --- 0.07532 0.08138 0.08590 0.09361 0.12289 Eigenvalues --- 0.14489 0.14737 0.15816 0.15970 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16015 Eigenvalues --- 0.16026 0.16097 0.16117 0.16971 0.17445 Eigenvalues --- 0.17886 0.18879 0.20333 0.21970 0.22246 Eigenvalues --- 0.22783 0.22893 0.23431 0.23878 0.24196 Eigenvalues --- 0.24284 0.24715 0.24876 0.25001 0.25010 Eigenvalues --- 0.25136 0.25760 0.25891 0.26698 0.27517 Eigenvalues --- 0.28472 0.28923 0.29485 0.30426 0.31329 Eigenvalues --- 0.32853 0.33145 0.34035 0.34449 0.34515 Eigenvalues --- 0.34532 0.34588 0.34860 0.35091 0.35286 Eigenvalues --- 0.35403 0.35423 0.35447 0.35475 0.35544 Eigenvalues --- 0.35597 0.35661 0.35777 0.35991 0.36031 Eigenvalues --- 0.36395 0.41240 0.41982 0.42459 0.42731 Eigenvalues --- 0.42959 0.44559 0.45171 0.45713 0.46333 Eigenvalues --- 0.46760 0.47094 0.47628 0.47698 0.47852 Eigenvalues --- 0.48849 0.49106 0.49913 0.50495 0.52601 Eigenvalues --- 0.53427 0.54242 0.56273 0.57096 0.61664 Eigenvalues --- 0.64375 0.66927 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.38927744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34711 0.65289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89668 0.00000 -0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 -0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A38 2.19076 -0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 -0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 -0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 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D7 1.39527 0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 -0.00000 -0.00000 0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 -0.00000 -0.00000 -0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 -0.00000 0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 0.00000 -0.00000 2.10651 D14 -2.09125 -0.00000 -0.00000 0.00000 -0.00000 -2.09125 D15 -0.03081 -0.00000 -0.00000 0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 -0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 -0.00000 0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 -0.00000 0.00000 -0.00684 D21 -3.12278 0.00000 0.00000 -0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 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0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 -0.00000 0.00000 0.00000 -3.09214 D49 0.05438 -0.00000 -0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 -0.00000 0.00000 0.00000 1.13061 D51 -2.00606 0.00000 -0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 -0.00000 -0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 -0.00000 0.00000 0.00000 1.12604 D55 -0.97612 0.00000 -0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 0.00000 -0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 -0.00000 -0.00000 0.00000 0.00000 -1.06837 D58 3.11265 -0.00000 -0.00000 0.00000 0.00000 3.11265 D59 1.02316 -0.00000 -0.00000 0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 -0.00000 0.00000 0.00000 -3.11750 D61 1.06352 -0.00000 -0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 -0.00000 0.00000 0.00000 -1.02598 D63 1.92544 0.00000 0.00000 0.00001 0.00001 1.92544 D64 -1.24355 0.00000 -0.00000 0.00001 0.00000 -1.24354 D65 -2.17936 0.00000 -0.00000 0.00001 0.00001 -2.17936 D66 0.93484 -0.00000 -0.00000 0.00001 0.00000 0.93484 D67 -0.11275 0.00000 -0.00000 0.00001 0.00001 -0.11274 D68 3.00145 -0.00000 -0.00000 0.00001 0.00000 3.00145 D69 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 -0.00000 0.00000 -0.00000 0.00294 D79 0.00214 0.00000 -0.00000 0.00000 0.00000 0.00214 D80 -3.13938 -0.00000 -0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D84 -0.00799 -0.00000 -0.00000 0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D86 -3.13624 -0.00000 0.00000 -0.00000 0.00000 -3.13623 D87 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D89 -3.05338 0.00000 0.00003 0.00000 0.00003 -3.05335 D90 0.08872 0.00000 0.00003 0.00000 0.00003 0.08875 D91 0.09211 0.00000 0.00003 0.00000 0.00003 0.09214 D92 -3.04897 0.00000 0.00003 0.00000 0.00003 -3.04894 D93 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 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3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.682945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704293 2.570915 2 9 0 -3.564818 -1.109984 1.739311 3 9 0 -6.999554 -1.094719 -1.432811 4 8 0 -0.861949 0.278064 -1.256854 5 7 0 -2.124831 2.034346 0.723237 6 7 0 1.547883 -1.024380 0.235679 7 7 0 -1.821422 2.733845 -0.390120 8 7 0 -3.503552 3.733393 0.726730 9 7 0 8.642973 0.946357 -1.673441 10 6 0 -1.552119 -0.212995 -0.137303 11 6 0 -0.886021 -1.565480 0.263588 12 6 0 -1.425655 0.802111 1.021571 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803085 -2.517107 -0.931039 15 6 0 0.477277 -1.386082 0.874173 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505741 -0.250983 -1.770247 18 6 0 2.648434 -0.970090 1.060238 19 6 0 -5.297762 -1.109805 0.177562 20 6 0 -4.837589 -0.460819 -2.112653 21 6 0 -3.129636 2.640725 1.372365 22 6 0 2.400713 -1.306953 2.367873 23 6 0 -5.712833 -0.887136 -1.126573 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678048 3.740846 -0.344507 26 6 0 5.121880 -0.592204 1.253826 27 6 0 4.010142 -0.145540 -0.841785 28 6 0 6.330825 -0.203676 0.702318 29 6 0 5.214317 0.244634 -1.404738 30 6 0 6.383948 0.218551 -0.633787 31 6 0 7.629338 0.619724 -1.207264 32 1 0 -1.530003 -2.010459 1.028548 33 1 0 -0.367218 1.031178 1.170262 34 1 0 -1.840319 0.404087 1.947702 35 1 0 -0.145411 -2.104230 -1.697331 36 1 0 -1.793420 -2.677833 -1.364719 37 1 0 -0.405320 -3.484081 -0.612467 38 1 0 -1.056709 1.232905 -1.319139 39 1 0 -2.797722 0.074435 -2.524080 40 1 0 -5.986096 -1.444430 0.944387 41 1 0 -5.196006 -0.299715 -3.123035 42 1 0 -3.543974 2.261823 2.296367 43 1 0 3.083538 -1.339316 3.204850 44 1 0 -2.698149 4.503509 -1.110930 45 1 0 5.101915 -0.923654 2.286742 46 1 0 3.099326 -0.127601 -1.429635 47 1 0 7.236898 -0.227392 1.298235 48 1 0 5.255680 0.571024 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709046 3.119503 4.804409 7 N 5.922096 4.727466 6.523661 2.775370 1.349415 8 N 7.145109 4.948473 6.340056 4.780374 2.188069 9 N 9.346512 12.841557 15.776962 9.537489 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387435 5.650157 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793660 6.066203 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127951 5.860858 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123666 5.183636 6.606409 25 C 7.063499 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715648 12.425768 6.547296 7.726261 27 C 4.971127 8.060536 11.066330 4.908053 6.696200 28 C 6.074675 9.991021 13.529661 7.470369 8.746845 29 C 6.288426 9.423017 12.287119 6.078157 7.848213 30 C 6.761768 10.313804 13.471497 7.272879 8.805564 31 C 8.186359 11.703988 14.730739 8.498303 10.043496 32 H 2.768739 2.335917 6.067360 3.302529 4.099693 33 H 3.269601 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379226 4.948877 6.933135 2.526415 5.187009 36 H 4.785421 3.902692 5.441940 3.101065 5.164690 37 H 3.825406 4.598873 7.061582 3.844149 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850983 3.417577 6.092140 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171676 6.683345 44 H 7.998422 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686004 12.661354 7.040516 7.963678 46 H 4.900508 7.444334 10.145082 3.985739 6.049851 47 H 6.774614 10.846686 14.521964 8.507366 9.648215 48 H 7.112148 9.903591 12.408742 6.237588 8.161487 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693250 12.691196 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424067 1.545775 13 C 4.665947 3.410362 4.382626 11.816239 1.533407 14 C 3.019357 5.376068 7.007816 10.088348 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650960 12.916639 2.574844 17 C 5.491903 3.694710 4.702143 12.207959 2.546485 18 C 1.376248 5.983502 7.751189 6.861506 4.433052 19 C 6.846424 5.213525 5.193972 14.212603 3.864356 20 C 6.826896 4.719137 5.237668 13.560922 3.841579 21 C 6.050143 2.196917 1.323096 12.277709 3.593239 22 C 2.313746 6.462276 7.934658 7.770163 4.805990 23 C 7.388678 5.366279 5.446554 14.482746 4.329510 24 C 2.452232 6.701659 8.602776 5.392138 5.542895 25 C 6.395505 1.322853 1.352428 11.736301 4.116249 26 C 3.741238 7.872395 9.663680 4.830544 6.827980 27 C 2.827722 6.519356 8.600114 4.831874 5.607102 28 C 4.875228 8.733933 10.593209 3.508965 7.927538 29 C 4.212375 7.531749 9.628907 3.510028 6.899310 30 C 5.068370 8.585696 10.581483 2.591095 7.963284 31 C 6.462915 9.718751 11.720773 1.162525 9.281024 32 H 3.327818 4.960440 6.080940 10.933112 2.142563 33 H 2.960806 2.729208 4.163566 9.448671 2.159093 34 H 4.056039 3.300537 3.916810 11.104330 2.193421 35 H 2.787444 5.284391 7.157586 9.302813 2.826532 36 H 4.057029 5.498808 6.957193 11.052075 2.764092 37 H 3.253380 6.381019 7.967712 10.130451 3.498705 38 H 3.781096 1.923716 4.052785 9.710379 1.932044 39 H 5.263834 3.546746 4.945092 11.505361 2.707553 40 H 7.578888 6.048421 5.746325 15.052526 4.727222 41 H 7.568760 5.297087 5.826754 13.970374 4.711690 42 H 6.400982 3.226019 2.151955 12.884545 4.001869 43 H 3.357589 7.319364 8.675437 7.741405 5.824767 44 H 7.099274 2.102362 2.149127 11.899193 4.950428 45 H 4.104650 8.274992 9.908370 5.631970 7.117387 46 H 2.446315 5.786383 7.947024 5.651977 4.828391 47 H 5.842013 9.678462 11.461750 3.490787 8.905493 48 H 4.841935 7.678480 9.835824 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571846 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565993 7.039516 5.325345 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166256 6.698378 8.332602 6.601826 4.727231 27 C 5.216367 5.823919 7.054966 5.366513 4.118810 28 C 7.357299 7.827932 9.436249 7.675448 5.974248 29 C 6.578293 7.091331 8.324566 6.637826 5.503836 30 C 7.539264 8.004415 9.437793 7.695819 6.303773 31 C 8.913465 9.327051 10.736869 9.001210 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625598 5.710282 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914104 6.384888 5.612514 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869359 8.599106 6.911023 4.857619 46 H 4.562618 5.229553 6.210455 4.602950 3.710316 47 H 8.297155 8.727900 10.419689 8.651809 6.871307 48 H 7.041764 7.527666 8.575428 6.965461 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287124 6.820667 4.493862 4.968100 22 C 6.653916 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318855 7.248286 5.537533 5.044199 26 C 9.122900 9.148623 2.509623 10.487859 10.513870 27 C 8.113227 7.573748 2.480287 9.413073 8.944096 28 C 10.318466 10.142675 3.778293 11.675636 11.520575 29 C 9.433837 8.741776 3.759709 10.716434 10.101466 30 C 10.463310 9.965840 4.270439 11.784955 11.338936 31 C 11.808580 11.183250 5.698989 13.115599 12.546377 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487856 3.620958 5.466216 5.743500 34 H 2.891718 4.126244 4.777537 4.168834 5.120368 35 H 4.553603 3.838185 4.086077 5.572327 4.988971 36 H 3.356485 2.997682 5.341055 4.137360 3.839469 37 H 4.534307 4.626662 4.294590 5.495209 5.570968 38 H 4.016372 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780481 7.093603 4.351204 5.340943 43 H 7.572332 8.327944 2.219236 8.914220 9.580806 44 H 5.757949 4.867453 7.953628 6.318821 5.497745 45 H 9.245010 9.539570 2.743362 10.613037 10.879459 46 H 7.351404 6.614995 2.666937 8.605747 7.973215 47 H 11.249326 11.172307 4.654271 12.615556 12.549178 48 H 9.774635 8.825235 4.627522 11.002005 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816092 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589255 7.943984 0.000000 26 C 8.863035 3.026007 11.097040 1.402629 9.064705 27 C 7.977603 3.773731 9.755374 1.402182 7.751333 28 C 9.901510 4.408750 12.200888 2.424060 9.890141 29 C 9.114554 4.955439 10.989126 2.424701 8.696954 30 C 10.019972 5.215677 12.157199 2.801044 9.726768 31 C 11.246975 6.620590 13.427237 4.229613 10.804072 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816094 6.126253 4.646949 3.869983 34 H 2.644976 4.592445 5.110263 6.042220 4.134002 35 H 6.390870 4.862538 5.727414 4.886718 6.512242 36 H 6.128960 5.779473 4.315681 6.388859 6.559180 37 H 6.991045 4.636392 5.931115 5.351711 7.578699 38 H 3.677387 5.656739 5.119683 5.614996 3.141404 39 H 4.677423 7.270706 3.372761 7.413559 4.267016 40 H 5.003100 8.507865 2.161972 9.978243 6.284227 41 H 5.755405 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934017 5.131901 8.204513 3.148262 43 H 7.602779 1.080661 9.815387 2.947049 8.461788 44 H 3.134150 8.477142 6.176376 8.508762 1.081417 45 H 9.016613 2.729467 11.340671 2.164276 9.445044 46 H 7.369857 4.037325 8.850022 2.145964 7.037076 47 H 10.756236 5.069345 13.191304 3.407429 10.805169 48 H 9.440334 5.897364 11.142516 3.408302 8.796399 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724731 4.959262 6.826977 6.196999 7.035140 34 H 7.067267 6.504707 8.287819 7.812308 8.621895 35 H 6.224139 4.673012 7.163243 5.859134 7.011345 36 H 7.682969 6.353527 8.740564 7.592812 8.705898 37 H 6.511217 5.540284 7.606929 6.790532 7.733311 38 H 6.937300 5.272661 7.792670 6.348997 7.540689 39 H 8.799834 7.016090 9.685937 8.091642 9.375343 40 H 11.144917 10.237299 12.381624 11.568084 12.580704 41 H 11.211656 9.485833 12.145385 10.565211 11.855812 42 H 9.183104 8.526903 10.302006 9.719819 10.551038 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628666 8.166226 10.342525 8.990631 10.053507 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352654 3.259403 0.000000 34 H 9.983723 2.602147 1.779798 0.000000 35 H 8.252685 3.058808 4.254770 4.738209 0.000000 36 H 9.984341 2.498500 4.713485 4.524661 1.776397 37 H 9.041611 2.475764 4.854600 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309879 4.524474 4.584989 3.530559 40 H 13.938091 4.492686 6.144220 4.648776 6.444192 41 H 13.000192 5.796711 6.597035 6.121139 5.549542 42 H 11.824332 4.890382 3.588089 2.544640 6.823655 43 H 6.630905 5.145045 4.654729 5.372545 5.919678 44 H 11.034041 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914331 7.076189 6.693357 46 H 4.596625 5.569426 4.485438 6.007427 3.808810 47 H 2.673788 8.950453 7.708628 9.122304 8.185012 48 H 2.674431 8.045496 6.697157 8.343852 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942852 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345864 4.639840 43 H 6.815960 5.598576 6.650146 8.331180 9.347673 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997247 6.729847 7.455318 9.302927 11.181105 46 H 5.517867 4.921002 4.374450 6.001150 9.482347 47 H 9.728444 8.524101 8.818561 10.742197 13.283597 48 H 7.835681 7.198973 6.444945 8.069152 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649127 9.214052 2.256002 10.091544 0.000000 46 H 8.468161 7.982849 4.790298 7.426942 4.295989 47 H 13.195831 11.109440 4.703399 11.264575 2.453585 48 H 10.510209 10.134679 6.341534 8.971638 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334885589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2519 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000581 -0.000002752 -0.000001817 2 9 0.000000400 -0.000002004 -0.000000344 3 9 -0.000000265 0.000001266 0.000000391 4 8 -0.000000254 0.000001274 0.000000584 5 7 0.000000062 -0.000000915 0.000002795 6 7 0.000000036 -0.000000239 -0.000001277 7 7 -0.000000107 0.000000403 0.000003259 8 7 0.000000096 -0.000001032 0.000004826 9 7 -0.000000371 0.000002058 -0.000000721 10 6 -0.000000025 0.000000067 0.000000157 11 6 0.000000099 -0.000000353 -0.000001401 12 6 0.000000232 -0.000001250 0.000001232 13 6 -0.000000071 0.000000387 0.000000275 14 6 -0.000000111 0.000000961 -0.000002423 15 6 0.000000340 -0.000000884 -0.000001576 16 6 0.000000153 -0.000000650 -0.000000004 17 6 -0.000000368 0.000001751 0.000000542 18 6 0.000000178 -0.000001068 -0.000001586 19 6 0.000000053 -0.000000398 0.000000012 20 6 -0.000000420 0.000002072 0.000000607 21 6 0.000000073 -0.000001430 0.000003556 22 6 0.000000547 -0.000002467 -0.000001768 23 6 -0.000000214 0.000000979 0.000000365 24 6 0.000000138 -0.000000418 -0.000001309 25 6 -0.000000258 0.000000269 0.000004713 26 6 0.000000346 -0.000001164 -0.000001605 27 6 -0.000000156 0.000001022 -0.000000961 28 6 0.000000163 -0.000000500 -0.000001598 29 6 -0.000000149 0.000001650 -0.000000682 30 6 -0.000000071 0.000000890 -0.000001048 31 6 -0.000000490 0.000001460 -0.000000750 32 1 0.000000280 -0.000001177 -0.000001719 33 1 0.000000230 -0.000001270 0.000001272 34 1 0.000000383 -0.000002160 0.000000928 35 1 -0.000000289 0.000001779 -0.000002115 36 1 -0.000000191 0.000001372 -0.000002384 37 1 -0.000000008 0.000000620 -0.000003541 38 1 -0.000000329 0.000001359 0.000001635 39 1 -0.000000532 0.000002580 0.000000760 40 1 0.000000255 -0.000001236 -0.000000183 41 1 -0.000000645 0.000003134 0.000000867 42 1 0.000000427 -0.000002602 0.000003232 43 1 0.000000730 -0.000003338 -0.000001968 44 1 -0.000000376 0.000001058 0.000005471 45 1 0.000000506 -0.000002280 -0.000001953 46 1 -0.000000309 0.000001597 -0.000000699 47 1 0.000000252 -0.000001157 -0.000001665 48 1 -0.000000550 0.000002736 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001490 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 0.000000031 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= 2.27D-11 DEPred=-9.68D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00073 0.00172 0.00277 0.00363 0.00541 Eigenvalues --- 0.00564 0.00987 0.01243 0.01513 0.01517 Eigenvalues --- 0.01818 0.01924 0.01970 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02212 0.02233 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02312 0.02480 Eigenvalues --- 0.02521 0.02593 0.02919 0.03889 0.04374 Eigenvalues --- 0.04900 0.04967 0.05528 0.05622 0.05694 Eigenvalues --- 0.05855 0.05916 0.06515 0.06713 0.07024 Eigenvalues --- 0.07556 0.08177 0.08592 0.09373 0.12353 Eigenvalues --- 0.14604 0.14854 0.15814 0.15970 0.15996 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16016 Eigenvalues --- 0.16026 0.16097 0.16121 0.16980 0.17451 Eigenvalues --- 0.17923 0.18908 0.20254 0.21977 0.22245 Eigenvalues --- 0.22771 0.22973 0.23432 0.23946 0.24213 Eigenvalues --- 0.24285 0.24725 0.24867 0.24988 0.25010 Eigenvalues --- 0.25155 0.25769 0.25889 0.26708 0.27507 Eigenvalues --- 0.28436 0.28932 0.29487 0.30496 0.31340 Eigenvalues --- 0.32892 0.33143 0.34009 0.34449 0.34516 Eigenvalues --- 0.34539 0.34596 0.34867 0.35099 0.35315 Eigenvalues --- 0.35404 0.35423 0.35443 0.35474 0.35543 Eigenvalues --- 0.35601 0.35664 0.35795 0.35998 0.36037 Eigenvalues --- 0.36390 0.41254 0.41955 0.42453 0.42801 Eigenvalues --- 0.42985 0.44612 0.45134 0.45713 0.46319 Eigenvalues --- 0.46754 0.47131 0.47612 0.47699 0.47866 Eigenvalues --- 0.48876 0.49109 0.49985 0.50359 0.52616 Eigenvalues --- 0.53454 0.54309 0.56308 0.57099 0.61618 Eigenvalues --- 0.64339 0.66895 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.30071435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50785 0.49215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.868577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704276 2.570918 2 9 0 -3.564821 -1.109994 1.739306 3 9 0 -6.999548 -1.094725 -1.432825 4 8 0 -0.861948 0.278076 -1.256845 5 7 0 -2.124842 2.034346 0.723248 6 7 0 1.547885 -1.024377 0.235678 7 7 0 -1.821431 2.733852 -0.390104 8 7 0 -3.503571 3.733387 0.726742 9 7 0 8.642981 0.946328 -1.673453 10 6 0 -1.552120 -0.212989 -0.137299 11 6 0 -0.886018 -1.565474 0.263589 12 6 0 -1.425662 0.802112 1.021579 13 6 0 -3.028447 -0.454665 -0.474034 14 6 0 -0.803081 -2.517098 -0.931041 15 6 0 0.477279 -1.386074 0.874173 16 6 0 -3.962272 -0.887632 0.467554 17 6 0 -3.505738 -0.250976 -1.770248 18 6 0 2.648437 -0.970084 1.060238 19 6 0 -5.297760 -1.109813 0.177552 20 6 0 -4.837584 -0.460814 -2.112658 21 6 0 -3.129653 2.640717 1.372373 22 6 0 2.400714 -1.306939 2.367874 23 6 0 -5.712829 -0.887140 -1.126582 24 6 0 3.943320 -0.567491 0.493730 25 6 0 -2.678062 3.740848 -0.344492 26 6 0 5.121881 -0.592187 1.253829 27 6 0 4.010150 -0.145562 -0.841795 28 6 0 6.330827 -0.203667 0.702319 29 6 0 5.214326 0.244603 -1.404750 30 6 0 6.383954 0.218537 -0.633794 31 6 0 7.629346 0.619702 -1.207274 32 1 0 -1.530000 -2.010456 1.028548 33 1 0 -0.367226 1.031182 1.170274 34 1 0 -1.840327 0.404083 1.947708 35 1 0 -0.145408 -2.104216 -1.697333 36 1 0 -1.793416 -2.677826 -1.364720 37 1 0 -0.405311 -3.484072 -0.612472 38 1 0 -1.056710 1.232917 -1.319127 39 1 0 -2.797718 0.074447 -2.524078 40 1 0 -5.986095 -1.444443 0.944375 41 1 0 -5.195999 -0.299708 -3.123041 42 1 0 -3.543994 2.261809 2.296371 43 1 0 3.083538 -1.339299 3.204852 44 1 0 -2.698162 4.503514 -1.110910 45 1 0 5.101913 -0.923618 2.286751 46 1 0 3.099336 -0.127636 -1.429648 47 1 0 7.236898 -0.227370 1.298239 48 1 0 5.255692 0.570976 -2.438522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064526 3.604551 6.180817 2.932603 0.000000 6 N 2.560083 5.329915 8.709046 3.119504 4.804419 7 N 5.922086 4.727467 6.523662 2.775371 1.349415 8 N 7.145101 4.948472 6.340051 4.780373 2.188069 9 N 9.346512 12.841566 15.776962 9.537494 11.084853 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662109 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915733 4.091199 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251822 9.965667 4.387434 5.650163 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946297 3.793658 6.066198 4.199684 1.341154 22 C 1.711045 6.001791 10.141760 5.127946 5.860857 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976364 7.630069 11.123666 5.183637 6.606423 25 C 7.063490 5.353431 6.575901 4.015153 2.087647 26 C 4.700494 8.715653 12.425768 6.547293 7.726266 27 C 4.971127 8.060545 11.066331 4.908062 6.696229 28 C 6.074675 9.991027 13.529661 7.470369 8.746855 29 C 6.288427 9.423027 12.287119 6.078165 7.848244 30 C 6.761768 10.313813 13.471498 7.272883 8.805586 31 C 8.186359 11.703997 14.730739 8.498307 10.043521 32 H 2.768740 2.335917 6.067362 3.302529 4.099692 33 H 3.269590 3.890122 7.435274 2.588982 2.072530 34 H 3.396695 2.304288 6.347598 3.352949 2.058642 35 H 4.379230 4.948873 6.933128 2.526415 5.187009 36 H 4.785424 3.902686 5.441936 3.101069 5.164690 37 H 3.825413 4.598870 7.061581 3.844150 5.932442 38 H 5.198047 4.597158 6.383429 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852154 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447362 42 H 5.850977 3.417573 6.092132 4.873799 2.130833 43 H 2.446576 6.811835 11.101194 6.171670 6.683342 44 H 7.998412 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686006 12.661354 7.040509 7.963672 46 H 4.900508 7.444346 10.145084 3.985753 6.049889 47 H 6.774614 10.846690 14.521963 8.507363 9.648220 48 H 7.112148 9.903603 12.408743 6.237601 8.161527 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.956628 2.253001 0.000000 9 N 7.607157 10.693276 12.691232 0.000000 10 C 3.226065 2.969901 4.486492 10.375157 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424086 1.545775 13 C 4.665949 3.410363 4.382623 11.816244 1.533407 14 C 3.019353 5.376070 7.007814 10.088339 2.549511 15 C 1.297959 4.884286 6.486739 8.866182 2.552972 16 C 5.516729 4.293474 4.650957 12.916645 2.574844 17 C 5.491903 3.694710 4.702138 12.207960 2.546485 18 C 1.376248 5.983506 7.751197 6.861506 4.433053 19 C 6.846426 5.213527 5.193968 14.212607 3.864356 20 C 6.826896 4.719138 5.237662 13.560921 3.841579 21 C 6.050153 2.196917 1.323096 12.277741 3.593238 22 C 2.313746 6.462271 7.934657 7.770163 4.805988 23 C 7.388678 5.366280 5.446549 14.482747 4.329510 24 C 2.452232 6.701670 8.602792 5.392137 5.542899 25 C 6.395514 1.322853 1.352428 11.736332 4.116249 26 C 3.741238 7.872396 9.663686 4.830544 6.827981 27 C 2.827721 6.519385 8.600148 4.831874 5.607112 28 C 4.875228 8.733940 10.593223 3.508965 7.927541 29 C 4.212375 7.531781 9.628945 3.510028 6.899320 30 C 5.068370 8.585717 10.581512 2.591095 7.963291 31 C 6.462915 9.718774 11.720806 1.162525 9.281031 32 H 3.327818 4.960440 6.080938 10.933111 2.142563 33 H 2.960818 2.729207 4.163567 9.448694 2.159093 34 H 4.056048 3.300537 3.916810 11.104350 2.193421 35 H 2.787441 5.284392 7.157584 9.302805 2.826532 36 H 4.057026 5.498811 6.957190 11.052067 2.764092 37 H 3.253373 6.381020 7.967711 10.130435 3.498705 38 H 3.781099 1.923717 4.052784 9.710391 1.932044 39 H 5.263833 3.546747 4.945088 11.505361 2.707553 40 H 7.578890 6.048422 5.746321 15.052531 4.727222 41 H 7.568759 5.297087 5.826747 13.970371 4.711690 42 H 6.400993 3.226019 2.151955 12.884579 4.001867 43 H 3.357589 7.319357 8.675436 7.741406 5.824764 44 H 7.099282 2.102362 2.149127 11.899225 4.950428 45 H 4.104651 8.274982 9.908364 5.631969 7.117385 46 H 2.446314 5.786424 7.947068 5.651977 4.828405 47 H 5.842013 9.678463 11.461757 3.490787 8.905493 48 H 4.841934 7.678523 9.835874 3.492842 7.228868 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671718 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823460 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571845 6.186970 4.755169 2.436597 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566004 7.039519 5.325341 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698383 8.332603 6.601827 4.727232 27 C 5.216367 5.823942 7.054972 5.366501 4.118809 28 C 7.357300 7.827940 9.436250 7.675446 5.974248 29 C 6.578292 7.091356 8.324573 6.637814 5.503836 30 C 7.539263 8.004432 9.437797 7.695812 6.303773 31 C 8.913465 9.327070 10.736873 9.001202 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577594 34 H 2.761543 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741553 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637644 4.940328 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945661 5.448414 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352990 6.869355 8.599104 6.911029 4.857620 46 H 4.562617 5.229584 6.210464 4.602933 3.710315 47 H 8.297155 8.727905 10.419689 8.651809 6.871308 48 H 7.041763 7.527696 8.575436 6.965445 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287119 6.820676 4.493858 4.968095 22 C 6.653918 7.288710 1.372863 8.006427 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791934 1.469603 9.262378 9.160180 25 C 4.871493 4.318853 7.248291 5.537532 5.044196 26 C 9.122902 9.148621 2.509623 10.487861 10.513869 27 C 8.113234 7.573751 2.480287 9.413078 8.944097 28 C 10.318469 10.142674 3.778293 11.675638 11.520574 29 C 9.433844 8.741779 3.759709 10.716440 10.101467 30 C 10.463315 9.965841 4.270440 11.784959 11.338936 31 C 11.808586 11.183251 5.698989 13.115603 12.546377 32 H 2.737042 3.851307 4.306125 3.966279 4.817539 33 H 4.135217 4.487856 3.620966 5.466217 5.743500 34 H 2.891718 4.126244 4.777545 4.168834 5.120368 35 H 4.553598 3.838181 4.086076 5.572321 4.988965 36 H 3.356480 2.997683 5.341054 4.137354 3.839468 37 H 4.534305 4.626662 4.294586 5.495207 5.570968 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665857 4.780475 7.093614 4.351198 5.340935 43 H 7.572334 8.327943 2.219236 8.914223 9.580805 44 H 5.757949 4.867451 7.953633 6.318821 5.497744 45 H 9.245010 9.539567 2.743363 10.613038 10.879457 46 H 7.351413 6.615000 2.666938 8.605753 7.973218 47 H 11.249328 11.172304 4.654271 12.615558 12.549176 48 H 9.774644 8.825239 4.627522 11.002011 10.151108 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036204 8.844040 0.000000 24 C 7.816109 2.537486 9.796367 0.000000 25 C 2.088504 7.657091 5.589253 7.943997 0.000000 26 C 8.863043 3.026007 11.097040 1.402629 9.064708 27 C 7.977636 3.773732 9.755376 1.402182 7.751365 28 C 9.901523 4.408750 12.200888 2.424060 9.890151 29 C 9.114590 4.955440 10.989128 2.424701 8.696991 30 C 10.019999 5.215678 12.157201 2.801044 9.726793 31 C 11.247005 6.620590 13.427238 4.229613 10.804101 32 H 4.930570 4.211798 4.837612 5.685544 6.023354 33 H 3.203505 3.816091 6.126253 4.646964 3.869982 34 H 2.644976 4.592447 5.110263 6.042233 4.134002 35 H 6.390868 4.862540 5.727408 4.886714 6.512242 36 H 6.128956 5.779474 4.315677 6.388856 6.559180 37 H 6.991043 4.636394 5.931114 5.351702 7.578699 38 H 3.677386 5.656733 5.119683 5.614999 3.141404 39 H 4.677419 7.270703 3.372761 7.413558 4.267014 40 H 5.003097 8.507869 2.161972 9.978247 6.284227 41 H 5.755400 9.427338 2.144303 9.832593 5.512389 42 H 1.081213 6.934020 5.131894 8.204531 3.148262 43 H 7.602779 1.080661 9.815389 2.947049 8.461783 44 H 3.134150 8.477137 6.176376 8.508775 1.081417 45 H 9.016609 2.729467 11.340671 2.164276 9.445035 46 H 7.369898 4.037326 8.850025 2.145964 7.037120 47 H 10.756244 5.069345 13.191303 3.407429 10.805172 48 H 9.440379 5.897364 11.142519 3.408302 8.796448 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137529 8.072392 7.516126 8.388233 33 H 5.724736 4.959291 6.826987 6.197029 7.035161 34 H 7.067274 6.504730 8.287829 7.812332 8.621913 35 H 6.224140 4.673001 7.163242 5.859122 7.011339 36 H 7.682969 6.353517 8.740563 7.592802 8.705892 37 H 6.511216 5.540264 7.606924 6.790511 7.733298 38 H 6.937297 5.272677 7.792671 6.349014 7.540699 39 H 8.799831 7.016092 9.685934 8.091643 9.375342 40 H 11.144920 10.237304 12.381627 11.568089 12.580709 41 H 11.211653 9.485832 12.145382 10.565209 11.855810 42 H 9.183114 8.526935 10.302023 9.719855 10.551066 43 H 2.918820 4.319603 4.254083 5.319533 5.296679 44 H 9.628667 8.166259 10.342533 8.990669 10.053532 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352677 3.259401 0.000000 34 H 9.983742 2.602145 1.779799 0.000000 35 H 8.252678 3.058808 4.254773 4.738210 0.000000 36 H 9.984333 2.498500 4.713486 4.524660 1.776397 37 H 9.041596 2.475765 4.854601 4.871503 1.774394 38 H 8.708393 4.031755 2.590985 3.460236 3.479938 39 H 10.524017 4.309882 4.524474 4.584989 3.530556 40 H 13.938096 4.492688 6.144220 4.648776 6.444186 41 H 13.000190 5.796714 6.597034 6.121139 5.549537 42 H 11.824364 4.890379 3.588091 2.544640 6.823652 43 H 6.630905 5.145045 4.654725 5.372545 5.919680 44 H 11.034070 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837145 5.914325 7.076187 6.693363 46 H 4.596624 5.569424 4.485477 6.007456 3.808791 47 H 2.673788 8.950454 7.708633 9.122310 8.185014 48 H 2.674431 8.045494 6.697194 8.343881 6.072718 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150832 4.694774 2.413517 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507442 5.345859 4.639834 43 H 6.815961 5.598579 6.650139 8.331176 9.347677 44 H 7.242557 8.325091 3.665314 4.650117 7.100204 45 H 7.997252 6.729854 7.455309 9.302923 11.181107 46 H 5.517853 4.920974 4.374475 6.001155 9.482353 47 H 9.728445 8.524100 8.818559 10.742193 13.283600 48 H 7.835667 7.198946 6.444969 8.069155 11.911493 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472522 7.597204 0.000000 44 H 5.775708 4.165362 9.283983 0.000000 45 H 11.649124 9.214051 2.256000 10.091533 0.000000 46 H 8.468162 7.982888 4.790299 7.426986 4.295989 47 H 13.195827 11.109451 4.703398 11.264576 2.453585 48 H 10.510209 10.134723 6.341536 8.971689 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332256739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1628 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2950 299. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000616 -0.000002725 -0.000001970 2 9 0.000000411 -0.000001991 -0.000000348 3 9 -0.000000255 0.000001269 0.000000407 4 8 -0.000000297 0.000001301 0.000000568 5 7 0.000000099 -0.000000850 0.000002658 6 7 0.000000134 -0.000000194 -0.000001369 7 7 -0.000000230 0.000000271 0.000003487 8 7 -0.000000027 -0.000000821 0.000004794 9 7 -0.000000352 0.000002074 -0.000000727 10 6 -0.000000007 0.000000078 0.000000210 11 6 0.000000119 -0.000000307 -0.000001380 12 6 0.000000151 -0.000001076 0.000001260 13 6 -0.000000088 0.000000377 0.000000214 14 6 -0.000000099 0.000000923 -0.000002424 15 6 0.000000119 -0.000001014 -0.000001387 16 6 0.000000093 -0.000000676 -0.000000011 17 6 -0.000000363 0.000001746 0.000000575 18 6 0.000000320 -0.000001068 -0.000001423 19 6 0.000000116 -0.000000384 0.000000043 20 6 -0.000000445 0.000002057 0.000000637 21 6 0.000000312 -0.000001712 0.000003573 22 6 0.000000550 -0.000002463 -0.000001822 23 6 -0.000000199 0.000000994 0.000000307 24 6 0.000000125 -0.000000406 -0.000001362 25 6 -0.000000157 0.000000246 0.000004608 26 6 0.000000253 -0.000001201 -0.000001615 27 6 -0.000000175 0.000001009 -0.000000881 28 6 0.000000160 -0.000000578 -0.000001393 29 6 -0.000000365 0.000001656 -0.000000767 30 6 -0.000000136 0.000000879 -0.000001028 31 6 -0.000000253 0.000001529 -0.000000860 32 1 0.000000290 -0.000001161 -0.000001740 33 1 0.000000196 -0.000001292 0.000001270 34 1 0.000000406 -0.000002173 0.000000905 35 1 -0.000000280 0.000001789 -0.000002125 36 1 -0.000000198 0.000001376 -0.000002388 37 1 -0.000000011 0.000000617 -0.000003536 38 1 -0.000000304 0.000001344 0.000001622 39 1 -0.000000529 0.000002571 0.000000765 40 1 0.000000241 -0.000001233 -0.000000196 41 1 -0.000000643 0.000003131 0.000000869 42 1 0.000000389 -0.000002593 0.000003274 43 1 0.000000712 -0.000003331 -0.000002001 44 1 -0.000000390 0.000001081 0.000005456 45 1 0.000000517 -0.000002295 -0.000001976 46 1 -0.000000290 0.000001619 -0.000000690 47 1 0.000000293 -0.000001166 -0.000001677 48 1 -0.000000526 0.000002774 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005456 RMS 0.000001490 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 0.000000022 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= -3.82D-11 DEPred=-5.87D-12 R= 6.51D+00 Trust test= 6.51D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00077 0.00204 0.00282 0.00364 0.00528 Eigenvalues --- 0.00562 0.00984 0.01240 0.01500 0.01520 Eigenvalues --- 0.01818 0.01919 0.01965 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02158 0.02175 0.02190 Eigenvalues --- 0.02195 0.02206 0.02212 0.02229 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02312 0.02476 Eigenvalues --- 0.02520 0.02593 0.02918 0.03875 0.04406 Eigenvalues --- 0.04887 0.04948 0.05523 0.05619 0.05695 Eigenvalues --- 0.05857 0.05907 0.06481 0.06713 0.07014 Eigenvalues --- 0.07536 0.08111 0.08596 0.09365 0.12225 Eigenvalues --- 0.14369 0.14726 0.15816 0.15970 0.15993 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16097 0.16114 0.16951 0.17408 Eigenvalues --- 0.17884 0.18929 0.20309 0.21973 0.22269 Eigenvalues --- 0.22797 0.22870 0.23434 0.23844 0.24212 Eigenvalues --- 0.24288 0.24719 0.24887 0.25007 0.25019 Eigenvalues --- 0.25143 0.25763 0.25893 0.26653 0.27531 Eigenvalues --- 0.28371 0.28928 0.29484 0.30435 0.31285 Eigenvalues --- 0.32797 0.33131 0.34101 0.34449 0.34517 Eigenvalues --- 0.34545 0.34583 0.34858 0.35077 0.35236 Eigenvalues --- 0.35401 0.35422 0.35455 0.35475 0.35542 Eigenvalues --- 0.35600 0.35659 0.35777 0.35986 0.36023 Eigenvalues --- 0.36431 0.41269 0.41992 0.42459 0.42716 Eigenvalues --- 0.42968 0.44498 0.45141 0.45710 0.46324 Eigenvalues --- 0.46755 0.47110 0.47615 0.47693 0.47836 Eigenvalues --- 0.48835 0.49096 0.49948 0.50342 0.52576 Eigenvalues --- 0.53433 0.54249 0.56282 0.57069 0.61534 Eigenvalues --- 0.64326 0.67011 1.26516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.64130942D-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: 0.55741 0.44259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.316639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704285 2.570916 2 9 0 -3.564820 -1.109989 1.739309 3 9 0 -6.999551 -1.094721 -1.432818 4 8 0 -0.861948 0.278070 -1.256850 5 7 0 -2.124836 2.034346 0.723243 6 7 0 1.547884 -1.024379 0.235678 7 7 0 -1.821426 2.733848 -0.390112 8 7 0 -3.503561 3.733391 0.726736 9 7 0 8.642977 0.946343 -1.673447 10 6 0 -1.552120 -0.212992 -0.137301 11 6 0 -0.886020 -1.565477 0.263588 12 6 0 -1.425658 0.802111 1.021575 13 6 0 -3.028447 -0.454667 -0.474034 14 6 0 -0.803083 -2.517103 -0.931041 15 6 0 0.477278 -1.386078 0.874173 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505740 -0.250979 -1.770247 18 6 0 2.648435 -0.970087 1.060238 19 6 0 -5.297761 -1.109809 0.177557 20 6 0 -4.837587 -0.460816 -2.112655 21 6 0 -3.129643 2.640721 1.372369 22 6 0 2.400713 -1.306947 2.367873 23 6 0 -5.712831 -0.887138 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678054 3.740847 -0.344499 26 6 0 5.121880 -0.592194 1.253828 27 6 0 4.010146 -0.145552 -0.841790 28 6 0 6.330826 -0.203670 0.702319 29 6 0 5.214321 0.244618 -1.404744 30 6 0 6.383951 0.218544 -0.633791 31 6 0 7.629342 0.619714 -1.207269 32 1 0 -1.530002 -2.010458 1.028548 33 1 0 -0.367222 1.031180 1.170268 34 1 0 -1.840323 0.404085 1.947705 35 1 0 -0.145410 -2.104223 -1.697332 36 1 0 -1.793418 -2.677829 -1.364720 37 1 0 -0.405316 -3.484077 -0.612470 38 1 0 -1.056709 1.232911 -1.319133 39 1 0 -2.797720 0.074441 -2.524079 40 1 0 -5.986095 -1.444436 0.944381 41 1 0 -5.196003 -0.299711 -3.123038 42 1 0 -3.543983 2.261817 2.296369 43 1 0 3.083538 -1.339308 3.204851 44 1 0 -2.698154 4.503512 -1.110920 45 1 0 5.101913 -0.923634 2.286747 46 1 0 3.099331 -0.127620 -1.429642 47 1 0 7.236897 -0.227379 1.298238 48 1 0 5.255686 0.570998 -2.438514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064531 3.604551 6.180818 2.932603 0.000000 6 N 2.560083 5.329913 8.709046 3.119504 4.804413 7 N 5.922091 4.727467 6.523661 2.775370 1.349415 8 N 7.145105 4.948473 6.340054 4.780374 2.188069 9 N 9.346512 12.841561 15.776962 9.537491 11.084839 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251819 9.965666 4.387435 5.650160 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946301 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127949 5.860857 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630065 11.123666 5.183636 6.606415 25 C 7.063495 5.353431 6.575903 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547294 7.726262 27 C 4.971127 8.060540 11.066330 4.908058 6.696214 28 C 6.074675 9.991024 13.529661 7.470369 8.746849 29 C 6.288427 9.423022 12.287119 6.078161 7.848228 30 C 6.761768 10.313808 13.471497 7.272881 8.805574 31 C 8.186359 11.703992 14.730739 8.498305 10.043508 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396698 2.304287 6.347597 3.352949 2.058642 35 H 4.379228 4.948875 6.933132 2.526415 5.187009 36 H 4.785423 3.902689 5.441938 3.101066 5.164690 37 H 3.825410 4.598871 7.061581 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850980 3.417576 6.092137 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171673 6.683344 44 H 7.998417 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686005 12.661354 7.040512 7.963674 46 H 4.900508 7.444340 10.145083 3.985746 6.049870 47 H 6.774614 10.846687 14.521963 8.507364 9.648216 48 H 7.112148 9.903597 12.408742 6.237594 8.161507 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607157 10.693262 12.691213 0.000000 10 C 3.226063 2.969900 4.486493 10.375153 0.000000 11 C 2.493482 4.448203 5.928240 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424076 1.545775 13 C 4.665948 3.410362 4.382625 11.816241 1.533407 14 C 3.019355 5.376069 7.007815 10.088344 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293474 4.650959 12.916642 2.574844 17 C 5.491903 3.694710 4.702141 12.207959 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433053 19 C 6.846425 5.213526 5.193971 14.212605 3.864356 20 C 6.826896 4.719138 5.237666 13.560921 3.841579 21 C 6.050147 2.196917 1.323096 12.277723 3.593239 22 C 2.313746 6.462273 7.934657 7.770163 4.805989 23 C 7.388678 5.366279 5.446552 14.482746 4.329510 24 C 2.452232 6.701664 8.602783 5.392137 5.542897 25 C 6.395509 1.322853 1.352428 11.736315 4.116249 26 C 3.741238 7.872395 9.663681 4.830544 6.827980 27 C 2.827722 6.519370 8.600131 4.831874 5.607107 28 C 4.875228 8.733935 10.593214 3.508965 7.927539 29 C 4.212375 7.531765 9.628926 3.510028 6.899315 30 C 5.068370 8.585706 10.581496 2.591095 7.963287 31 C 6.462915 9.718762 11.720788 1.162525 9.281027 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960812 2.729208 4.163566 9.448682 2.159093 34 H 4.056043 3.300537 3.916810 11.104339 2.193421 35 H 2.787443 5.284391 7.157585 9.302809 2.826532 36 H 4.057028 5.498809 6.957192 11.052071 2.764092 37 H 3.253377 6.381019 7.967712 10.130444 3.498705 38 H 3.781098 1.923717 4.052785 9.710385 1.932044 39 H 5.263833 3.546746 4.945090 11.505361 2.707553 40 H 7.578889 6.048422 5.746324 15.052528 4.727222 41 H 7.568760 5.297087 5.826751 13.970373 4.711690 42 H 6.400987 3.226019 2.151955 12.884561 4.001869 43 H 3.357589 7.319361 8.675436 7.741405 5.824766 44 H 7.099278 2.102362 2.149127 11.899207 4.950428 45 H 4.104651 8.274985 9.908365 5.631970 7.117386 46 H 2.446314 5.786404 7.947047 5.651977 4.828398 47 H 5.842013 9.678461 11.461751 3.490787 8.905493 48 H 4.841934 7.678502 9.835849 3.492843 7.228862 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443019 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571845 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565998 7.039518 5.325344 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698380 8.332602 6.601827 4.727232 27 C 5.216367 5.823930 7.054969 5.366507 4.118809 28 C 7.357300 7.827935 9.436249 7.675448 5.974248 29 C 6.578293 7.091343 8.324569 6.637820 5.503836 30 C 7.539263 8.004423 9.437795 7.695816 6.303773 31 C 8.913465 9.327060 10.736871 9.001206 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612515 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352989 6.869356 8.599105 6.911027 4.857620 46 H 4.562617 5.229569 6.210460 4.602941 3.710315 47 H 8.297155 8.727901 10.419688 8.651810 6.871308 48 H 7.041763 7.527681 8.575432 6.965453 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287122 6.820671 4.493861 4.968098 22 C 6.653917 7.288710 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791934 1.469603 9.262376 9.160181 25 C 4.871493 4.318854 7.248288 5.537533 5.044198 26 C 9.122901 9.148622 2.509623 10.487860 10.513869 27 C 8.113231 7.573750 2.480287 9.413076 8.944096 28 C 10.318467 10.142674 3.778293 11.675637 11.520574 29 C 9.433841 8.741778 3.759709 10.716437 10.101467 30 C 10.463313 9.965840 4.270439 11.784957 11.338936 31 C 11.808583 11.183251 5.698989 13.115601 12.546377 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620961 5.466217 5.743500 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553600 3.838183 4.086077 5.572324 4.988968 36 H 3.356483 2.997682 5.341055 4.137357 3.839468 37 H 4.534306 4.626662 4.294589 5.495208 5.570968 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780478 7.093608 4.351202 5.340940 43 H 7.572333 8.327944 2.219236 8.914222 9.580806 44 H 5.757950 4.867452 7.953630 6.318821 5.497745 45 H 9.245010 9.539568 2.743362 10.613038 10.879458 46 H 7.351409 6.614997 2.666937 8.605750 7.973217 47 H 11.249327 11.172305 4.654271 12.615556 12.549177 48 H 9.774640 8.825237 4.627522 11.002008 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036207 8.844039 0.000000 24 C 7.816099 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589254 7.943990 0.000000 26 C 8.863037 3.026007 11.097040 1.402629 9.064705 27 C 7.977619 3.773732 9.755375 1.402182 7.751349 28 C 9.901515 4.408750 12.200888 2.424060 9.890144 29 C 9.114571 4.955440 10.989127 2.424701 8.696972 30 C 10.019985 5.215677 12.157200 2.801044 9.726780 31 C 11.246989 6.620590 13.427237 4.229613 10.804085 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816092 6.126253 4.646956 3.869982 34 H 2.644976 4.592446 5.110263 6.042226 4.134002 35 H 6.390870 4.862539 5.727411 4.886716 6.512242 36 H 6.128959 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636393 5.931115 5.351707 7.578699 38 H 3.677386 5.656736 5.119683 5.614997 3.141403 39 H 4.677422 7.270704 3.372761 7.413558 4.267015 40 H 5.003099 8.507867 2.161972 9.978245 6.284228 41 H 5.755403 9.427339 2.144303 9.832594 5.512391 42 H 1.081213 6.934018 5.131898 8.204521 3.148262 43 H 7.602779 1.080661 9.815388 2.947049 8.461785 44 H 3.134150 8.477139 6.176376 8.508768 1.081417 45 H 9.016609 2.729467 11.340671 2.164276 9.445037 46 H 7.369878 4.037325 8.850024 2.145964 7.037098 47 H 10.756238 5.069345 13.191303 3.407429 10.805168 48 H 9.440356 5.897364 11.142518 3.408302 8.796424 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724733 4.959276 6.826981 6.197014 7.035150 34 H 7.067270 6.504719 8.287823 7.812320 8.621903 35 H 6.224140 4.673006 7.163243 5.859128 7.011342 36 H 7.682969 6.353522 8.740564 7.592807 8.705895 37 H 6.511217 5.540274 7.606927 6.790522 7.733305 38 H 6.937298 5.272669 7.792670 6.349006 7.540694 39 H 8.799833 7.016091 9.685935 8.091643 9.375342 40 H 11.144918 10.237302 12.381625 11.568087 12.580707 41 H 11.211655 9.485833 12.145384 10.565210 11.855811 42 H 9.183107 8.526918 10.302013 9.719837 10.551051 43 H 2.918820 4.319602 4.254083 5.319533 5.296679 44 H 9.628665 8.166242 10.342527 8.990650 10.053519 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259402 0.000000 34 H 9.983732 2.602146 1.779799 0.000000 35 H 8.252682 3.058808 4.254771 4.738210 0.000000 36 H 9.984337 2.498500 4.713485 4.524660 1.776397 37 H 9.041604 2.475765 4.854600 4.871503 1.774394 38 H 8.708387 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530558 40 H 13.938093 4.492687 6.144220 4.648776 6.444189 41 H 13.000191 5.796713 6.597034 6.121139 5.549540 42 H 11.824347 4.890381 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654727 5.372545 5.919679 44 H 11.034054 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837145 5.914327 7.076187 6.693361 46 H 4.596624 5.569425 4.485458 6.007442 3.808800 47 H 2.673788 8.950454 7.708629 9.122306 8.185013 48 H 2.674431 8.045495 6.697175 8.343867 6.072726 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345862 4.639838 43 H 6.815961 5.598578 6.650142 8.331178 9.347675 44 H 7.242556 8.325091 3.665314 4.650118 7.100205 45 H 7.997250 6.729852 7.455313 9.302925 11.181105 46 H 5.517860 4.920988 4.374463 6.001153 9.482350 47 H 9.728445 8.524102 8.818559 10.742195 13.283598 48 H 7.835674 7.198959 6.444957 8.069154 11.911490 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597202 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649125 9.214050 2.256001 10.091536 0.000000 46 H 8.468162 7.982869 4.790299 7.426965 4.295989 47 H 13.195829 11.109444 4.703398 11.264573 2.453585 48 H 10.510210 10.134701 6.341535 8.971663 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333611297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2461 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000660 -0.000002684 -0.000002017 2 9 0.000000405 -0.000002001 -0.000000352 3 9 -0.000000258 0.000001263 0.000000398 4 8 -0.000000297 0.000001334 0.000000566 5 7 0.000000167 -0.000000732 0.000002456 6 7 0.000000081 -0.000000212 -0.000001446 7 7 -0.000000326 0.000000225 0.000003735 8 7 -0.000000170 -0.000000665 0.000004778 9 7 -0.000000310 0.000002074 -0.000000751 10 6 0.000000000 0.000000115 0.000000236 11 6 0.000000184 -0.000000338 -0.000001374 12 6 0.000000113 -0.000000990 0.000001274 13 6 -0.000000079 0.000000361 0.000000223 14 6 -0.000000113 0.000000921 -0.000002415 15 6 0.000000006 -0.000001019 -0.000001321 16 6 0.000000112 -0.000000671 0.000000006 17 6 -0.000000395 0.000001751 0.000000539 18 6 0.000000479 -0.000001064 -0.000001269 19 6 0.000000071 -0.000000394 -0.000000001 20 6 -0.000000448 0.000002056 0.000000650 21 6 0.000000435 -0.000001944 0.000003601 22 6 0.000000489 -0.000002467 -0.000001851 23 6 -0.000000157 0.000000999 0.000000328 24 6 0.000000098 -0.000000403 -0.000001401 25 6 -0.000000005 0.000000160 0.000004494 26 6 0.000000258 -0.000001180 -0.000001618 27 6 -0.000000139 0.000001008 -0.000000880 28 6 0.000000160 -0.000000549 -0.000001464 29 6 -0.000000312 0.000001641 -0.000000731 30 6 -0.000000076 0.000000889 -0.000001056 31 6 -0.000000421 0.000001483 -0.000000779 32 1 0.000000294 -0.000001167 -0.000001746 33 1 0.000000179 -0.000001313 0.000001269 34 1 0.000000414 -0.000002175 0.000000899 35 1 -0.000000275 0.000001791 -0.000002138 36 1 -0.000000201 0.000001372 -0.000002392 37 1 -0.000000008 0.000000619 -0.000003542 38 1 -0.000000301 0.000001317 0.000001620 39 1 -0.000000533 0.000002578 0.000000769 40 1 0.000000253 -0.000001238 -0.000000188 41 1 -0.000000637 0.000003133 0.000000879 42 1 0.000000349 -0.000002586 0.000003305 43 1 0.000000705 -0.000003331 -0.000002018 44 1 -0.000000415 0.000001113 0.000005464 45 1 0.000000516 -0.000002278 -0.000001964 46 1 -0.000000295 0.000001608 -0.000000707 47 1 0.000000276 -0.000001157 -0.000001668 48 1 -0.000000531 0.000002747 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000042 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 6.00D-11 DEPred=-2.32D-12 R=-2.59D+01 Trust test=-2.59D+01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00074 0.00161 0.00280 0.00362 0.00550 Eigenvalues --- 0.00568 0.00985 0.01234 0.01510 0.01519 Eigenvalues --- 0.01818 0.01922 0.01962 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02162 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02212 0.02232 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02479 Eigenvalues --- 0.02521 0.02592 0.02913 0.03886 0.04392 Eigenvalues --- 0.04896 0.04965 0.05528 0.05622 0.05695 Eigenvalues --- 0.05862 0.05920 0.06513 0.06713 0.07028 Eigenvalues --- 0.07551 0.08175 0.08598 0.09374 0.12387 Eigenvalues --- 0.14657 0.14892 0.15822 0.15970 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16015 Eigenvalues --- 0.16027 0.16098 0.16118 0.16979 0.17413 Eigenvalues --- 0.17917 0.18936 0.20328 0.21975 0.22247 Eigenvalues --- 0.22781 0.22940 0.23439 0.23921 0.24214 Eigenvalues --- 0.24287 0.24730 0.24844 0.24988 0.25011 Eigenvalues --- 0.25162 0.25777 0.25889 0.26713 0.27559 Eigenvalues --- 0.28358 0.28965 0.29510 0.30561 0.31340 Eigenvalues --- 0.32846 0.33120 0.34059 0.34448 0.34512 Eigenvalues --- 0.34549 0.34594 0.34864 0.35109 0.35381 Eigenvalues --- 0.35411 0.35425 0.35449 0.35477 0.35541 Eigenvalues --- 0.35611 0.35666 0.35782 0.36010 0.36022 Eigenvalues --- 0.36341 0.41279 0.41979 0.42458 0.42795 Eigenvalues --- 0.43003 0.44526 0.45192 0.45712 0.46331 Eigenvalues --- 0.46762 0.47146 0.47606 0.47697 0.47884 Eigenvalues --- 0.48892 0.49100 0.49952 0.50352 0.52625 Eigenvalues --- 0.53430 0.54298 0.56338 0.57136 0.61543 Eigenvalues --- 0.64347 0.66997 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.66046747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52322 0.47678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 -0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 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1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 -0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 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0.00000 0.00000 -0.72663 D7 1.39527 0.00000 -0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 -0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 -0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 D14 -2.09125 -0.00000 -0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 -0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 -0.00000 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1.02316 D60 -3.11750 -0.00000 -0.00000 -0.00000 -0.00000 -3.11750 D61 1.06352 -0.00000 -0.00000 -0.00000 -0.00000 1.06352 D62 -1.02598 -0.00000 -0.00000 -0.00000 -0.00000 -1.02598 D63 1.92544 -0.00000 -0.00000 -0.00000 -0.00001 1.92543 D64 -1.24355 -0.00000 -0.00000 -0.00001 -0.00001 -1.24356 D65 -2.17936 -0.00000 -0.00000 -0.00000 -0.00001 -2.17937 D66 0.93484 -0.00000 -0.00000 -0.00001 -0.00001 0.93483 D67 -0.11275 -0.00000 -0.00000 -0.00000 -0.00001 -0.11275 D68 3.00145 -0.00000 -0.00000 -0.00001 -0.00001 3.00144 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 -0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 -0.00000 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0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.986409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704269 2.570921 2 9 0 -3.564823 -1.109996 1.739305 3 9 0 -6.999546 -1.094730 -1.432831 4 8 0 -0.861947 0.278079 -1.256842 5 7 0 -2.124846 2.034347 0.723250 6 7 0 1.547886 -1.024376 0.235680 7 7 0 -1.821433 2.733853 -0.390102 8 7 0 -3.503577 3.733386 0.726740 9 7 0 8.642983 0.946320 -1.673458 10 6 0 -1.552121 -0.212987 -0.137297 11 6 0 -0.886018 -1.565471 0.263592 12 6 0 -1.425665 0.802114 1.021582 13 6 0 -3.028446 -0.454665 -0.474034 14 6 0 -0.803080 -2.517096 -0.931038 15 6 0 0.477280 -1.386071 0.874176 16 6 0 -3.962272 -0.887634 0.467552 17 6 0 -3.505736 -0.250975 -1.770248 18 6 0 2.648438 -0.970081 1.060239 19 6 0 -5.297760 -1.109817 0.177549 20 6 0 -4.837581 -0.460816 -2.112660 21 6 0 -3.129659 2.640716 1.372372 22 6 0 2.400715 -1.306933 2.367876 23 6 0 -5.712827 -0.887143 -1.126586 24 6 0 3.943321 -0.567491 0.493729 25 6 0 -2.678065 3.740849 -0.344491 26 6 0 5.121884 -0.592194 1.253826 27 6 0 4.010149 -0.145557 -0.841793 28 6 0 6.330830 -0.203676 0.702314 29 6 0 5.214325 0.244607 -1.404750 30 6 0 6.383956 0.218533 -0.633797 31 6 0 7.629347 0.619695 -1.207278 32 1 0 -1.529999 -2.010454 1.028551 33 1 0 -0.367230 1.031185 1.170278 34 1 0 -1.840331 0.404085 1.947710 35 1 0 -0.145408 -2.104214 -1.697330 36 1 0 -1.793414 -2.677825 -1.364717 37 1 0 -0.405309 -3.484069 -0.612469 38 1 0 -1.056710 1.232919 -1.319124 39 1 0 -2.797716 0.074449 -2.524077 40 1 0 -5.986095 -1.444449 0.944370 41 1 0 -5.195995 -0.299708 -3.123043 42 1 0 -3.544003 2.261808 2.296369 43 1 0 3.083539 -1.339291 3.204854 44 1 0 -2.698164 4.503515 -1.110910 45 1 0 5.101917 -0.923630 2.286746 46 1 0 3.099334 -0.127625 -1.429644 47 1 0 7.236902 -0.227385 1.298233 48 1 0 5.255690 0.570983 -2.438520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064525 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329917 8.709045 3.119504 4.804422 7 N 5.922083 4.727469 6.523664 2.775370 1.349415 8 N 7.145100 4.948473 6.340050 4.780372 2.188069 9 N 9.346512 12.841569 15.776960 9.537495 11.084861 10 C 3.853952 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662108 2.957581 6.378895 2.404913 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915734 4.091197 6.377391 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300360 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251825 9.965667 4.387433 5.650167 19 C 6.530192 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946297 3.793659 6.066197 4.199683 1.341154 22 C 1.711045 6.001794 10.141761 5.127944 5.860858 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630071 11.123666 5.183636 6.606427 25 C 7.063487 5.353432 6.575903 4.015152 2.087647 26 C 4.700494 8.715657 12.425768 6.547294 7.726274 27 C 4.971127 8.060547 11.066329 4.908060 6.696230 28 C 6.074675 9.991031 13.529661 7.470370 8.746864 29 C 6.288426 9.423029 12.287117 6.078164 7.848247 30 C 6.761768 10.313816 13.471496 7.272883 8.805592 31 C 8.186359 11.704000 14.730738 8.498308 10.043528 32 H 2.768741 2.335916 6.067363 3.302529 4.099691 33 H 3.269587 3.890122 7.435274 2.588982 2.072530 34 H 3.396696 2.304288 6.347597 3.352949 2.058642 35 H 4.379231 4.948871 6.933125 2.526416 5.187009 36 H 4.785425 3.902682 5.441933 3.101070 5.164690 37 H 3.825415 4.598869 7.061579 3.844150 5.932442 38 H 5.198044 4.597159 6.383430 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852153 40 H 6.933470 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850978 3.417574 6.092130 4.873799 2.130833 43 H 2.446576 6.811837 11.101195 6.171668 6.683343 44 H 7.998409 6.355024 7.067239 4.609480 3.128838 45 H 4.431604 8.686011 12.661355 7.040511 7.963683 46 H 4.900508 7.444345 10.145081 3.985750 6.049886 47 H 6.774614 10.846695 14.521964 8.507365 9.648231 48 H 7.112148 9.903604 12.408739 6.237599 8.161528 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956631 2.253000 0.000000 9 N 7.607157 10.693281 12.691241 0.000000 10 C 3.226066 2.969901 4.486492 10.375159 0.000000 11 C 2.493482 4.448203 5.928239 10.043062 1.560005 12 C 3.577110 2.425098 3.605136 10.424093 1.545775 13 C 4.665949 3.410363 4.382622 11.816245 1.533407 14 C 3.019352 5.376070 7.007813 10.088336 2.549511 15 C 1.297960 4.884286 6.486740 8.866182 2.552972 16 C 5.516730 4.293476 4.650957 12.916647 2.574844 17 C 5.491902 3.694710 4.702136 12.207959 2.546485 18 C 1.376248 5.983507 7.751201 6.861506 4.433054 19 C 6.846426 5.213528 5.193969 14.212608 3.864356 20 C 6.826895 4.719139 5.237660 13.560919 3.841579 21 C 6.050157 2.196917 1.323096 12.277750 3.593237 22 C 2.313746 6.462270 7.934659 7.770163 4.805988 23 C 7.388678 5.366281 5.446548 14.482746 4.329510 24 C 2.452232 6.701672 8.602798 5.392137 5.542900 25 C 6.395516 1.322852 1.352428 11.736339 4.116248 26 C 3.741238 7.872403 9.663697 4.830544 6.827983 27 C 2.827722 6.519384 8.600150 4.831874 5.607112 28 C 4.875228 8.733947 10.593235 3.508965 7.927543 29 C 4.212375 7.531782 9.628949 3.510028 6.899320 30 C 5.068370 8.585722 10.581520 2.591095 7.963292 31 C 6.462914 9.718780 11.720815 1.162525 9.281033 32 H 3.327818 4.960440 6.080938 10.933111 2.142563 33 H 2.960823 2.729207 4.163567 9.448702 2.159093 34 H 4.056053 3.300536 3.916810 11.104357 2.193421 35 H 2.787440 5.284392 7.157582 9.302802 2.826532 36 H 4.057025 5.498811 6.957189 11.052065 2.764093 37 H 3.253370 6.381020 7.967710 10.130431 3.498706 38 H 3.781100 1.923717 4.052783 9.710393 1.932044 39 H 5.263832 3.546746 4.945085 11.505359 2.707554 40 H 7.578890 6.048424 5.746323 15.052532 4.727222 41 H 7.568758 5.297088 5.826745 13.970368 4.711690 42 H 6.400998 3.226019 2.151955 12.884589 4.001866 43 H 3.357589 7.319355 8.675437 7.741406 5.824764 44 H 7.099283 2.102362 2.149127 11.899231 4.950428 45 H 4.104651 8.274990 9.908378 5.631970 7.117388 46 H 2.446315 5.786419 7.947065 5.651977 4.828403 47 H 5.842013 9.678473 11.461772 3.490787 8.905496 48 H 4.841934 7.678522 9.835875 3.492842 7.228868 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671718 4.443027 5.903106 4.274507 2.218467 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936744 5.566009 7.039520 5.325340 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166256 6.698390 8.332604 6.601823 4.727232 27 C 5.216367 5.823944 7.054972 5.366501 4.118809 28 C 7.357299 7.827948 9.436252 7.675443 5.974248 29 C 6.578292 7.091359 8.324572 6.637813 5.503836 30 C 7.539263 8.004438 9.437798 7.695810 6.303773 31 C 8.913464 9.327076 10.736874 9.001199 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119047 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744702 39 H 3.756997 3.870880 2.129759 3.637644 4.940327 40 H 5.146736 5.084341 3.426255 5.615281 6.464019 41 H 5.625598 5.710281 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945661 5.448415 7.188404 5.796433 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979343 45 H 6.352989 6.869364 8.599107 6.911024 4.857620 46 H 4.562617 5.229583 6.210462 4.602935 3.710315 47 H 8.297155 8.727914 10.419691 8.651805 6.871308 48 H 7.041763 7.527698 8.575435 6.965445 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287117 6.820681 4.493858 4.968093 22 C 6.653920 7.288709 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912116 7.791933 1.469603 9.262379 9.160180 25 C 4.871494 4.318852 7.248293 5.537534 5.044196 26 C 9.122905 9.148622 2.509623 10.487863 10.513868 27 C 8.113234 7.573749 2.480287 9.413077 8.944094 28 C 10.318472 10.142674 3.778293 11.675640 11.520573 29 C 9.433844 8.741777 3.759709 10.716439 10.101464 30 C 10.463317 9.965840 4.270439 11.784959 11.338935 31 C 11.808587 11.183250 5.698989 13.115603 12.546375 32 H 2.737042 3.851308 4.306125 3.966280 4.817540 33 H 4.135217 4.487856 3.620970 5.466217 5.743500 34 H 2.891718 4.126244 4.777550 4.168834 5.120368 35 H 4.553596 3.838179 4.086076 5.572318 4.988963 36 H 3.356477 2.997683 5.341053 4.137351 3.839467 37 H 4.534304 4.626662 4.294584 5.495205 5.570967 38 H 4.016373 2.898825 4.923687 5.070991 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665856 4.780472 7.093620 4.351197 5.340933 43 H 7.572336 8.327942 2.219235 8.914225 9.580805 44 H 5.757951 4.867451 7.953634 6.318823 5.497744 45 H 9.245014 9.539568 2.743362 10.613041 10.879457 46 H 7.351411 6.614996 2.666938 8.605751 7.973215 47 H 11.249331 11.172305 4.654271 12.615560 12.549176 48 H 9.774643 8.825236 4.627522 11.002010 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036203 8.844041 0.000000 24 C 7.816115 2.537486 9.796366 0.000000 25 C 2.088504 7.657091 5.589254 7.944001 0.000000 26 C 8.863054 3.026007 11.097041 1.402629 9.064716 27 C 7.977638 3.773732 9.755374 1.402182 7.751365 28 C 9.901535 4.408750 12.200889 2.424060 9.890160 29 C 9.114594 4.955440 10.989126 2.424701 8.696992 30 C 10.020007 5.215678 12.157200 2.801044 9.726799 31 C 11.247014 6.620590 13.427237 4.229613 10.804108 32 H 4.930569 4.211799 4.837613 5.685544 6.023353 33 H 3.203506 3.816092 6.126253 4.646970 3.869982 34 H 2.644976 4.592450 5.110263 6.042239 4.134002 35 H 6.390867 4.862541 5.727405 4.886713 6.512241 36 H 6.128955 5.779474 4.315675 6.388855 6.559180 37 H 6.991042 4.636394 5.931112 5.351699 7.578698 38 H 3.677385 5.656731 5.119684 5.615000 3.141403 39 H 4.677417 7.270702 3.372761 7.413556 4.267012 40 H 5.003098 8.507871 2.161972 9.978248 6.284229 41 H 5.755397 9.427338 2.144303 9.832591 5.512388 42 H 1.081213 6.934024 5.131892 8.204539 3.148262 43 H 7.602781 1.080661 9.815390 2.947049 8.461782 44 H 3.134150 8.477136 6.176377 8.508777 1.081417 45 H 9.016623 2.729467 11.340672 2.164276 9.445045 46 H 7.369896 4.037325 8.850022 2.145964 7.037115 47 H 10.756258 5.069345 13.191304 3.407429 10.805183 48 H 9.440380 5.897364 11.142517 3.408302 8.796447 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137529 8.072392 7.516126 8.388233 33 H 5.724745 4.959294 6.826996 6.197034 7.035168 34 H 7.067283 6.504733 8.287838 7.812336 8.621920 35 H 6.224137 4.673001 7.163239 5.859121 7.011337 36 H 7.682966 6.353517 8.740559 7.592801 8.705889 37 H 6.511210 5.540264 7.606918 6.790509 7.733293 38 H 6.937300 5.272675 7.792674 6.349014 7.540700 39 H 8.799830 7.016089 9.685933 8.091641 9.375340 40 H 11.144922 10.237304 12.381629 11.568089 12.580710 41 H 11.211652 9.485829 12.145381 10.565206 11.855808 42 H 9.183126 8.526938 10.302036 9.719860 10.551076 43 H 2.918821 4.319602 4.254083 5.319533 5.296679 44 H 9.628675 8.166257 10.342541 8.990669 10.053537 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352685 3.259400 0.000000 34 H 9.983749 2.602145 1.779798 0.000000 35 H 8.252675 3.058808 4.254775 4.738211 0.000000 36 H 9.984331 2.498500 4.713487 4.524659 1.776397 37 H 9.041591 2.475765 4.854602 4.871503 1.774394 38 H 8.708395 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309883 4.524474 4.584988 3.530555 40 H 13.938097 4.492688 6.144220 4.648776 6.444183 41 H 13.000187 5.796715 6.597034 6.121139 5.549534 42 H 11.824374 4.890378 3.588091 2.544640 6.823652 43 H 6.630905 5.145045 4.654725 5.372548 5.919681 44 H 11.034076 6.955120 4.763838 5.186170 7.107920 45 H 4.580171 6.837144 5.914336 7.076198 6.693359 46 H 4.596624 5.569424 4.485477 6.007456 3.808794 47 H 2.673788 8.950453 7.708644 9.122321 8.185009 48 H 2.674431 8.045494 6.697197 8.343883 6.072718 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150834 4.694775 2.413517 0.000000 40 H 4.942841 6.142392 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392815 7.164345 4.507441 5.345856 4.639833 43 H 6.815961 5.598579 6.650136 8.331175 9.347680 44 H 7.242557 8.325090 3.665313 4.650115 7.100207 45 H 7.997248 6.729846 7.455313 9.302923 11.181110 46 H 5.517855 4.920977 4.374471 6.001151 9.482351 47 H 9.728441 8.524092 8.818562 10.742193 13.283603 48 H 7.835667 7.198946 6.444967 8.069152 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217754 0.000000 43 H 10.472522 7.597208 0.000000 44 H 5.775707 4.165362 9.283981 0.000000 45 H 11.649124 9.214067 2.256002 10.091543 0.000000 46 H 8.468158 7.982887 4.790299 7.426980 4.295989 47 H 13.195826 11.109467 4.703399 11.264587 2.453585 48 H 10.510204 10.134725 6.341535 8.971686 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331372065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3120 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000559 -0.000002772 -0.000001832 2 9 0.000000409 -0.000001993 -0.000000345 3 9 -0.000000264 0.000001270 0.000000406 4 8 -0.000000277 0.000001252 0.000000582 5 7 0.000000007 -0.000000911 0.000002842 6 7 0.000000123 -0.000000213 -0.000001309 7 7 -0.000000074 0.000000384 0.000003181 8 7 0.000000149 -0.000001075 0.000004837 9 7 -0.000000437 0.000002046 -0.000000687 10 6 -0.000000017 0.000000035 0.000000143 11 6 0.000000063 -0.000000305 -0.000001399 12 6 0.000000219 -0.000001237 0.000001228 13 6 -0.000000100 0.000000396 0.000000224 14 6 -0.000000097 0.000000943 -0.000002445 15 6 0.000000376 -0.000000918 -0.000001497 16 6 0.000000123 -0.000000652 -0.000000025 17 6 -0.000000315 0.000001744 0.000000611 18 6 0.000000080 -0.000001061 -0.000001636 19 6 0.000000124 -0.000000389 0.000000077 20 6 -0.000000425 0.000002069 0.000000601 21 6 0.000000070 -0.000001425 0.000003597 22 6 0.000000572 -0.000002472 -0.000001767 23 6 -0.000000258 0.000000979 0.000000321 24 6 0.000000149 -0.000000422 -0.000001314 25 6 -0.000000311 0.000000321 0.000004730 26 6 0.000000305 -0.000001189 -0.000001611 27 6 -0.000000197 0.000001021 -0.000000937 28 6 0.000000148 -0.000000565 -0.000001432 29 6 -0.000000306 0.000001660 -0.000000747 30 6 -0.000000178 0.000000864 -0.000000996 31 6 -0.000000155 0.000001561 -0.000000906 32 1 0.000000285 -0.000001175 -0.000001720 33 1 0.000000239 -0.000001264 0.000001276 34 1 0.000000389 -0.000002165 0.000000911 35 1 -0.000000292 0.000001781 -0.000002100 36 1 -0.000000190 0.000001375 -0.000002383 37 1 -0.000000011 0.000000618 -0.000003531 38 1 -0.000000325 0.000001370 0.000001649 39 1 -0.000000527 0.000002572 0.000000760 40 1 0.000000235 -0.000001233 -0.000000198 41 1 -0.000000654 0.000003132 0.000000853 42 1 0.000000442 -0.000002585 0.000003206 43 1 0.000000738 -0.000003337 -0.000001955 44 1 -0.000000367 0.000001040 0.000005465 45 1 0.000000508 -0.000002294 -0.000001963 46 1 -0.000000296 0.000001608 -0.000000680 47 1 0.000000289 -0.000001159 -0.000001677 48 1 -0.000000528 0.000002768 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000027 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= -6.82D-12 DEPred=-2.99D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00077 0.00202 0.00281 0.00363 0.00528 Eigenvalues --- 0.00565 0.00979 0.01242 0.01502 0.01521 Eigenvalues --- 0.01819 0.01922 0.01962 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02158 0.02175 0.02190 Eigenvalues --- 0.02196 0.02206 0.02211 0.02229 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02312 0.02477 Eigenvalues --- 0.02521 0.02596 0.02907 0.03874 0.04398 Eigenvalues --- 0.04878 0.04963 0.05524 0.05616 0.05695 Eigenvalues --- 0.05837 0.05915 0.06513 0.06712 0.06993 Eigenvalues --- 0.07516 0.08174 0.08600 0.09369 0.12221 Eigenvalues --- 0.14371 0.14684 0.15824 0.15969 0.15980 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16015 Eigenvalues --- 0.16016 0.16098 0.16116 0.16969 0.17413 Eigenvalues --- 0.17888 0.18922 0.20022 0.21976 0.22265 Eigenvalues --- 0.22780 0.22901 0.23437 0.23867 0.24215 Eigenvalues --- 0.24296 0.24735 0.24857 0.24976 0.25008 Eigenvalues --- 0.25154 0.25766 0.25888 0.26655 0.27549 Eigenvalues --- 0.28349 0.28874 0.29469 0.30510 0.31272 Eigenvalues --- 0.32817 0.33110 0.34155 0.34449 0.34511 Eigenvalues --- 0.34546 0.34610 0.34858 0.35091 0.35352 Eigenvalues --- 0.35406 0.35421 0.35446 0.35475 0.35541 Eigenvalues --- 0.35604 0.35667 0.35782 0.35975 0.36029 Eigenvalues --- 0.36434 0.41265 0.41966 0.42458 0.42707 Eigenvalues --- 0.42970 0.44555 0.45225 0.45692 0.46327 Eigenvalues --- 0.46755 0.47136 0.47569 0.47693 0.47850 Eigenvalues --- 0.48900 0.49101 0.49988 0.50216 0.52666 Eigenvalues --- 0.53416 0.54321 0.56265 0.57110 0.61577 Eigenvalues --- 0.64367 0.67177 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.96902058D-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= 7.72323637D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 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D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000033 0.000004 NO Predicted change in Energy=-4.607562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704300 2.570916 2 9 0 -3.564817 -1.109975 1.739315 3 9 0 -6.999556 -1.094718 -1.432803 4 8 0 -0.861948 0.278055 -1.256859 5 7 0 -2.124825 2.034347 0.723227 6 7 0 1.547881 -1.024382 0.235681 7 7 0 -1.821416 2.733841 -0.390134 8 7 0 -3.503541 3.733398 0.726716 9 7 0 8.642966 0.946377 -1.673434 10 6 0 -1.552119 -0.212998 -0.137305 11 6 0 -0.886022 -1.565483 0.263591 12 6 0 -1.425651 0.802112 1.021564 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803088 -2.517115 -0.931033 15 6 0 0.477276 -1.386085 0.874175 16 6 0 -3.962272 -0.887623 0.467563 17 6 0 -3.505743 -0.250990 -1.770246 18 6 0 2.648433 -0.970093 1.060239 19 6 0 -5.297762 -1.109800 0.177568 20 6 0 -4.837591 -0.460825 -2.112650 21 6 0 -3.129626 2.640731 1.372354 22 6 0 2.400713 -1.306959 2.367874 23 6 0 -5.712835 -0.887137 -1.126567 24 6 0 3.943314 -0.567491 0.493733 25 6 0 -2.678040 3.740844 -0.344523 26 6 0 5.121883 -0.592233 1.253819 27 6 0 4.010133 -0.145506 -0.841773 28 6 0 6.330827 -0.203700 0.702312 29 6 0 5.214307 0.244673 -1.404725 30 6 0 6.383944 0.218562 -0.633783 31 6 0 7.629333 0.619740 -1.207258 32 1 0 -1.530006 -2.010458 1.028553 33 1 0 -0.367213 1.031177 1.170253 34 1 0 -1.840314 0.404092 1.947698 35 1 0 -0.145412 -2.104242 -1.697325 36 1 0 -1.793423 -2.677840 -1.364713 37 1 0 -0.405325 -3.484089 -0.612457 38 1 0 -1.056707 1.232896 -1.319147 39 1 0 -2.797724 0.074422 -2.524082 40 1 0 -5.986096 -1.444420 0.944396 41 1 0 -5.196009 -0.299726 -3.123033 42 1 0 -3.543964 2.261835 2.296359 43 1 0 3.083538 -1.339321 3.204851 44 1 0 -2.698140 4.503504 -1.110949 45 1 0 5.101923 -0.923712 2.286725 46 1 0 3.099313 -0.127546 -1.429616 47 1 0 7.236904 -0.227439 1.298222 48 1 0 5.255665 0.571090 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064542 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329908 8.709045 3.119502 4.804403 7 N 5.922103 4.727465 6.523661 2.775370 1.349415 8 N 7.145115 4.948472 6.340059 4.780374 2.188069 9 N 9.346511 12.841550 15.776960 9.537483 11.084809 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915726 4.091204 6.377398 2.814712 5.019898 15 C 1.747557 4.142851 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251814 9.965665 4.387436 5.650153 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946311 3.793659 6.066205 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127954 5.860860 23 C 7.489514 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630059 11.123665 5.183635 6.606401 25 C 7.063506 5.353429 6.575904 4.015153 2.087647 26 C 4.700494 8.715648 12.425768 6.547300 7.726268 27 C 4.971126 8.060527 11.066326 4.908042 6.696170 28 C 6.074675 9.991020 13.529662 7.470372 8.746847 29 C 6.288426 9.423008 12.287115 6.078146 7.848182 30 C 6.761767 10.313799 13.471496 7.272875 8.805549 31 C 8.186358 11.703982 14.730737 8.498298 10.043479 32 H 2.768739 2.335917 6.067358 3.302529 4.099693 33 H 3.269608 3.890120 7.435275 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948878 6.933138 2.526415 5.187010 36 H 4.785419 3.902695 5.441942 3.101062 5.164690 37 H 3.825401 4.598873 7.061582 3.844149 5.932442 38 H 5.198061 4.597157 6.383429 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933465 2.570281 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417577 6.092143 4.873802 2.130833 43 H 2.446576 6.811829 11.101192 6.171679 6.683348 44 H 7.998429 6.355020 7.067238 4.609480 3.128838 45 H 4.431603 8.686007 12.661355 7.040525 7.963700 46 H 4.900507 7.444321 10.145077 3.985718 6.049804 47 H 6.774614 10.846687 14.521965 8.507372 9.648226 48 H 7.112147 9.903579 12.408737 6.237572 8.161444 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.956612 2.253001 0.000000 9 N 7.607158 10.693231 12.691172 0.000000 10 C 3.226059 2.969900 4.486494 10.375143 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577091 2.425098 3.605136 10.424053 1.545775 13 C 4.665946 3.410362 4.382628 11.816235 1.533408 14 C 3.019359 5.376068 7.007817 10.088354 2.549511 15 C 1.297960 4.884286 6.486737 8.866183 2.552972 16 C 5.516725 4.293473 4.650960 12.916634 2.574844 17 C 5.491902 3.694710 4.702146 12.207956 2.546485 18 C 1.376248 5.983499 7.751184 6.861506 4.433051 19 C 6.846422 5.213525 5.193973 14.212599 3.864356 20 C 6.826895 4.719138 5.237671 13.560920 3.841579 21 C 6.050136 2.196917 1.323096 12.277687 3.593240 22 C 2.313746 6.462279 7.934659 7.770162 4.805991 23 C 7.388677 5.366279 5.446556 14.482743 4.329510 24 C 2.452232 6.701651 8.602766 5.392137 5.542892 25 C 6.395500 1.322853 1.352428 11.736278 4.116249 26 C 3.741237 7.872405 9.663688 4.830544 6.827982 27 C 2.827723 6.519324 8.600079 4.831874 5.607092 28 C 4.875227 8.733937 10.593212 3.508965 7.927539 29 C 4.212376 7.531717 9.628869 3.510028 6.899299 30 C 5.068370 8.585681 10.581464 2.591095 7.963279 31 C 6.462915 9.718733 11.720751 1.162525 9.281018 32 H 3.327819 4.960440 6.080940 10.933113 2.142563 33 H 2.960799 2.729209 4.163566 9.448654 2.159093 34 H 4.056033 3.300537 3.916810 11.104316 2.193421 35 H 2.787445 5.284391 7.157587 9.302819 2.826533 36 H 4.057030 5.498807 6.957194 11.052080 2.764091 37 H 3.253385 6.381018 7.967713 10.130463 3.498705 38 H 3.781093 1.923716 4.052785 9.710369 1.932044 39 H 5.263833 3.546747 4.945095 11.505359 2.707553 40 H 7.578886 6.048420 5.746326 15.052522 4.727223 41 H 7.568760 5.297088 5.826757 13.970373 4.711690 42 H 6.400976 3.226019 2.151955 12.884523 4.001870 43 H 3.357589 7.319367 8.675439 7.741403 5.824768 44 H 7.099269 2.102362 2.149127 11.899169 4.950428 45 H 4.104648 8.275016 9.908396 5.631970 7.117394 46 H 2.446317 5.786332 7.946970 5.651977 4.828373 47 H 5.842012 9.678476 11.461763 3.490787 8.905497 48 H 4.841936 7.678432 9.835770 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819915 4.485909 17 C 3.567537 3.637308 1.396232 3.625458 4.913842 18 C 3.671717 4.443013 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838556 5.823457 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894420 2.531226 3.605675 6.109153 5.428920 22 C 3.911198 4.571847 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565986 7.039514 5.325348 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698383 8.332604 6.601821 4.727231 27 C 5.216369 5.823895 7.054959 5.366526 4.118810 28 C 7.357299 7.827932 9.436249 7.675445 5.974248 29 C 6.578294 7.091308 8.324559 6.637839 5.503837 30 C 7.539264 8.004403 9.437790 7.695824 6.303773 31 C 8.913465 9.327038 10.736865 9.001216 7.714118 32 H 1.094479 2.814513 2.631267 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830885 4.230411 3.119039 35 H 2.164246 4.180701 3.539694 1.090966 2.741551 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744707 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615290 6.464017 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914105 6.384890 5.612512 43 H 4.945662 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979344 45 H 6.352985 6.869375 8.599111 6.911010 4.857617 46 H 4.562621 5.229516 6.210443 4.602973 3.710317 47 H 8.297153 8.727908 10.419692 8.651802 6.871307 48 H 7.041766 7.527634 8.575417 6.965480 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736473 4.287127 6.820662 4.493864 4.968103 22 C 6.653916 7.288712 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912108 7.791933 1.469603 9.262373 9.160180 25 C 4.871493 4.318856 7.248282 5.537533 5.044200 26 C 9.122901 9.148625 2.509623 10.487860 10.513872 27 C 8.113220 7.573743 2.480287 9.413067 8.944092 28 C 10.318466 10.142676 3.778293 11.675635 11.520577 29 C 9.433830 8.741771 3.759709 10.716429 10.101462 30 C 10.463306 9.965838 4.270439 11.784952 11.338935 31 C 11.808576 11.183248 5.698989 13.115595 12.546376 32 H 2.737039 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620953 5.466216 5.743501 34 H 2.891718 4.126244 4.777532 4.168834 5.120368 35 H 4.553605 3.838188 4.086077 5.572329 4.988974 36 H 3.356488 2.997681 5.341055 4.137363 3.839469 37 H 4.534307 4.626661 4.294593 5.495209 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665864 4.780484 7.093597 4.351207 5.340946 43 H 7.572332 8.327946 2.219235 8.914220 9.580807 44 H 5.757949 4.867454 7.953625 6.318820 5.497747 45 H 9.245013 9.539574 2.743361 10.613040 10.879462 46 H 7.351393 6.614985 2.666938 8.605738 7.973209 47 H 11.249328 11.172310 4.654271 12.615557 12.549181 48 H 9.774625 8.825227 4.627522 11.001997 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036211 8.844039 0.000000 24 C 7.816083 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589256 7.943976 0.000000 26 C 8.863042 3.026007 11.097041 1.402629 9.064714 27 C 7.977571 3.773730 9.755369 1.402182 7.751299 28 C 9.901511 4.408749 12.200888 2.424060 9.890145 29 C 9.114520 4.955438 10.989121 2.424701 8.696917 30 C 10.019955 5.215676 12.157197 2.801043 9.726751 31 C 11.246955 6.620589 13.427234 4.229613 10.804051 32 H 4.930572 4.211798 4.837608 5.685544 6.023354 33 H 3.203504 3.816096 6.126254 4.646941 3.869983 34 H 2.644976 4.592445 5.110263 6.042213 4.134002 35 H 6.390871 4.862536 5.727417 4.886719 6.512243 36 H 6.128962 5.779472 4.315683 6.388861 6.559179 37 H 6.991045 4.636390 5.931115 5.351716 7.578699 38 H 3.677387 5.656743 5.119683 5.614992 3.141404 39 H 4.677426 7.270708 3.372761 7.413559 4.267018 40 H 5.003102 8.507864 2.161972 9.978241 6.284227 41 H 5.755409 9.427341 2.144303 9.832594 5.512394 42 H 1.081213 6.934016 5.131904 8.204503 3.148262 43 H 7.602780 1.080661 9.815387 2.947048 8.461791 44 H 3.134150 8.477145 6.176377 8.508754 1.081417 45 H 9.016636 2.729468 11.340674 2.164275 9.445071 46 H 7.369808 4.037324 8.850015 2.145964 7.037021 47 H 10.756247 5.069346 13.191305 3.407429 10.805183 48 H 9.440286 5.897362 11.142510 3.408302 8.796345 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724737 4.959233 6.826978 6.196972 7.035126 34 H 7.067271 6.504686 8.287819 7.812287 8.621883 35 H 6.224132 4.673026 7.163239 5.859147 7.011349 36 H 7.682963 6.353538 8.740561 7.592823 8.705902 37 H 6.511210 5.540307 7.606926 6.790554 7.733321 38 H 6.937307 5.272641 7.792673 6.348978 7.540681 39 H 8.799837 7.016085 9.685939 8.091636 9.375341 40 H 11.144917 10.237294 12.381623 11.568078 12.580701 41 H 11.211658 9.485830 12.145387 10.565208 11.855812 42 H 9.183109 8.526872 10.302006 9.719787 10.551020 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628677 8.166191 10.342530 8.990593 10.053489 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352639 3.259403 0.000000 34 H 9.983710 2.602147 1.779798 0.000000 35 H 8.252690 3.058808 4.254768 4.738209 0.000000 36 H 9.984345 2.498501 4.713484 4.524662 1.776397 37 H 9.041622 2.475764 4.854599 4.871502 1.774394 38 H 8.708373 4.031755 2.590986 3.460236 3.479937 39 H 10.524015 4.309878 4.524475 4.584989 3.530561 40 H 13.938087 4.492686 6.144220 4.648776 6.444195 41 H 13.000192 5.796710 6.597035 6.121140 5.549545 42 H 11.824312 4.890383 3.588088 2.544640 6.823657 43 H 6.630903 5.145045 4.654732 5.372545 5.919675 44 H 11.034019 6.955120 4.763838 5.186170 7.107922 45 H 4.580171 6.837140 5.914351 7.076203 6.693342 46 H 4.596625 5.569429 4.485393 6.007395 3.808836 47 H 2.673788 8.950452 7.708637 9.122310 8.185003 48 H 2.674431 8.045499 6.697120 8.343823 6.072754 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150826 4.694772 2.413518 0.000000 40 H 4.942855 6.142397 6.049010 4.950044 0.000000 41 H 4.508292 6.276449 4.768307 2.500100 4.298667 42 H 6.392825 7.164349 4.507443 5.345867 4.639842 43 H 6.815959 5.598575 6.650149 8.331181 9.347672 44 H 7.242555 8.325090 3.665314 4.650121 7.100204 45 H 7.997234 6.729827 7.455333 9.302932 11.181106 46 H 5.517887 4.921039 4.374415 6.001141 9.482339 47 H 9.728437 8.524091 8.818570 10.742201 13.283598 48 H 7.835698 7.199004 6.444916 8.069144 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217769 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775712 4.165362 9.283993 0.000000 45 H 11.649130 9.214073 2.256006 10.091572 0.000000 46 H 8.468156 7.982803 4.790295 7.426885 4.295988 47 H 13.195834 11.109450 4.703400 11.264591 2.453586 48 H 10.510205 10.134634 6.341532 8.971579 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337443061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1632 1434. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000686 -0.000002712 -0.000001896 2 9 0.000000404 -0.000002026 -0.000000257 3 9 -0.000000279 0.000001264 0.000000370 4 8 -0.000000273 0.000001322 0.000000571 5 7 0.000000022 -0.000000779 0.000002712 6 7 -0.000000021 -0.000000240 -0.000001347 7 7 -0.000000261 0.000000277 0.000003585 8 7 -0.000000106 -0.000000897 0.000004890 9 7 -0.000000482 0.000002009 -0.000000672 10 6 -0.000000065 0.000000090 0.000000278 11 6 0.000000134 -0.000000350 -0.000001425 12 6 0.000000202 -0.000001156 0.000001248 13 6 -0.000000071 0.000000354 0.000000295 14 6 -0.000000134 0.000000972 -0.000002397 15 6 0.000000132 -0.000000926 -0.000001519 16 6 0.000000161 -0.000000607 -0.000000180 17 6 -0.000000367 0.000001752 0.000000565 18 6 0.000000483 -0.000001079 -0.000001325 19 6 -0.000000031 -0.000000403 -0.000000079 20 6 -0.000000427 0.000002069 0.000000611 21 6 0.000000364 -0.000001774 0.000003518 22 6 0.000000461 -0.000002465 -0.000001826 23 6 -0.000000130 0.000000967 0.000000499 24 6 0.000000120 -0.000000413 -0.000001350 25 6 -0.000000035 0.000000287 0.000004452 26 6 0.000000225 -0.000001165 -0.000001638 27 6 -0.000000187 0.000000977 -0.000000841 28 6 0.000000092 -0.000000599 -0.000001317 29 6 -0.000000429 0.000001637 -0.000000826 30 6 -0.000000242 0.000000825 -0.000000948 31 6 0.000000089 0.000001661 -0.000001025 32 1 0.000000308 -0.000001187 -0.000001730 33 1 0.000000191 -0.000001293 0.000001270 34 1 0.000000414 -0.000002144 0.000000897 35 1 -0.000000280 0.000001776 -0.000002136 36 1 -0.000000190 0.000001364 -0.000002387 37 1 0.000000003 0.000000609 -0.000003555 38 1 -0.000000306 0.000001339 0.000001607 39 1 -0.000000544 0.000002587 0.000000750 40 1 0.000000286 -0.000001235 -0.000000177 41 1 -0.000000641 0.000003139 0.000000864 42 1 0.000000394 -0.000002574 0.000003233 43 1 0.000000698 -0.000003327 -0.000002022 44 1 -0.000000419 0.000001129 0.000005457 45 1 0.000000532 -0.000002265 -0.000001969 46 1 -0.000000292 0.000001602 -0.000000726 47 1 0.000000320 -0.000001145 -0.000001658 48 1 -0.000000509 0.000002753 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001491 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 0.000000045 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -7.37D-11 DEPred=-4.61D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00078 0.00152 0.00297 0.00362 0.00552 Eigenvalues --- 0.00565 0.00980 0.01238 0.01511 0.01518 Eigenvalues --- 0.01818 0.01922 0.01964 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02163 0.02176 0.02190 Eigenvalues --- 0.02196 0.02206 0.02211 0.02232 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02311 0.02481 Eigenvalues --- 0.02521 0.02594 0.02911 0.03886 0.04386 Eigenvalues --- 0.04895 0.04965 0.05529 0.05619 0.05695 Eigenvalues --- 0.05835 0.05923 0.06532 0.06711 0.07023 Eigenvalues --- 0.07547 0.08194 0.08597 0.09374 0.12386 Eigenvalues --- 0.14593 0.14828 0.15813 0.15970 0.15987 Eigenvalues --- 0.16001 0.16003 0.16008 0.16011 0.16016 Eigenvalues --- 0.16020 0.16097 0.16116 0.16986 0.17423 Eigenvalues --- 0.17908 0.18920 0.20213 0.21970 0.22263 Eigenvalues --- 0.22765 0.22937 0.23432 0.23921 0.24227 Eigenvalues --- 0.24279 0.24732 0.24846 0.24965 0.25009 Eigenvalues --- 0.25168 0.25779 0.25882 0.26649 0.27545 Eigenvalues --- 0.28367 0.28932 0.29482 0.30600 0.31098 Eigenvalues --- 0.32702 0.33112 0.33982 0.34449 0.34514 Eigenvalues --- 0.34526 0.34617 0.34858 0.35084 0.35394 Eigenvalues --- 0.35415 0.35431 0.35443 0.35480 0.35545 Eigenvalues --- 0.35606 0.35666 0.35787 0.35977 0.36025 Eigenvalues --- 0.36302 0.41261 0.42032 0.42454 0.42727 Eigenvalues --- 0.43006 0.44526 0.45252 0.45692 0.46395 Eigenvalues --- 0.46767 0.47145 0.47578 0.47694 0.47887 Eigenvalues --- 0.48844 0.49117 0.50031 0.50297 0.52570 Eigenvalues --- 0.53424 0.54376 0.56357 0.57092 0.61464 Eigenvalues --- 0.64312 0.66981 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.58612030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23832 0.76168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.678662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704287 2.570916 2 9 0 -3.564819 -1.109988 1.739309 3 9 0 -6.999552 -1.094721 -1.432816 4 8 0 -0.861948 0.278068 -1.256851 5 7 0 -2.124835 2.034346 0.723241 6 7 0 1.547884 -1.024379 0.235679 7 7 0 -1.821425 2.733847 -0.390115 8 7 0 -3.503558 3.733391 0.726734 9 7 0 8.642976 0.946347 -1.673445 10 6 0 -1.552120 -0.212993 -0.137302 11 6 0 -0.886020 -1.565478 0.263589 12 6 0 -1.425658 0.802111 1.021573 13 6 0 -3.028447 -0.454667 -0.474034 14 6 0 -0.803084 -2.517105 -0.931040 15 6 0 0.477278 -1.386079 0.874173 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505740 -0.250981 -1.770247 18 6 0 2.648435 -0.970088 1.060238 19 6 0 -5.297761 -1.109808 0.177559 20 6 0 -4.837587 -0.460817 -2.112655 21 6 0 -3.129641 2.640722 1.372368 22 6 0 2.400713 -1.306948 2.367873 23 6 0 -5.712832 -0.887138 -1.126576 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678053 3.740847 -0.344502 26 6 0 5.121881 -0.592199 1.253827 27 6 0 4.010144 -0.145546 -0.841788 28 6 0 6.330826 -0.203674 0.702318 29 6 0 5.214319 0.244625 -1.404742 30 6 0 6.383950 0.218546 -0.633790 31 6 0 7.629341 0.619716 -1.207268 32 1 0 -1.530002 -2.010458 1.028548 33 1 0 -0.367221 1.031179 1.170266 34 1 0 -1.840322 0.404086 1.947704 35 1 0 -0.145410 -2.104225 -1.697331 36 1 0 -1.793419 -2.677831 -1.364719 37 1 0 -0.405317 -3.484078 -0.612468 38 1 0 -1.056709 1.232909 -1.319135 39 1 0 -2.797721 0.074439 -2.524079 40 1 0 -5.986095 -1.444435 0.944383 41 1 0 -5.196003 -0.299713 -3.123037 42 1 0 -3.543981 2.261819 2.296368 43 1 0 3.083538 -1.339309 3.204851 44 1 0 -2.698153 4.503511 -1.110923 45 1 0 5.101914 -0.923644 2.286744 46 1 0 3.099329 -0.127610 -1.429638 47 1 0 7.236898 -0.227387 1.298236 48 1 0 5.255683 0.571010 -2.438510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709046 3.119504 4.804412 7 N 5.922092 4.727466 6.523661 2.775370 1.349415 8 N 7.145106 4.948473 6.340055 4.780374 2.188069 9 N 9.346512 12.841560 15.776962 9.537491 11.084836 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091201 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251819 9.965666 4.387435 5.650159 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127949 5.860857 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630064 11.123666 5.183636 6.606414 25 C 7.063496 5.353431 6.575903 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547295 7.726264 27 C 4.971127 8.060539 11.066330 4.908056 6.696209 28 C 6.074675 9.991023 13.529661 7.470369 8.746849 29 C 6.288426 9.423020 12.287119 6.078159 7.848223 30 C 6.761768 10.313807 13.471497 7.272881 8.805571 31 C 8.186359 11.703991 14.730739 8.498304 10.043505 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269597 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948875 6.933133 2.526415 5.187009 36 H 4.785422 3.902689 5.441939 3.101066 5.164690 37 H 3.825409 4.598872 7.061582 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322616 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850981 3.417576 6.092138 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171674 6.683344 44 H 7.998418 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686005 12.661354 7.040514 7.963677 46 H 4.900508 7.444337 10.145082 3.985743 6.049862 47 H 6.774614 10.846688 14.521963 8.507365 9.648218 48 H 7.112148 9.903595 12.408742 6.237592 8.161499 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693259 12.691208 0.000000 10 C 3.226063 2.969900 4.486493 10.375152 0.000000 11 C 2.493482 4.448203 5.928240 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424073 1.545775 13 C 4.665948 3.410362 4.382626 11.816241 1.533407 14 C 3.019356 5.376069 7.007815 10.088345 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516727 4.293474 4.650959 12.916641 2.574844 17 C 5.491903 3.694710 4.702142 12.207959 2.546485 18 C 1.376248 5.983503 7.751191 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212605 3.864356 20 C 6.826896 4.719138 5.237666 13.560921 3.841579 21 C 6.050146 2.196917 1.323096 12.277720 3.593239 22 C 2.313746 6.462274 7.934657 7.770163 4.805989 23 C 7.388678 5.366279 5.446553 14.482746 4.329510 24 C 2.452232 6.701662 8.602781 5.392138 5.542896 25 C 6.395508 1.322853 1.352428 11.736311 4.116249 26 C 3.741238 7.872396 9.663683 4.830544 6.827980 27 C 2.827722 6.519365 8.600125 4.831874 5.607105 28 C 4.875228 8.733936 10.593215 3.508965 7.927539 29 C 4.212375 7.531759 9.628919 3.510028 6.899313 30 C 5.068370 8.585703 10.581493 2.591095 7.963286 31 C 6.462915 9.718759 11.720784 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960810 2.729208 4.163566 9.448679 2.159093 34 H 4.056042 3.300537 3.916810 11.104337 2.193421 35 H 2.787443 5.284391 7.157585 9.302810 2.826532 36 H 4.057028 5.498809 6.957192 11.052072 2.764092 37 H 3.253377 6.381019 7.967712 10.130446 3.498705 38 H 3.781097 1.923717 4.052785 9.710383 1.932044 39 H 5.263833 3.546746 4.945091 11.505361 2.707553 40 H 7.578888 6.048421 5.746324 15.052527 4.727222 41 H 7.568760 5.297087 5.826752 13.970373 4.711690 42 H 6.400986 3.226019 2.151955 12.884557 4.001869 43 H 3.357589 7.319361 8.675436 7.741405 5.824766 44 H 7.099277 2.102362 2.149127 11.899203 4.950428 45 H 4.104650 8.274989 9.908369 5.631970 7.117387 46 H 2.446315 5.786395 7.947037 5.651977 4.828395 47 H 5.842013 9.678464 11.461753 3.490787 8.905493 48 H 4.841934 7.678493 9.835840 3.492843 7.228859 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166445 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571845 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524523 24 C 4.936744 5.565997 7.039517 5.325344 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166256 6.698380 8.332603 6.601826 4.727232 27 C 5.216367 5.823926 7.054968 5.366509 4.118810 28 C 7.357299 7.827935 9.436249 7.675447 5.974248 29 C 6.578293 7.091339 8.324568 6.637822 5.503836 30 C 7.539263 8.004421 9.437795 7.695817 6.303773 31 C 8.913465 9.327057 10.736870 9.001207 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870880 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612515 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979344 45 H 6.352989 6.869359 8.599106 6.911024 4.857620 46 H 4.562618 5.229562 6.210458 4.602945 3.710316 47 H 8.297155 8.727903 10.419689 8.651808 6.871307 48 H 7.041764 7.527676 8.575430 6.965456 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287123 6.820670 4.493861 4.968099 22 C 6.653917 7.288711 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791934 1.469603 9.262376 9.160181 25 C 4.871493 4.318854 7.248287 5.537533 5.044198 26 C 9.122901 9.148622 2.509623 10.487860 10.513870 27 C 8.113229 7.573749 2.480287 9.413074 8.944096 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433839 8.741777 3.759709 10.716436 10.101466 30 C 10.463312 9.965840 4.270439 11.784956 11.338936 31 C 11.808582 11.183250 5.698990 13.115600 12.546377 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620961 5.466217 5.743500 34 H 2.891718 4.126244 4.777540 4.168834 5.120368 35 H 4.553601 3.838184 4.086077 5.572325 4.988969 36 H 3.356483 2.997682 5.341055 4.137358 3.839468 37 H 4.534306 4.626662 4.294589 5.495208 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780479 7.093607 4.351203 5.340940 43 H 7.572333 8.327944 2.219236 8.914221 9.580806 44 H 5.757950 4.867453 7.953630 6.318821 5.497745 45 H 9.245010 9.539569 2.743362 10.613038 10.879458 46 H 7.351406 6.614996 2.666937 8.605749 7.973216 47 H 11.249327 11.172306 4.654271 12.615557 12.549178 48 H 9.774638 8.825236 4.627522 11.002007 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816098 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589255 7.943988 0.000000 26 C 8.863038 3.026007 11.097040 1.402629 9.064706 27 C 7.977613 3.773732 9.755374 1.402182 7.751343 28 C 9.901515 4.408750 12.200888 2.424060 9.890145 29 C 9.114565 4.955440 10.989126 2.424701 8.696966 30 C 10.019981 5.215677 12.157200 2.801044 9.726777 31 C 11.246985 6.620590 13.427237 4.229613 10.804082 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203504 3.816093 6.126253 4.646954 3.869982 34 H 2.644976 4.592446 5.110263 6.042225 4.134002 35 H 6.390870 4.862539 5.727412 4.886716 6.512242 36 H 6.128959 5.779473 4.315680 6.388858 6.559180 37 H 6.991044 4.636393 5.931115 5.351708 7.578699 38 H 3.677387 5.656737 5.119683 5.614997 3.141404 39 H 4.677422 7.270705 3.372761 7.413558 4.267016 40 H 5.003100 8.507866 2.161972 9.978244 6.284228 41 H 5.755404 9.427339 2.144303 9.832594 5.512391 42 H 1.081213 6.934018 5.131899 8.204519 3.148262 43 H 7.602778 1.080661 9.815388 2.947049 8.461786 44 H 3.134150 8.477140 6.176377 8.508766 1.081417 45 H 9.016613 2.729467 11.340671 2.164276 9.445042 46 H 7.369869 4.037325 8.850022 2.145964 7.037089 47 H 10.756240 5.069345 13.191304 3.407429 10.805171 48 H 9.440348 5.897364 11.142517 3.408302 8.796414 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724734 4.959271 6.826981 6.197009 7.035147 34 H 7.067270 6.504714 8.287823 7.812316 8.621901 35 H 6.224139 4.673008 7.163242 5.859130 7.011343 36 H 7.682968 6.353524 8.740563 7.592808 8.705896 37 H 6.511216 5.540278 7.606927 6.790525 7.733306 38 H 6.937299 5.272665 7.792670 6.349002 7.540692 39 H 8.799833 7.016090 9.685936 8.091642 9.375342 40 H 11.144918 10.237301 12.381625 11.568085 12.580706 41 H 11.211655 9.485832 12.145384 10.565210 11.855812 42 H 9.183108 8.526912 10.302013 9.719831 10.551048 43 H 2.918820 4.319602 4.254083 5.319533 5.296678 44 H 9.628667 8.166236 10.342528 8.990643 10.053515 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352662 3.259402 0.000000 34 H 9.983729 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254771 4.738210 0.000000 36 H 9.984338 2.498500 4.713485 4.524661 1.776397 37 H 9.041606 2.475764 4.854600 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530559 40 H 13.938093 4.492687 6.144220 4.648776 6.444190 41 H 13.000191 5.796712 6.597034 6.121139 5.549540 42 H 11.824343 4.890381 3.588089 2.544640 6.823655 43 H 6.630905 5.145045 4.654728 5.372545 5.919678 44 H 11.034050 6.955121 4.763838 5.186170 7.107922 45 H 4.580171 6.837144 5.914330 7.076189 6.693358 46 H 4.596625 5.569425 4.485450 6.007436 3.808805 47 H 2.673788 8.950453 7.708631 9.122307 8.185012 48 H 2.674431 8.045495 6.697169 8.343861 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942849 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507443 5.345862 4.639838 43 H 6.815960 5.598577 6.650143 8.331178 9.347674 44 H 7.242556 8.325091 3.665314 4.650118 7.100205 45 H 7.997248 6.729848 7.455315 9.302926 11.181105 46 H 5.517863 4.920994 4.374457 6.001151 9.482348 47 H 9.728444 8.524100 8.818561 10.742196 13.283598 48 H 7.835677 7.198965 6.444952 8.069153 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649126 9.214053 2.256002 10.091541 0.000000 46 H 8.468161 7.982860 4.790298 7.426955 4.295989 47 H 13.195830 11.109445 4.703399 11.264576 2.453585 48 H 10.510209 10.134693 6.341535 8.971653 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334006919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 717. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000543 -0.000002763 -0.000001816 2 9 0.000000392 -0.000001996 -0.000000372 3 9 -0.000000269 0.000001266 0.000000395 4 8 -0.000000247 0.000001286 0.000000567 5 7 0.000000184 -0.000000967 0.000002692 6 7 0.000000097 -0.000000239 -0.000001200 7 7 -0.000000176 0.000000402 0.000003330 8 7 0.000000103 -0.000000918 0.000004722 9 7 -0.000000385 0.000002062 -0.000000714 10 6 -0.000000010 0.000000077 0.000000172 11 6 0.000000112 -0.000000357 -0.000001377 12 6 0.000000212 -0.000001208 0.000001247 13 6 -0.000000076 0.000000388 0.000000258 14 6 -0.000000113 0.000000955 -0.000002419 15 6 0.000000321 -0.000000881 -0.000001596 16 6 0.000000168 -0.000000668 0.000000069 17 6 -0.000000396 0.000001747 0.000000511 18 6 0.000000199 -0.000001053 -0.000001628 19 6 0.000000051 -0.000000396 0.000000023 20 6 -0.000000407 0.000002072 0.000000614 21 6 0.000000086 -0.000001443 0.000003552 22 6 0.000000595 -0.000002447 -0.000001838 23 6 -0.000000205 0.000000992 0.000000322 24 6 0.000000100 -0.000000422 -0.000001329 25 6 -0.000000276 0.000000227 0.000004762 26 6 0.000000270 -0.000001189 -0.000001637 27 6 -0.000000168 0.000001011 -0.000000872 28 6 0.000000166 -0.000000567 -0.000001448 29 6 -0.000000334 0.000001662 -0.000000742 30 6 -0.000000174 0.000000861 -0.000001000 31 6 -0.000000238 0.000001535 -0.000000865 32 1 0.000000270 -0.000001175 -0.000001723 33 1 0.000000220 -0.000001279 0.000001268 34 1 0.000000379 -0.000002166 0.000000936 35 1 -0.000000282 0.000001784 -0.000002124 36 1 -0.000000200 0.000001371 -0.000002389 37 1 -0.000000008 0.000000618 -0.000003540 38 1 -0.000000330 0.000001348 0.000001636 39 1 -0.000000533 0.000002573 0.000000764 40 1 0.000000248 -0.000001235 -0.000000178 41 1 -0.000000642 0.000003129 0.000000877 42 1 0.000000400 -0.000002624 0.000003296 43 1 0.000000728 -0.000003341 -0.000001964 44 1 -0.000000379 0.000001045 0.000005483 45 1 0.000000522 -0.000002301 -0.000001964 46 1 -0.000000281 0.000001620 -0.000000687 47 1 0.000000289 -0.000001171 -0.000001675 48 1 -0.000000527 0.000002772 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001491 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 0.000000024 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= 6.68D-11 DEPred=-1.68D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00211 0.00294 0.00363 0.00530 Eigenvalues --- 0.00561 0.00970 0.01236 0.01499 0.01523 Eigenvalues --- 0.01818 0.01921 0.01960 0.02070 0.02078 Eigenvalues --- 0.02136 0.02144 0.02158 0.02175 0.02190 Eigenvalues --- 0.02197 0.02206 0.02211 0.02229 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02311 0.02478 Eigenvalues --- 0.02520 0.02596 0.02907 0.03864 0.04414 Eigenvalues --- 0.04866 0.04938 0.05525 0.05612 0.05695 Eigenvalues --- 0.05824 0.05919 0.06483 0.06715 0.06989 Eigenvalues --- 0.07523 0.08108 0.08597 0.09370 0.12225 Eigenvalues --- 0.14209 0.14681 0.15819 0.15954 0.15971 Eigenvalues --- 0.16000 0.16003 0.16007 0.16011 0.16016 Eigenvalues --- 0.16016 0.16097 0.16115 0.16935 0.17446 Eigenvalues --- 0.17865 0.18921 0.19993 0.21971 0.22258 Eigenvalues --- 0.22736 0.22890 0.23435 0.23861 0.24203 Eigenvalues --- 0.24290 0.24735 0.24837 0.24964 0.25008 Eigenvalues --- 0.25152 0.25761 0.25884 0.26635 0.27540 Eigenvalues --- 0.28347 0.28845 0.29426 0.30419 0.31073 Eigenvalues --- 0.32620 0.33110 0.33879 0.34448 0.34511 Eigenvalues --- 0.34529 0.34620 0.34852 0.35070 0.35277 Eigenvalues --- 0.35401 0.35414 0.35429 0.35478 0.35542 Eigenvalues --- 0.35597 0.35657 0.35769 0.35975 0.36024 Eigenvalues --- 0.36323 0.41175 0.41934 0.42451 0.42680 Eigenvalues --- 0.42979 0.44443 0.45123 0.45683 0.46352 Eigenvalues --- 0.46763 0.47160 0.47565 0.47692 0.47844 Eigenvalues --- 0.48838 0.49076 0.50035 0.50185 0.52486 Eigenvalues --- 0.53435 0.54320 0.56272 0.57054 0.61363 Eigenvalues --- 0.64312 0.66976 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.91217606D-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: 0.61948 0.38052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 -0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 -0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 -0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 -0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 0.00000 2.10730 A59 2.25369 0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 -0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 0.00000 2.07265 A72 2.10973 0.00000 -0.00000 0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 0.00000 2.09240 A82 2.09449 0.00000 -0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 -0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 -0.00000 0.00000 0.00000 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D25 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 -0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 0.00000 0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 0.00000 0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 -0.00000 -0.00000 -2.93882 D38 -0.89005 0.00000 0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 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-0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.576886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704274 2.570921 2 9 0 -3.564822 -1.109989 1.739308 3 9 0 -6.999548 -1.094728 -1.432824 4 8 0 -0.861947 0.278072 -1.256846 5 7 0 -2.124841 2.034348 0.723242 6 7 0 1.547885 -1.024377 0.235681 7 7 0 -1.821429 2.733850 -0.390112 8 7 0 -3.503570 3.733389 0.726730 9 7 0 8.642979 0.946334 -1.673452 10 6 0 -1.552120 -0.212990 -0.137299 11 6 0 -0.886019 -1.565474 0.263593 12 6 0 -1.425662 0.802114 1.021577 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803082 -2.517102 -0.931035 15 6 0 0.477279 -1.386073 0.874177 16 6 0 -3.962272 -0.887631 0.467555 17 6 0 -3.505737 -0.250981 -1.770248 18 6 0 2.648437 -0.970083 1.060239 19 6 0 -5.297760 -1.109812 0.177554 20 6 0 -4.837583 -0.460820 -2.112658 21 6 0 -3.129652 2.640721 1.372365 22 6 0 2.400715 -1.306937 2.367877 23 6 0 -5.712829 -0.887143 -1.126581 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678059 3.740847 -0.344502 26 6 0 5.121885 -0.592214 1.253821 27 6 0 4.010143 -0.145535 -0.841785 28 6 0 6.330831 -0.203692 0.702311 29 6 0 5.214319 0.244633 -1.404740 30 6 0 6.383953 0.218540 -0.633793 31 6 0 7.629344 0.619707 -1.207273 32 1 0 -1.530000 -2.010454 1.028553 33 1 0 -0.367226 1.031184 1.170271 34 1 0 -1.840327 0.404088 1.947706 35 1 0 -0.145409 -2.104222 -1.697327 36 1 0 -1.793416 -2.677830 -1.364713 37 1 0 -0.405312 -3.484074 -0.612463 38 1 0 -1.056709 1.232912 -1.319131 39 1 0 -2.797717 0.074440 -2.524078 40 1 0 -5.986095 -1.444441 0.944377 41 1 0 -5.195998 -0.299716 -3.123041 42 1 0 -3.543994 2.261815 2.296364 43 1 0 3.083539 -1.339295 3.204855 44 1 0 -2.698159 4.503511 -1.110923 45 1 0 5.101921 -0.923669 2.286736 46 1 0 3.099326 -0.127588 -1.429632 47 1 0 7.236906 -0.227416 1.298225 48 1 0 5.255681 0.571027 -2.438506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064529 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709045 3.119503 4.804417 7 N 5.922088 4.727468 6.523663 2.775370 1.349415 8 N 7.145104 4.948472 6.340052 4.780372 2.188069 9 N 9.346512 12.841565 15.776961 9.537492 11.084848 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662112 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091199 6.377392 2.814714 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251823 9.965666 4.387433 5.650164 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946301 3.793658 6.066198 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127946 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630069 11.123665 5.183636 6.606422 25 C 7.063492 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715656 12.425769 6.547297 7.726279 27 C 4.971127 8.060540 11.066327 4.908053 6.696210 28 C 6.074675 9.991030 13.529662 7.470372 8.746865 29 C 6.288426 9.423022 12.287116 6.078158 7.848226 30 C 6.761767 10.313812 13.471496 7.272881 8.805582 31 C 8.186359 11.703996 14.730738 8.498305 10.043516 32 H 2.768740 2.335917 6.067362 3.302529 4.099692 33 H 3.269592 3.890121 7.435274 2.588982 2.072530 34 H 3.396698 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948873 6.933128 2.526415 5.187009 36 H 4.785424 3.902685 5.441935 3.101069 5.164690 37 H 3.825412 4.598870 7.061580 3.844150 5.932442 38 H 5.198048 4.597158 6.383430 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933469 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417574 6.092132 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171670 6.683344 44 H 7.998414 6.355023 7.067238 4.609480 3.128838 45 H 4.431603 8.686013 12.661356 7.040517 7.963697 46 H 4.900508 7.444337 10.145079 3.985737 6.049855 47 H 6.774614 10.846696 14.521965 8.507369 9.648237 48 H 7.112148 9.903596 12.408738 6.237589 8.161499 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693269 12.691225 0.000000 10 C 3.226064 2.969901 4.486492 10.375155 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424083 1.545775 13 C 4.665948 3.410363 4.382623 11.816242 1.533407 14 C 3.019353 5.376070 7.007814 10.088341 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516729 4.293475 4.650957 12.916644 2.574844 17 C 5.491902 3.694711 4.702138 12.207958 2.546485 18 C 1.376248 5.983506 7.751197 6.861506 4.433054 19 C 6.846425 5.213528 5.193969 14.212606 3.864356 20 C 6.826895 4.719139 5.237662 13.560920 3.841579 21 C 6.050152 2.196917 1.323096 12.277735 3.593238 22 C 2.313746 6.462272 7.934660 7.770163 4.805989 23 C 7.388677 5.366281 5.446549 14.482746 4.329510 24 C 2.452232 6.701668 8.602791 5.392138 5.542898 25 C 6.395512 1.322852 1.352428 11.736325 4.116249 26 C 3.741237 7.872409 9.663702 4.830544 6.827985 27 C 2.827722 6.519364 8.600126 4.831875 5.607105 28 C 4.875227 8.733950 10.593235 3.508965 7.927544 29 C 4.212375 7.531761 9.628923 3.510028 6.899313 30 C 5.068370 8.585712 10.581507 2.591095 7.963289 31 C 6.462915 9.718768 11.720800 1.162525 9.281030 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960818 2.729207 4.163567 9.448691 2.159093 34 H 4.056048 3.300537 3.916810 11.104347 2.193421 35 H 2.787441 5.284392 7.157583 9.302807 2.826532 36 H 4.057026 5.498811 6.957190 11.052069 2.764092 37 H 3.253373 6.381020 7.967711 10.130439 3.498705 38 H 3.781098 1.923717 4.052784 9.710387 1.932044 39 H 5.263832 3.546747 4.945087 11.505359 2.707553 40 H 7.578889 6.048423 5.746322 15.052530 4.727222 41 H 7.568758 5.297088 5.826747 13.970369 4.711690 42 H 6.400993 3.226019 2.151955 12.884574 4.001867 43 H 3.357589 7.319358 8.675438 7.741405 5.824765 44 H 7.099280 2.102362 2.149127 11.899216 4.950428 45 H 4.104649 8.275006 9.908394 5.631970 7.117392 46 H 2.446316 5.786386 7.947029 5.651977 4.828392 47 H 5.842012 9.678481 11.461780 3.490787 8.905499 48 H 4.841935 7.678490 9.835839 3.492843 7.228858 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671717 4.443024 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566004 7.039518 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698393 8.332605 6.601820 4.727231 27 C 5.216368 5.823928 7.054967 5.366510 4.118810 28 C 7.357299 7.827947 9.436252 7.675441 5.974248 29 C 6.578293 7.091343 8.324567 6.637822 5.503836 30 C 7.539263 8.004429 9.437796 7.695814 6.303773 31 C 8.913465 9.327067 10.736872 9.001204 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741553 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914098 6.384885 5.612517 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352987 6.869374 8.599110 6.911015 4.857618 46 H 4.562619 5.229559 6.210454 4.602951 3.710316 47 H 8.297154 8.727918 10.419693 8.651801 6.871307 48 H 7.041764 7.527677 8.575428 6.965458 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287119 6.820677 4.493859 4.968095 22 C 6.653919 7.288710 1.372863 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791933 1.469603 9.262377 9.160179 25 C 4.871493 4.318853 7.248291 5.537533 5.044197 26 C 9.122905 9.148623 2.509623 10.487863 10.513870 27 C 8.113229 7.573746 2.480287 9.413074 8.944092 28 C 10.318471 10.142675 3.778293 11.675640 11.520575 29 C 9.433840 8.741774 3.759709 10.716436 10.101463 30 C 10.463314 9.965839 4.270439 11.784958 11.338935 31 C 11.808585 11.183250 5.698990 13.115602 12.546375 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553598 3.838180 4.086076 5.572320 4.988965 36 H 3.356480 2.997682 5.341053 4.137354 3.839467 37 H 4.534305 4.626661 4.294586 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665857 4.780474 7.093615 4.351198 5.340935 43 H 7.572336 8.327943 2.219235 8.914224 9.580806 44 H 5.757950 4.867452 7.953632 6.318822 5.497745 45 H 9.245016 9.539571 2.743362 10.613043 10.879460 46 H 7.351404 6.614991 2.666938 8.605746 7.973211 47 H 11.249332 11.172308 4.654271 12.615561 12.549179 48 H 9.774637 8.825232 4.627522 11.002005 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036204 8.844041 0.000000 24 C 7.816108 2.537485 9.796366 0.000000 25 C 2.088504 7.657093 5.589254 7.943995 0.000000 26 C 8.863057 3.026007 11.097042 1.402629 9.064722 27 C 7.977616 3.773731 9.755372 1.402182 7.751342 28 C 9.901535 4.408750 12.200889 2.424060 9.890162 29 C 9.114571 4.955439 10.989124 2.424701 8.696968 30 C 10.019995 5.215677 12.157199 2.801044 9.726788 31 C 11.247001 6.620590 13.427237 4.229613 10.804094 32 H 4.930570 4.211798 4.837612 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646963 3.869982 34 H 2.644976 4.592449 5.110263 6.042233 4.134002 35 H 6.390868 4.862539 5.727407 4.886714 6.512241 36 H 6.128956 5.779473 4.315676 6.388856 6.559180 37 H 6.991043 4.636393 5.931113 5.351702 7.578699 38 H 3.677386 5.656734 5.119684 5.614998 3.141403 39 H 4.677419 7.270703 3.372761 7.413556 4.267014 40 H 5.003097 8.507870 2.161972 9.978246 6.284228 41 H 5.755400 9.427339 2.144303 9.832591 5.512390 42 H 1.081213 6.934023 5.131893 8.204531 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461784 44 H 3.134150 8.477138 6.176377 8.508772 1.081417 45 H 9.016637 2.729468 11.340674 2.164275 9.445063 46 H 7.369863 4.037325 8.850019 2.145964 7.037079 47 H 10.756265 5.069345 13.191306 3.407429 10.805193 48 H 9.440348 5.897363 11.142514 3.408302 8.796411 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724748 4.959274 6.826996 6.197015 7.035158 34 H 7.067284 6.504718 8.287837 7.812321 8.621911 35 H 6.224133 4.673010 7.163237 5.859130 7.011340 36 H 7.682963 6.353525 8.740558 7.592809 8.705893 37 H 6.511205 5.540278 7.606916 6.790524 7.733300 38 H 6.937305 5.272662 7.792676 6.349001 7.540695 39 H 8.799833 7.016086 9.685935 8.091638 9.375340 40 H 11.144922 10.237301 12.381629 11.568086 12.580708 41 H 11.211654 9.485828 12.145383 10.565205 11.855808 42 H 9.183129 8.526917 10.302034 9.719838 10.551063 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628682 8.166234 10.342545 8.990644 10.053526 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352674 3.259401 0.000000 34 H 9.983740 2.602145 1.779798 0.000000 35 H 8.252680 3.058808 4.254773 4.738210 0.000000 36 H 9.984335 2.498500 4.713486 4.524660 1.776397 37 H 9.041599 2.475765 4.854601 4.871503 1.774394 38 H 8.708390 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309882 4.524474 4.584989 3.530556 40 H 13.938095 4.492687 6.144220 4.648776 6.444186 41 H 13.000188 5.796714 6.597034 6.121139 5.549536 42 H 11.824360 4.890379 3.588091 2.544640 6.823652 43 H 6.630904 5.145045 4.654727 5.372548 5.919680 44 H 11.034062 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914348 7.076206 6.693350 46 H 4.596625 5.569427 4.485446 6.007434 3.808811 47 H 2.673788 8.950452 7.708649 9.122323 8.185005 48 H 2.674431 8.045496 6.697171 8.343864 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150832 4.694774 2.413517 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507441 5.345858 4.639834 43 H 6.815961 5.598578 6.650139 8.331176 9.347678 44 H 7.242557 8.325091 3.665314 4.650117 7.100206 45 H 7.997240 6.729833 7.455323 9.302926 11.181111 46 H 5.517869 4.921001 4.374448 6.001145 9.482346 47 H 9.728437 8.524086 8.818569 10.742196 13.283603 48 H 7.835680 7.198967 6.444948 8.069148 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775709 4.165362 9.283984 0.000000 45 H 11.649126 9.214079 2.256004 10.091562 0.000000 46 H 8.468155 7.982856 4.790297 7.426943 4.295989 47 H 13.195829 11.109472 4.703399 11.264598 2.453585 48 H 10.510203 10.134695 6.341533 8.971648 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332839704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3415 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000601 -0.000002747 -0.000001905 2 9 0.000000403 -0.000001991 -0.000000364 3 9 -0.000000262 0.000001270 0.000000404 4 8 -0.000000283 0.000001284 0.000000569 5 7 0.000000084 -0.000000866 0.000002721 6 7 0.000000091 -0.000000213 -0.000001346 7 7 -0.000000176 0.000000322 0.000003367 8 7 0.000000041 -0.000000911 0.000004810 9 7 -0.000000337 0.000002076 -0.000000732 10 6 -0.000000018 0.000000059 0.000000189 11 6 0.000000093 -0.000000310 -0.000001378 12 6 0.000000178 -0.000001146 0.000001258 13 6 -0.000000096 0.000000384 0.000000222 14 6 -0.000000097 0.000000930 -0.000002430 15 6 0.000000227 -0.000000966 -0.000001468 16 6 0.000000129 -0.000000665 0.000000002 17 6 -0.000000349 0.000001744 0.000000586 18 6 0.000000220 -0.000001063 -0.000001494 19 6 0.000000110 -0.000000389 0.000000053 20 6 -0.000000425 0.000002069 0.000000618 21 6 0.000000199 -0.000001598 0.000003584 22 6 0.000000551 -0.000002477 -0.000001782 23 6 -0.000000225 0.000000987 0.000000318 24 6 0.000000135 -0.000000411 -0.000001342 25 6 -0.000000211 0.000000257 0.000004664 26 6 0.000000336 -0.000001181 -0.000001608 27 6 -0.000000144 0.000001030 -0.000000953 28 6 0.000000180 -0.000000514 -0.000001550 29 6 -0.000000199 0.000001653 -0.000000697 30 6 -0.000000086 0.000000893 -0.000001043 31 6 -0.000000494 0.000001453 -0.000000755 32 1 0.000000291 -0.000001162 -0.000001736 33 1 0.000000208 -0.000001282 0.000001270 34 1 0.000000402 -0.000002165 0.000000903 35 1 -0.000000284 0.000001786 -0.000002119 36 1 -0.000000193 0.000001376 -0.000002385 37 1 -0.000000011 0.000000618 -0.000003535 38 1 -0.000000318 0.000001351 0.000001633 39 1 -0.000000529 0.000002572 0.000000762 40 1 0.000000239 -0.000001234 -0.000000193 41 1 -0.000000649 0.000003132 0.000000863 42 1 0.000000412 -0.000002592 0.000003252 43 1 0.000000725 -0.000003334 -0.000001982 44 1 -0.000000380 0.000001066 0.000005459 45 1 0.000000504 -0.000002283 -0.000001958 46 1 -0.000000305 0.000001597 -0.000000694 47 1 0.000000253 -0.000001153 -0.000001676 48 1 -0.000000541 0.000002744 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001490 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 0.000000021 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= -3.18D-11 DEPred=-2.58D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00177 0.00308 0.00357 0.00545 Eigenvalues --- 0.00563 0.00974 0.01233 0.01512 0.01520 Eigenvalues --- 0.01818 0.01922 0.01962 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02190 Eigenvalues --- 0.02197 0.02206 0.02211 0.02233 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02481 Eigenvalues --- 0.02521 0.02600 0.02913 0.03882 0.04391 Eigenvalues --- 0.04881 0.04961 0.05528 0.05620 0.05695 Eigenvalues --- 0.05816 0.05921 0.06484 0.06711 0.07014 Eigenvalues --- 0.07545 0.08178 0.08493 0.09371 0.12339 Eigenvalues --- 0.14654 0.14753 0.15808 0.15969 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16016 Eigenvalues --- 0.16031 0.16097 0.16116 0.16986 0.17426 Eigenvalues --- 0.17876 0.18911 0.20252 0.21968 0.22257 Eigenvalues --- 0.22777 0.22934 0.23429 0.23936 0.24230 Eigenvalues --- 0.24271 0.24719 0.24871 0.24974 0.25013 Eigenvalues --- 0.25159 0.25761 0.25883 0.26700 0.27528 Eigenvalues --- 0.28370 0.28915 0.29468 0.30493 0.31191 Eigenvalues --- 0.32716 0.33111 0.33959 0.34449 0.34513 Eigenvalues --- 0.34532 0.34621 0.34859 0.35101 0.35342 Eigenvalues --- 0.35403 0.35424 0.35430 0.35475 0.35540 Eigenvalues --- 0.35597 0.35657 0.35775 0.35989 0.36022 Eigenvalues --- 0.36339 0.41255 0.41956 0.42454 0.42751 Eigenvalues --- 0.42993 0.44454 0.45111 0.45697 0.46345 Eigenvalues --- 0.46763 0.47160 0.47612 0.47698 0.47889 Eigenvalues --- 0.48799 0.49081 0.49987 0.50182 0.52628 Eigenvalues --- 0.53435 0.54300 0.56280 0.57051 0.61528 Eigenvalues --- 0.64285 0.66879 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.49412481D-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= 7.78056289D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 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-0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.958909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704290 2.570912 2 9 0 -3.564819 -1.109994 1.739306 3 9 0 -6.999552 -1.094716 -1.432819 4 8 0 -0.861949 0.278073 -1.256849 5 7 0 -2.124836 2.034344 0.723249 6 7 0 1.547884 -1.024380 0.235676 7 7 0 -1.821427 2.733849 -0.390104 8 7 0 -3.503561 3.733389 0.726747 9 7 0 8.642978 0.946338 -1.673448 10 6 0 -1.552120 -0.212992 -0.137302 11 6 0 -0.886019 -1.565477 0.263584 12 6 0 -1.425658 0.802109 1.021577 13 6 0 -3.028448 -0.454665 -0.474034 14 6 0 -0.803083 -2.517100 -0.931048 15 6 0 0.477278 -1.386081 0.874169 16 6 0 -3.962272 -0.887631 0.467555 17 6 0 -3.505741 -0.250974 -1.770247 18 6 0 2.648435 -0.970088 1.060236 19 6 0 -5.297761 -1.109809 0.177556 20 6 0 -4.837587 -0.460810 -2.112655 21 6 0 -3.129643 2.640717 1.372377 22 6 0 2.400712 -1.306949 2.367871 23 6 0 -5.712832 -0.887134 -1.126578 24 6 0 3.943318 -0.567491 0.493730 25 6 0 -2.678054 3.740848 -0.344489 26 6 0 5.121875 -0.592166 1.253836 27 6 0 4.010152 -0.145581 -0.841800 28 6 0 6.330821 -0.203643 0.702327 29 6 0 5.214327 0.244588 -1.404754 30 6 0 6.383952 0.218542 -0.633792 31 6 0 7.629343 0.619710 -1.207270 32 1 0 -1.530001 -2.010461 1.028542 33 1 0 -0.367222 1.031177 1.170270 34 1 0 -1.840322 0.404080 1.947706 35 1 0 -0.145410 -2.104218 -1.697338 36 1 0 -1.793418 -2.677826 -1.364727 37 1 0 -0.405315 -3.484075 -0.612480 38 1 0 -1.056709 1.232915 -1.319129 39 1 0 -2.797721 0.074449 -2.524078 40 1 0 -5.986095 -1.444439 0.944379 41 1 0 -5.196004 -0.299701 -3.123037 42 1 0 -3.543983 2.261810 2.296376 43 1 0 3.083536 -1.339314 3.204849 44 1 0 -2.698155 4.503515 -1.110907 45 1 0 5.101904 -0.923580 2.286764 46 1 0 3.099341 -0.127671 -1.429658 47 1 0 7.236888 -0.227329 1.298253 48 1 0 5.255697 0.570946 -2.438530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064529 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329913 8.709046 3.119505 4.804414 7 N 5.922089 4.727467 6.523661 2.775370 1.349415 8 N 7.145102 4.948473 6.340053 4.780373 2.188069 9 N 9.346513 12.841562 15.776963 9.537493 11.084843 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662111 2.957580 6.378895 2.404913 1.447844 13 C 5.010131 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091201 6.377396 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223594 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251819 9.965667 4.387435 5.650158 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395309 4.108404 2.353318 4.133286 4.650501 21 C 5.946299 3.793660 6.066200 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127948 5.860854 23 C 7.489514 3.588442 1.338851 4.990565 4.983032 24 C 3.976364 7.630065 11.123667 5.183637 6.606415 25 C 7.063492 5.353431 6.575902 4.015153 2.087647 26 C 4.700494 8.715646 12.425766 6.547290 7.726247 27 C 4.971127 8.060545 11.066333 4.908066 6.696232 28 C 6.074675 9.991021 13.529660 7.470365 8.746837 29 C 6.288427 9.423026 12.287122 6.078168 7.848245 30 C 6.761768 10.313809 13.471498 7.272883 8.805576 31 C 8.186360 11.703993 14.730740 8.498307 10.043511 32 H 2.768739 2.335917 6.067361 3.302529 4.099693 33 H 3.269594 3.890122 7.435274 2.588982 2.072530 34 H 3.396696 2.304288 6.347598 3.352949 2.058642 35 H 4.379229 4.948875 6.933132 2.526414 5.187009 36 H 4.785423 3.902689 5.441939 3.101067 5.164690 37 H 3.825411 4.598872 7.061583 3.844149 5.932442 38 H 5.198050 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322616 3.852154 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.753999 5.447362 42 H 5.850978 3.417576 6.092136 4.873800 2.130833 43 H 2.446575 6.811830 11.101192 6.171673 6.683341 44 H 7.998415 6.355023 7.067237 4.609480 3.128838 45 H 4.431604 8.685998 12.661351 7.040504 7.963647 46 H 4.900508 7.444349 10.145089 3.985763 6.049904 47 H 6.774614 10.846682 14.521961 8.507358 9.648196 48 H 7.112148 9.903604 12.408747 6.237606 8.161534 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607157 10.693266 12.691217 0.000000 10 C 3.226064 2.969900 4.486493 10.375154 0.000000 11 C 2.493482 4.448203 5.928240 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424078 1.545775 13 C 4.665949 3.410362 4.382625 11.816243 1.533407 14 C 3.019355 5.376069 7.007815 10.088342 2.549511 15 C 1.297959 4.884286 6.486738 8.866182 2.552972 16 C 5.516728 4.293474 4.650959 12.916643 2.574844 17 C 5.491904 3.694709 4.702140 12.207960 2.546485 18 C 1.376248 5.983502 7.751191 6.861506 4.433052 19 C 6.846425 5.213526 5.193971 14.212606 3.864356 20 C 6.826897 4.719137 5.237664 13.560923 3.841579 21 C 6.050148 2.196917 1.323096 12.277727 3.593239 22 C 2.313745 6.462270 7.934654 7.770164 4.805988 23 C 7.388679 5.366279 5.446551 14.482748 4.329510 24 C 2.452232 6.701664 8.602783 5.392138 5.542897 25 C 6.395510 1.322852 1.352428 11.736320 4.116249 26 C 3.741239 7.872379 9.663663 4.830544 6.827975 27 C 2.827720 6.519390 8.600152 4.831874 5.607114 28 C 4.875229 8.733923 10.593199 3.508965 7.927536 29 C 4.212374 7.531784 9.628946 3.510028 6.899321 30 C 5.068370 8.585709 10.581499 2.591095 7.963288 31 C 6.462915 9.718765 11.720792 1.162525 9.281029 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960812 2.729208 4.163566 9.448684 2.159093 34 H 4.056043 3.300537 3.916810 11.104341 2.193421 35 H 2.787443 5.284391 7.157584 9.302808 2.826532 36 H 4.057028 5.498809 6.957192 11.052070 2.764092 37 H 3.253376 6.381019 7.967712 10.130440 3.498705 38 H 3.781098 1.923717 4.052784 9.710387 1.932044 39 H 5.263834 3.546746 4.945089 11.505363 2.707553 40 H 7.578889 6.048422 5.746324 15.052529 4.727222 41 H 7.568760 5.297086 5.826750 13.970374 4.711690 42 H 6.400988 3.226019 2.151955 12.884564 4.001868 43 H 3.357589 7.319358 8.675433 7.741407 5.824764 44 H 7.099278 2.102362 2.149127 11.899213 4.950428 45 H 4.104653 8.274957 9.908332 5.631969 7.117378 46 H 2.446312 5.786443 7.947086 5.651977 4.828411 47 H 5.842014 9.678440 11.461725 3.490787 8.905486 48 H 4.841933 7.678533 9.835884 3.492843 7.228871 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567538 3.637307 1.396233 3.625457 4.913842 18 C 3.671718 4.443018 5.903105 4.274510 2.218467 19 C 4.436046 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571843 6.186970 4.755169 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524523 24 C 4.936744 5.565998 7.039518 5.325344 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166257 6.698368 8.332599 6.601834 4.727233 27 C 5.216366 5.823944 7.054975 5.366498 4.118809 28 C 7.357301 7.827926 9.436246 7.675453 5.974249 29 C 6.578291 7.091356 8.324574 6.637812 5.503835 30 C 7.539263 8.004424 9.437796 7.695815 6.303773 31 C 8.913465 9.327062 10.736872 9.001205 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539690 1.090966 2.741553 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637644 4.940329 40 H 5.146737 5.084341 3.426255 5.615287 6.464018 41 H 5.625598 5.710281 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945661 5.448413 7.188403 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979344 45 H 6.352993 6.869335 8.599099 6.911041 4.857622 46 H 4.562615 5.229595 6.210470 4.602923 3.710314 47 H 8.297157 8.727887 10.419684 8.651819 6.871309 48 H 7.041761 7.527701 8.575440 6.965439 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736471 4.287121 6.820670 4.493860 4.968097 22 C 6.653916 7.288710 1.372863 8.006425 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791935 1.469603 9.262377 9.160181 25 C 4.871494 4.318853 7.248287 5.537533 5.044197 26 C 9.122898 9.148620 2.509624 10.487857 10.513868 27 C 8.113235 7.573755 2.480287 9.413079 8.944100 28 C 10.318465 10.142672 3.778293 11.675635 11.520573 29 C 9.433845 8.741782 3.759709 10.716441 10.101470 30 C 10.463313 9.965841 4.270440 11.784958 11.338937 31 C 11.808584 11.183252 5.698990 13.115602 12.546378 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620960 5.466217 5.743500 34 H 2.891719 4.126244 4.777539 4.168834 5.120368 35 H 4.553601 3.838183 4.086078 5.572324 4.988968 36 H 3.356483 2.997683 5.341055 4.137358 3.839469 37 H 4.534307 4.626662 4.294589 5.495209 5.570969 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665860 4.780477 7.093606 4.351201 5.340939 43 H 7.572332 8.327943 2.219236 8.914220 9.580805 44 H 5.757950 4.867452 7.953629 6.318821 5.497744 45 H 9.245004 9.539564 2.743363 10.613033 10.879454 46 H 7.351417 6.615006 2.666937 8.605757 7.973224 47 H 11.249322 11.172302 4.654272 12.615553 12.549174 48 H 9.774647 8.825244 4.627522 11.002014 10.151113 21 22 23 24 25 21 C 0.000000 22 C 6.867308 0.000000 23 C 5.036206 8.844039 0.000000 24 C 7.816099 2.537486 9.796367 0.000000 25 C 2.088504 7.657090 5.589254 7.943990 0.000000 26 C 8.863021 3.026006 11.097038 1.402629 9.064687 27 C 7.977638 3.773733 9.755378 1.402182 7.751371 28 C 9.901502 4.408750 12.200886 2.424060 9.890130 29 C 9.114589 4.955441 10.989130 2.424702 8.696993 30 C 10.019987 5.215678 12.157201 2.801044 9.726782 31 C 11.246992 6.620591 13.427238 4.229613 10.804089 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816090 6.126253 4.646956 3.869982 34 H 2.644977 4.592443 5.110263 6.042226 4.134003 35 H 6.390869 4.862541 5.727412 4.886717 6.512241 36 H 6.128959 5.779474 4.315680 6.388858 6.559180 37 H 6.991044 4.636394 5.931116 5.351707 7.578699 38 H 3.677386 5.656734 5.119683 5.614997 3.141403 39 H 4.677421 7.270704 3.372761 7.413559 4.267015 40 H 5.003099 8.507865 2.161972 9.978245 6.284228 41 H 5.755402 9.427339 2.144303 9.832594 5.512390 42 H 1.081213 6.934015 5.131897 8.204521 3.148262 43 H 7.602776 1.080661 9.815387 2.947050 8.461783 44 H 3.134150 8.477136 6.176376 8.508768 1.081417 45 H 9.016579 2.729466 11.340668 2.164276 9.445006 46 H 7.369913 4.037327 8.850030 2.145964 7.037139 47 H 10.756215 5.069345 13.191300 3.407429 10.805143 48 H 9.440386 5.897365 11.142523 3.408302 8.796459 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805129 6.137528 8.072393 7.516126 8.388234 33 H 5.724719 4.959292 6.826970 6.197028 7.035152 34 H 7.067259 6.504730 8.287815 7.812330 8.621905 35 H 6.224148 4.672997 7.163250 5.859119 7.011342 36 H 7.682977 6.353514 8.740569 7.592799 8.705894 37 H 6.511229 5.540259 7.606936 6.790508 7.733302 38 H 6.937289 5.272682 7.792662 6.349018 7.540695 39 H 8.799830 7.016096 9.685933 8.091647 9.375344 40 H 11.144915 10.237305 12.381623 11.568090 12.580707 41 H 11.211654 9.485836 12.145383 10.565214 11.855812 42 H 9.183091 8.526936 10.302000 9.719854 10.551053 43 H 2.918819 4.319604 4.254083 5.319535 5.296680 44 H 9.628647 8.166265 10.342512 8.990672 10.053522 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352667 3.259402 0.000000 34 H 9.983733 2.602147 1.779798 0.000000 35 H 8.252681 3.058808 4.254771 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524661 1.776397 37 H 9.041601 2.475765 4.854600 4.871503 1.774394 38 H 8.708389 4.031755 2.590985 3.460236 3.479937 39 H 10.524019 4.309881 4.524474 4.584989 3.530558 40 H 13.938094 4.492687 6.144220 4.648776 6.444190 41 H 13.000192 5.796713 6.597034 6.121139 5.549540 42 H 11.824350 4.890381 3.588090 2.544640 6.823654 43 H 6.630907 5.145044 4.654725 5.372542 5.919680 44 H 11.034058 6.955121 4.763838 5.186170 7.107921 45 H 4.580170 6.837148 5.914302 7.076167 6.693376 46 H 4.596624 5.569422 4.485489 6.007464 3.808779 47 H 2.673788 8.950456 7.708612 9.122292 8.185023 48 H 2.674431 8.045492 6.697198 8.343884 6.072711 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813902 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942849 6.142397 6.049011 4.950044 0.000000 41 H 4.508295 6.276450 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345861 4.639837 43 H 6.815961 5.598579 6.650141 8.331177 9.347673 44 H 7.242557 8.325091 3.665314 4.650117 7.100205 45 H 7.997264 6.729874 7.455297 9.302921 11.181101 46 H 5.517844 4.920959 4.374490 6.001162 9.482356 47 H 9.728455 8.524116 8.818547 10.742191 13.283594 48 H 7.835661 7.198937 6.444977 8.069161 11.911496 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472522 7.597199 0.000000 44 H 5.775708 4.165362 9.283983 0.000000 45 H 11.649123 9.214020 2.255997 10.091504 0.000000 46 H 8.468168 7.982901 4.790301 7.427007 4.295989 47 H 13.195827 11.109422 4.703398 11.264547 2.453584 48 H 10.510215 10.134729 6.341538 8.971702 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333277667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3353 2821. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2430 760. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000569 -0.000002706 -0.000001893 2 9 0.000000424 -0.000002003 -0.000000325 3 9 -0.000000225 0.000001271 0.000000411 4 8 -0.000000215 0.000001273 0.000000555 5 7 0.000000028 -0.000000868 0.000002710 6 7 0.000000136 -0.000000215 -0.000001336 7 7 -0.000000051 0.000000344 0.000003361 8 7 0.000000053 -0.000000941 0.000004865 9 7 -0.000000373 0.000002063 -0.000000721 10 6 -0.000000003 0.000000092 0.000000196 11 6 0.000000123 -0.000000390 -0.000001397 12 6 0.000000197 -0.000001140 0.000001249 13 6 -0.000000082 0.000000381 0.000000225 14 6 -0.000000118 0.000000923 -0.000002444 15 6 0.000000208 -0.000000923 -0.000001424 16 6 0.000000054 -0.000000675 -0.000000022 17 6 -0.000000379 0.000001747 0.000000541 18 6 0.000000213 -0.000001053 -0.000001514 19 6 0.000000119 -0.000000385 0.000000040 20 6 -0.000000451 0.000002053 0.000000645 21 6 0.000000173 -0.000001547 0.000003557 22 6 0.000000584 -0.000002469 -0.000001803 23 6 -0.000000225 0.000000989 0.000000312 24 6 0.000000151 -0.000000411 -0.000001333 25 6 -0.000000281 0.000000204 0.000004680 26 6 0.000000273 -0.000001196 -0.000001602 27 6 -0.000000192 0.000001023 -0.000000926 28 6 0.000000146 -0.000000595 -0.000001388 29 6 -0.000000364 0.000001665 -0.000000748 30 6 -0.000000121 0.000000883 -0.000001045 31 6 -0.000000247 0.000001531 -0.000000859 32 1 0.000000282 -0.000001166 -0.000001726 33 1 0.000000215 -0.000001288 0.000001271 34 1 0.000000385 -0.000002158 0.000000906 35 1 -0.000000283 0.000001789 -0.000002119 36 1 -0.000000190 0.000001378 -0.000002385 37 1 -0.000000018 0.000000625 -0.000003533 38 1 -0.000000338 0.000001371 0.000001623 39 1 -0.000000526 0.000002574 0.000000771 40 1 0.000000246 -0.000001235 -0.000000195 41 1 -0.000000647 0.000003131 0.000000863 42 1 0.000000408 -0.000002580 0.000003235 43 1 0.000000726 -0.000003352 -0.000001995 44 1 -0.000000375 0.000001061 0.000005462 45 1 0.000000513 -0.000002298 -0.000001976 46 1 -0.000000285 0.000001623 -0.000000683 47 1 0.000000298 -0.000001173 -0.000001669 48 1 -0.000000533 0.000002773 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001490 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 0.000000023 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= -4.55D-13 DEPred=-3.96D-12 R= 1.15D-01 Trust test= 1.15D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00195 0.00291 0.00363 0.00544 Eigenvalues --- 0.00564 0.00978 0.01245 0.01504 0.01524 Eigenvalues --- 0.01818 0.01921 0.01965 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02190 Eigenvalues --- 0.02197 0.02207 0.02211 0.02231 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02312 0.02482 Eigenvalues --- 0.02521 0.02598 0.02913 0.03879 0.04423 Eigenvalues --- 0.04879 0.04956 0.05524 0.05619 0.05695 Eigenvalues --- 0.05818 0.05925 0.06494 0.06694 0.07004 Eigenvalues --- 0.07519 0.08181 0.08496 0.09365 0.12317 Eigenvalues --- 0.14689 0.14711 0.15818 0.15970 0.15991 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16016 Eigenvalues --- 0.16025 0.16097 0.16115 0.16982 0.17422 Eigenvalues --- 0.17848 0.18924 0.20329 0.21972 0.22251 Eigenvalues --- 0.22780 0.22939 0.23434 0.23900 0.24223 Eigenvalues --- 0.24286 0.24731 0.24865 0.24978 0.25011 Eigenvalues --- 0.25156 0.25756 0.25881 0.26717 0.27541 Eigenvalues --- 0.28357 0.28934 0.29471 0.30494 0.31174 Eigenvalues --- 0.32737 0.33116 0.33958 0.34449 0.34513 Eigenvalues --- 0.34528 0.34620 0.34858 0.35103 0.35335 Eigenvalues --- 0.35402 0.35421 0.35427 0.35476 0.35541 Eigenvalues --- 0.35595 0.35656 0.35778 0.35981 0.36021 Eigenvalues --- 0.36342 0.41249 0.41977 0.42452 0.42769 Eigenvalues --- 0.42982 0.44575 0.45021 0.45681 0.46348 Eigenvalues --- 0.46765 0.47156 0.47601 0.47693 0.47880 Eigenvalues --- 0.48803 0.49071 0.49964 0.50141 0.52626 Eigenvalues --- 0.53390 0.54242 0.56149 0.57043 0.61481 Eigenvalues --- 0.64270 0.66852 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.19321793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.87416003D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 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A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.481943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570925 2 9 0 -3.564820 -1.109974 1.739315 3 9 0 -6.999550 -1.094731 -1.432813 4 8 0 -0.861947 0.278059 -1.256853 5 7 0 -2.124833 2.034350 0.723227 6 7 0 1.547882 -1.024378 0.235685 7 7 0 -1.821423 2.733844 -0.390133 8 7 0 -3.503556 3.733396 0.726708 9 7 0 8.642970 0.946361 -1.673442 10 6 0 -1.552119 -0.212994 -0.137301 11 6 0 -0.886021 -1.565477 0.263598 12 6 0 -1.425656 0.802117 1.021567 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517112 -0.931024 15 6 0 0.477277 -1.386076 0.874182 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505739 -0.250993 -1.770247 18 6 0 2.648435 -0.970087 1.060242 19 6 0 -5.297761 -1.109806 0.177563 20 6 0 -4.837585 -0.460833 -2.112654 21 6 0 -3.129639 2.640731 1.372349 22 6 0 2.400715 -1.306944 2.367879 23 6 0 -5.712831 -0.887146 -1.126573 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678050 3.740844 -0.344528 26 6 0 5.121892 -0.592265 1.253808 27 6 0 4.010130 -0.145479 -0.841765 28 6 0 6.330836 -0.203736 0.702299 29 6 0 5.214304 0.244696 -1.404718 30 6 0 6.383947 0.218554 -0.633787 31 6 0 7.629336 0.619728 -1.207265 32 1 0 -1.530004 -2.010452 1.028561 33 1 0 -0.367219 1.031185 1.170258 34 1 0 -1.840321 0.404098 1.947700 35 1 0 -0.145410 -2.104239 -1.697317 36 1 0 -1.793420 -2.677840 -1.364703 37 1 0 -0.405319 -3.484084 -0.612445 38 1 0 -1.056708 1.232899 -1.319144 39 1 0 -2.797719 0.074420 -2.524082 40 1 0 -5.986096 -1.444427 0.944390 41 1 0 -5.196001 -0.299736 -3.123038 42 1 0 -3.543979 2.261834 2.296352 43 1 0 3.083541 -1.339299 3.204856 44 1 0 -2.698150 4.503503 -1.110954 45 1 0 5.101936 -0.923769 2.286707 46 1 0 3.099305 -0.127494 -1.429599 47 1 0 7.236918 -0.227501 1.298200 48 1 0 5.255658 0.571135 -2.438470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064538 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329911 8.709044 3.119501 4.804410 7 N 5.922098 4.727465 6.523663 2.775370 1.349415 8 N 7.145112 4.948471 6.340057 4.780374 2.188069 9 N 9.346511 12.841556 15.776958 9.537485 11.084824 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662120 2.957579 6.378896 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377393 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588784 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251820 9.965665 4.387434 5.650160 19 C 6.530191 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133287 4.650504 21 C 5.946309 3.793658 6.066204 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127951 5.860863 23 C 7.489517 3.588443 1.338851 4.990566 4.983034 24 C 3.976363 7.630064 11.123664 5.183634 6.606412 25 C 7.063502 5.353429 6.575905 4.015152 2.087647 26 C 4.700494 8.715659 12.425770 6.547305 7.726296 27 C 4.971126 8.060527 11.066322 4.908035 6.696165 28 C 6.074674 9.991030 13.529663 7.470377 8.746874 29 C 6.288425 9.423009 12.287111 6.078141 7.848181 30 C 6.761766 10.313804 13.471494 7.272876 8.805563 31 C 8.186358 11.703988 14.730735 8.498299 10.043494 32 H 2.768740 2.335917 6.067359 3.302529 4.099692 33 H 3.269603 3.890121 7.435275 2.588981 2.072531 34 H 3.396705 2.304286 6.347599 3.352949 2.058642 35 H 4.379225 4.948876 6.933131 2.526415 5.187010 36 H 4.785421 3.902690 5.441936 3.101066 5.164690 37 H 3.825404 4.598872 7.061579 3.844150 5.932442 38 H 5.198056 4.597157 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852157 40 H 6.933469 2.570281 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850987 3.417574 6.092140 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171675 6.683349 44 H 7.998424 6.355020 7.067239 4.609480 3.128838 45 H 4.431603 8.686021 12.661359 7.040533 7.963738 46 H 4.900506 7.444316 10.145069 3.985703 6.049781 47 H 6.774614 10.846700 14.521968 8.507379 9.648262 48 H 7.112147 9.903577 12.408730 6.237563 8.161432 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956619 2.253001 0.000000 9 N 7.607158 10.693245 12.691193 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577098 2.425098 3.605136 10.424065 1.545775 13 C 4.665946 3.410362 4.382625 11.816237 1.533407 14 C 3.019356 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650958 12.916637 2.574844 17 C 5.491901 3.694711 4.702143 12.207955 2.546485 18 C 1.376248 5.983504 7.751193 6.861505 4.433053 19 C 6.846423 5.213526 5.193972 14.212601 3.864356 20 C 6.826894 4.719140 5.237669 13.560917 3.841579 21 C 6.050144 2.196917 1.323096 12.277706 3.593239 22 C 2.313746 6.462279 7.934664 7.770161 4.805991 23 C 7.388676 5.366281 5.446555 14.482742 4.329510 24 C 2.452232 6.701660 8.602780 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736296 4.116248 26 C 3.741235 7.872431 9.663722 4.830544 6.827990 27 C 2.827724 6.519316 8.600073 4.831874 5.607088 28 C 4.875226 8.733963 10.593247 3.508965 7.927547 29 C 4.212377 7.531712 9.628867 3.510028 6.899297 30 C 5.068370 8.585694 10.581483 2.591095 7.963283 31 C 6.462915 9.718747 11.720771 1.162525 9.281022 32 H 3.327818 4.960439 6.080938 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448669 2.159093 34 H 4.056040 3.300536 3.916810 11.104329 2.193421 35 H 2.787442 5.284392 7.157585 9.302814 2.826532 36 H 4.057028 5.498809 6.957192 11.052076 2.764092 37 H 3.253379 6.381019 7.967711 10.130454 3.498705 38 H 3.781096 1.923717 4.052785 9.710375 1.932044 39 H 5.263831 3.546748 4.945093 11.505357 2.707553 40 H 7.578887 6.048422 5.746324 15.052524 4.727222 41 H 7.568757 5.297089 5.826755 13.970369 4.711690 42 H 6.400984 3.226019 2.151955 12.884544 4.001868 43 H 3.357589 7.319365 8.675442 7.741401 5.824768 44 H 7.099274 2.102362 2.149127 11.899187 4.950428 45 H 4.104645 8.275053 9.908444 5.631970 7.117405 46 H 2.446320 5.786303 7.946943 5.651978 4.828363 47 H 5.842010 9.678511 11.461810 3.490786 8.905507 48 H 4.841938 7.678415 9.835755 3.492842 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637309 1.396233 3.625455 4.913841 18 C 3.671717 4.443020 5.903104 4.274507 2.218466 19 C 4.436044 4.400112 2.450218 4.838552 5.823458 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571850 6.186973 4.755166 2.436598 23 C 5.068610 5.084091 2.796205 5.176933 6.524522 24 C 4.936743 5.565996 7.039516 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698405 8.332610 6.601808 4.727230 27 C 5.216370 5.823892 7.054955 5.366530 4.118811 28 C 7.357297 7.827953 9.436255 7.675434 5.974247 29 C 6.578295 7.091308 8.324556 6.637841 5.503837 30 C 7.539263 8.004414 9.437791 7.695820 6.303773 31 C 8.913465 9.327049 10.736866 9.001211 7.714118 32 H 1.094479 2.814512 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164245 4.180702 3.539690 1.090966 2.741551 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870882 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710283 3.426299 5.386965 7.024527 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979344 45 H 6.352982 6.869405 8.599119 6.910991 4.857615 46 H 4.562623 5.229500 6.210434 4.602988 3.710319 47 H 8.297151 8.727935 10.419699 8.651787 6.871306 48 H 7.041768 7.527627 8.575411 6.965488 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736471 4.287124 6.820672 4.493862 4.968101 22 C 6.653919 7.288712 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318855 7.248289 5.537533 5.044200 26 C 9.122908 9.148628 2.509623 10.487865 10.513873 27 C 8.113218 7.573737 2.480287 9.413065 8.944086 28 C 10.318473 10.142678 3.778293 11.675641 11.520577 29 C 9.433828 8.741765 3.759709 10.716426 10.101456 30 C 10.463309 9.965836 4.270439 11.784953 11.338933 31 C 11.808579 11.183246 5.698989 13.115597 12.546373 32 H 2.737040 3.851305 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620962 5.466217 5.743501 34 H 2.891719 4.126245 4.777541 4.168835 5.120369 35 H 4.553601 3.838183 4.086074 5.572324 4.988968 36 H 3.356483 2.997680 5.341053 4.137357 3.839466 37 H 4.534305 4.626660 4.294587 5.495207 5.570966 38 H 4.016371 2.898824 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410579 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665861 4.780480 7.093608 4.351203 5.340942 43 H 7.572336 8.327945 2.219235 8.914224 9.580807 44 H 5.757949 4.867453 7.953631 6.318821 5.497747 45 H 9.245023 9.539579 2.743360 10.613048 10.879465 46 H 7.351386 6.614975 2.666938 8.605732 7.973199 47 H 11.249337 11.172314 4.654271 12.615565 12.549184 48 H 9.774621 8.825218 4.627522 11.001992 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036210 8.844041 0.000000 24 C 7.816096 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589256 7.943987 0.000000 26 C 8.863074 3.026008 11.097044 1.402629 9.064745 27 C 7.977567 3.773729 9.755365 1.402182 7.751290 28 C 9.901543 4.408750 12.200891 2.424060 9.890176 29 C 9.114520 4.955437 10.989117 2.424701 8.696913 30 C 10.019972 5.215676 12.157197 2.801043 9.726766 31 C 11.246974 6.620588 13.427233 4.229613 10.804068 32 H 4.930570 4.211799 4.837609 5.685544 6.023353 33 H 3.203505 3.816098 6.126254 4.646953 3.869983 34 H 2.644976 4.592451 5.110264 6.042224 4.134002 35 H 6.390870 4.862536 5.727411 4.886715 6.512242 36 H 6.128959 5.779471 4.315678 6.388857 6.559179 37 H 6.991044 4.636389 5.931112 5.351708 7.578699 38 H 3.677387 5.656741 5.119683 5.614995 3.141403 39 H 4.677424 7.270706 3.372761 7.413556 4.267017 40 H 5.003100 8.507869 2.161972 9.978243 6.284227 41 H 5.755407 9.427340 2.144303 9.832591 5.512394 42 H 1.081213 6.934024 5.131901 8.204518 3.148262 43 H 7.602784 1.080661 9.815390 2.947048 8.461791 44 H 3.134150 8.477145 6.176378 8.508765 1.081417 45 H 9.016681 2.729469 11.340679 2.164275 9.445114 46 H 7.369785 4.037322 8.850007 2.145964 7.036991 47 H 10.756290 5.069346 13.191310 3.407429 10.805226 48 H 9.440274 5.897361 11.142504 3.408302 8.796327 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805123 6.137534 8.072390 7.516131 8.388234 33 H 5.724763 4.959230 6.827003 6.196973 7.035140 34 H 7.067293 6.504685 8.287840 7.812288 8.621895 35 H 6.224120 4.673031 7.163228 5.859150 7.011345 36 H 7.682952 6.353543 8.740550 7.592826 8.705898 37 H 6.511189 5.540313 7.606907 6.790557 7.733312 38 H 6.937320 5.272633 7.792686 6.348973 7.540686 39 H 8.799838 7.016078 9.685939 8.091630 9.375338 40 H 11.144923 10.237292 12.381629 11.568077 12.580703 41 H 11.211658 9.485823 12.145386 10.565201 11.855808 42 H 9.183142 8.526869 10.302040 9.719788 10.551039 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628707 8.166181 10.342561 8.990587 10.053504 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352653 3.259402 0.000000 34 H 9.983722 2.602146 1.779799 0.000000 35 H 8.252686 3.058808 4.254771 4.738210 0.000000 36 H 9.984341 2.498501 4.713485 4.524661 1.776397 37 H 9.041613 2.475764 4.854600 4.871502 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479938 39 H 10.524013 4.309879 4.524475 4.584990 3.530557 40 H 13.938090 4.492686 6.144220 4.648777 6.444190 41 H 13.000187 5.796711 6.597035 6.121140 5.549539 42 H 11.824332 4.890380 3.588089 2.544640 6.823654 43 H 6.630901 5.145046 4.654732 5.372549 5.919676 44 H 11.034036 6.955120 4.763838 5.186170 7.107922 45 H 4.580172 6.837136 5.914386 7.076234 6.693324 46 H 4.596625 5.569432 4.485375 6.007383 3.808853 47 H 2.673788 8.950449 7.708669 9.122338 8.184989 48 H 2.674430 8.045501 6.697112 8.343818 6.072764 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150828 4.694772 2.413517 0.000000 40 H 4.942848 6.142394 6.049010 4.950044 0.000000 41 H 4.508290 6.276446 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345864 4.639839 43 H 6.815960 5.598575 6.650146 8.331179 9.347677 44 H 7.242556 8.325090 3.665314 4.650120 7.100204 45 H 7.997217 6.729796 7.455352 9.302935 11.181115 46 H 5.517901 4.921059 4.374393 6.001129 9.482333 47 H 9.728423 8.524066 8.818588 10.742203 13.283606 48 H 7.835707 7.199016 6.444903 8.069134 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775712 4.165362 9.283991 0.000000 45 H 11.649131 9.214120 2.256010 10.091616 0.000000 46 H 8.468146 7.982783 4.790292 7.426853 4.295988 47 H 13.195834 11.109494 4.703401 11.264635 2.453587 48 H 10.510196 10.134624 6.341528 8.971559 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335798727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2850 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1473 483. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000568 -0.000002788 -0.000001872 2 9 0.000000365 -0.000001998 -0.000000366 3 9 -0.000000361 0.000001254 0.000000363 4 8 -0.000000270 0.000001242 0.000000562 5 7 -0.000000023 -0.000000904 0.000002974 6 7 -0.000000105 -0.000000245 -0.000001232 7 7 -0.000000150 0.000000449 0.000003140 8 7 0.000000127 -0.000001137 0.000004809 9 7 -0.000000572 0.000001995 -0.000000637 10 6 -0.000000051 -0.000000051 0.000000226 11 6 0.000000070 -0.000000238 -0.000001378 12 6 0.000000279 -0.000001356 0.000001176 13 6 -0.000000106 0.000000414 0.000000184 14 6 -0.000000097 0.000000966 -0.000002430 15 6 0.000000502 -0.000000897 -0.000001637 16 6 0.000000240 -0.000000636 0.000000062 17 6 -0.000000321 0.000001757 0.000000609 18 6 0.000000113 -0.000001099 -0.000001635 19 6 -0.000000020 -0.000000407 -0.000000015 20 6 -0.000000453 0.000002074 0.000000582 21 6 0.000000083 -0.000001429 0.000003546 22 6 0.000000532 -0.000002487 -0.000001666 23 6 -0.000000090 0.000001001 0.000000408 24 6 0.000000177 -0.000000421 -0.000001254 25 6 -0.000000223 0.000000375 0.000004706 26 6 0.000000399 -0.000001141 -0.000001596 27 6 -0.000000215 0.000001010 -0.000001017 28 6 0.000000060 -0.000000530 -0.000001470 29 6 -0.000000177 0.000001625 -0.000000743 30 6 -0.000000225 0.000000849 -0.000000978 31 6 0.000000003 0.000001616 -0.000000974 32 1 0.000000317 -0.000001183 -0.000001719 33 1 0.000000238 -0.000001243 0.000001285 34 1 0.000000382 -0.000002167 0.000000936 35 1 -0.000000302 0.000001767 -0.000002104 36 1 -0.000000192 0.000001371 -0.000002378 37 1 -0.000000007 0.000000617 -0.000003551 38 1 -0.000000319 0.000001402 0.000001644 39 1 -0.000000529 0.000002581 0.000000751 40 1 0.000000268 -0.000001241 -0.000000163 41 1 -0.000000644 0.000003138 0.000000863 42 1 0.000000436 -0.000002577 0.000003211 43 1 0.000000744 -0.000003309 -0.000001954 44 1 -0.000000384 0.000001065 0.000005472 45 1 0.000000509 -0.000002265 -0.000001950 46 1 -0.000000318 0.000001581 -0.000000715 47 1 0.000000286 -0.000001140 -0.000001650 48 1 -0.000000546 0.000002739 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000058 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= 3.18D-12 DEPred=-1.48D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00158 0.00313 0.00364 0.00547 Eigenvalues --- 0.00566 0.00979 0.01255 0.01515 0.01526 Eigenvalues --- 0.01818 0.01924 0.01961 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02177 0.02191 Eigenvalues --- 0.02197 0.02206 0.02211 0.02236 0.02241 Eigenvalues --- 0.02252 0.02271 0.02278 0.02312 0.02485 Eigenvalues --- 0.02521 0.02601 0.02914 0.03880 0.04364 Eigenvalues --- 0.04888 0.04969 0.05528 0.05622 0.05695 Eigenvalues --- 0.05798 0.05922 0.06497 0.06676 0.07003 Eigenvalues --- 0.07549 0.08196 0.08494 0.09371 0.12359 Eigenvalues --- 0.14681 0.14861 0.15812 0.15970 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16017 Eigenvalues --- 0.16029 0.16096 0.16116 0.17004 0.17436 Eigenvalues --- 0.17912 0.18915 0.20248 0.21974 0.22269 Eigenvalues --- 0.22781 0.23020 0.23432 0.23961 0.24252 Eigenvalues --- 0.24294 0.24728 0.24878 0.24981 0.25012 Eigenvalues --- 0.25163 0.25759 0.25877 0.26709 0.27502 Eigenvalues --- 0.28368 0.28944 0.29476 0.30538 0.31179 Eigenvalues --- 0.32757 0.33121 0.33909 0.34449 0.34512 Eigenvalues --- 0.34535 0.34616 0.34861 0.35109 0.35312 Eigenvalues --- 0.35402 0.35424 0.35434 0.35474 0.35538 Eigenvalues --- 0.35592 0.35654 0.35809 0.35980 0.36026 Eigenvalues --- 0.36359 0.41247 0.41975 0.42445 0.42808 Eigenvalues --- 0.42988 0.44596 0.45034 0.45694 0.46377 Eigenvalues --- 0.46763 0.47145 0.47615 0.47703 0.47892 Eigenvalues --- 0.48813 0.49069 0.49989 0.50108 0.52682 Eigenvalues --- 0.53437 0.54308 0.56214 0.57017 0.61442 Eigenvalues --- 0.64267 0.66799 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.18285601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28767 0.71233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 0.00000 -0.00000 1.94558 A26 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A45 2.00060 0.00000 -0.00000 0.00000 -0.00000 2.00060 A46 2.07653 0.00000 -0.00000 0.00000 -0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 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2.10973 A73 2.07301 0.00000 -0.00000 0.00000 -0.00000 2.07301 A74 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 -0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 -0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00001 0.00000 0.00001 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 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-3.13873 D78 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D89 -3.05329 -0.00000 -0.00006 0.00000 -0.00006 -3.05335 D90 0.08881 -0.00000 -0.00006 0.00000 -0.00006 0.08875 D91 0.09220 -0.00000 -0.00007 0.00000 -0.00006 0.09214 D92 -3.04888 -0.00000 -0.00007 0.00000 -0.00006 -3.04895 D93 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 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0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.075414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704277 2.570918 2 9 0 -3.564821 -1.109991 1.739307 3 9 0 -6.999549 -1.094725 -1.432824 4 8 0 -0.861948 0.278074 -1.256847 5 7 0 -2.124840 2.034346 0.723246 6 7 0 1.547885 -1.024377 0.235679 7 7 0 -1.821430 2.733851 -0.390108 8 7 0 -3.503569 3.733388 0.726738 9 7 0 8.642980 0.946333 -1.673452 10 6 0 -1.552120 -0.212990 -0.137299 11 6 0 -0.886019 -1.565474 0.263590 12 6 0 -1.425661 0.802113 1.021577 13 6 0 -3.028447 -0.454666 -0.474034 14 6 0 -0.803082 -2.517100 -0.931039 15 6 0 0.477279 -1.386075 0.874174 16 6 0 -3.962272 -0.887631 0.467554 17 6 0 -3.505738 -0.250978 -1.770248 18 6 0 2.648436 -0.970084 1.060238 19 6 0 -5.297761 -1.109812 0.177554 20 6 0 -4.837584 -0.460816 -2.112658 21 6 0 -3.129651 2.640719 1.372370 22 6 0 2.400714 -1.306940 2.367875 23 6 0 -5.712829 -0.887140 -1.126581 24 6 0 3.943319 -0.567491 0.493730 25 6 0 -2.678060 3.740848 -0.344496 26 6 0 5.121882 -0.592196 1.253827 27 6 0 4.010147 -0.145552 -0.841791 28 6 0 6.330828 -0.203674 0.702317 29 6 0 5.214323 0.244615 -1.404746 30 6 0 6.383953 0.218539 -0.633793 31 6 0 7.629345 0.619705 -1.207273 32 1 0 -1.530000 -2.010456 1.028549 33 1 0 -0.367225 1.031182 1.170272 34 1 0 -1.840326 0.404085 1.947707 35 1 0 -0.145409 -2.104219 -1.697331 36 1 0 -1.793416 -2.677828 -1.364718 37 1 0 -0.405313 -3.484074 -0.612469 38 1 0 -1.056710 1.232914 -1.319129 39 1 0 -2.797718 0.074444 -2.524078 40 1 0 -5.986095 -1.444441 0.944377 41 1 0 -5.195999 -0.299711 -3.123040 42 1 0 -3.543992 2.261812 2.296369 43 1 0 3.083538 -1.339300 3.204853 44 1 0 -2.698160 4.503513 -1.110916 45 1 0 5.101915 -0.923635 2.286746 46 1 0 3.099332 -0.127620 -1.429642 47 1 0 7.236900 -0.227385 1.298235 48 1 0 5.255688 0.570995 -2.438516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064528 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329915 8.709045 3.119504 4.804417 7 N 5.922088 4.727467 6.523662 2.775371 1.349415 8 N 7.145102 4.948471 6.340051 4.780373 2.188069 9 N 9.346512 12.841565 15.776962 9.537493 11.084849 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662111 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091199 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251822 9.965666 4.387434 5.650163 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133286 4.650501 21 C 5.946299 3.793658 6.066198 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127946 5.860857 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630068 11.123666 5.183636 6.606421 25 C 7.063491 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715653 12.425768 6.547294 7.726269 27 C 4.971127 8.060543 11.066330 4.908058 6.696221 28 C 6.074675 9.991027 13.529661 7.470369 8.746857 29 C 6.288427 9.423025 12.287118 6.078162 7.848236 30 C 6.761768 10.313811 13.471497 7.272882 8.805582 31 C 8.186359 11.703996 14.730739 8.498306 10.043517 32 H 2.768740 2.335917 6.067362 3.302529 4.099692 33 H 3.269592 3.890122 7.435274 2.588982 2.072530 34 H 3.396696 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948874 6.933129 2.526415 5.187010 36 H 4.785424 3.902686 5.441936 3.101068 5.164690 37 H 3.825412 4.598871 7.061581 3.844150 5.932442 38 H 5.198048 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850979 3.417574 6.092134 4.873800 2.130833 43 H 2.446576 6.811835 11.101194 6.171671 6.683343 44 H 7.998413 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686008 12.661354 7.040512 7.963679 46 H 4.900508 7.444342 10.145082 3.985747 6.049876 47 H 6.774614 10.846691 14.521964 8.507365 9.648224 48 H 7.112148 9.903600 12.408741 6.237596 8.161515 6 7 8 9 10 6 N 0.000000 7 N 5.086076 0.000000 8 N 6.956627 2.253001 0.000000 9 N 7.607158 10.693271 12.691226 0.000000 10 C 3.226065 2.969901 4.486492 10.375156 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424083 1.545775 13 C 4.665949 3.410363 4.382623 11.816243 1.533407 14 C 3.019354 5.376070 7.007814 10.088341 2.549511 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516729 4.293474 4.650957 12.916644 2.574844 17 C 5.491902 3.694710 4.702139 12.207959 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846425 5.213526 5.193969 14.212607 3.864356 20 C 6.826895 4.719138 5.237663 13.560921 3.841579 21 C 6.050152 2.196917 1.323096 12.277736 3.593238 22 C 2.313746 6.462272 7.934658 7.770163 4.805988 23 C 7.388678 5.366280 5.446549 14.482747 4.329510 24 C 2.452232 6.701668 8.602790 5.392138 5.542898 25 C 6.395513 1.322853 1.352428 11.736327 4.116249 26 C 3.741238 7.872400 9.663690 4.830544 6.827981 27 C 2.827722 6.519376 8.600139 4.831874 5.607109 28 C 4.875228 8.733942 10.593225 3.508965 7.927541 29 C 4.212375 7.531773 9.628935 3.510028 6.899317 30 C 5.068370 8.585714 10.581507 2.591095 7.963290 31 C 6.462915 9.718770 11.720801 1.162525 9.281030 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960817 2.729208 4.163567 9.448690 2.159093 34 H 4.056047 3.300537 3.916810 11.104347 2.193421 35 H 2.787441 5.284392 7.157584 9.302807 2.826532 36 H 4.057026 5.498810 6.957190 11.052069 2.764092 37 H 3.253374 6.381020 7.967711 10.130438 3.498705 38 H 3.781099 1.923717 4.052784 9.710389 1.932044 39 H 5.263833 3.546747 4.945088 11.505361 2.707553 40 H 7.578889 6.048422 5.746322 15.052530 4.727222 41 H 7.568759 5.297087 5.826748 13.970371 4.711690 42 H 6.400992 3.226019 2.151955 12.884574 4.001867 43 H 3.357589 7.319358 8.675436 7.741405 5.824765 44 H 7.099281 2.102362 2.149127 11.899220 4.950428 45 H 4.104650 8.274989 9.908372 5.631970 7.117387 46 H 2.446315 5.786410 7.947053 5.651977 4.828400 47 H 5.842013 9.678468 11.461762 3.490787 8.905495 48 H 4.841934 7.678510 9.835860 3.492843 7.228864 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671718 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571845 6.186971 4.755169 2.436597 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566003 7.039518 5.325342 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142203 26 C 6.166256 6.698385 8.332603 6.601825 4.727232 27 C 5.216367 5.823936 7.054970 5.366505 4.118809 28 C 7.357299 7.827941 9.436250 7.675445 5.974248 29 C 6.578293 7.091350 8.324570 6.637818 5.503836 30 C 7.539263 8.004429 9.437796 7.695814 6.303773 31 C 8.913465 9.327067 10.736872 9.001204 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945661 5.448414 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352989 6.869360 8.599106 6.911024 4.857620 46 H 4.562618 5.229574 6.210460 4.602940 3.710315 47 H 8.297155 8.727907 10.419690 8.651807 6.871307 48 H 7.041763 7.527688 8.575433 6.965450 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287120 6.820675 4.493859 4.968096 22 C 6.653918 7.288710 1.372863 8.006427 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791934 1.469603 9.262377 9.160180 25 C 4.871493 4.318853 7.248291 5.537532 5.044197 26 C 9.122903 9.148622 2.509623 10.487862 10.513869 27 C 8.113232 7.573749 2.480287 9.413076 8.944095 28 C 10.318469 10.142674 3.778293 11.675638 11.520574 29 C 9.433842 8.741777 3.759709 10.716438 10.101466 30 C 10.463315 9.965840 4.270440 11.784958 11.338936 31 C 11.808585 11.183251 5.698990 13.115602 12.546376 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743500 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553599 3.838181 4.086076 5.572322 4.988966 36 H 3.356481 2.997683 5.341054 4.137355 3.839468 37 H 4.534305 4.626662 4.294587 5.495207 5.570968 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665858 4.780476 7.093613 4.351199 5.340937 43 H 7.572335 8.327943 2.219236 8.914223 9.580805 44 H 5.757949 4.867452 7.953632 6.318820 5.497744 45 H 9.245012 9.539568 2.743362 10.613039 10.879458 46 H 7.351409 6.614997 2.666938 8.605750 7.973216 47 H 11.249329 11.172305 4.654271 12.615558 12.549177 48 H 9.774641 8.825237 4.627522 11.002009 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036205 8.844040 0.000000 24 C 7.816106 2.537486 9.796366 0.000000 25 C 2.088504 7.657092 5.589253 7.943996 0.000000 26 C 8.863046 3.026007 11.097040 1.402629 9.064711 27 C 7.977627 3.773732 9.755374 1.402182 7.751356 28 C 9.901525 4.408750 12.200888 2.424060 9.890153 29 C 9.114581 4.955440 10.989127 2.424701 8.696981 30 C 10.019995 5.215677 12.157200 2.801044 9.726789 31 C 11.247001 6.620590 13.427237 4.229613 10.804096 32 H 4.930570 4.211798 4.837612 5.685544 6.023354 33 H 3.203505 3.816092 6.126253 4.646962 3.869982 34 H 2.644976 4.592447 5.110263 6.042231 4.134002 35 H 6.390869 4.862540 5.727409 4.886715 6.512242 36 H 6.128957 5.779474 4.315677 6.388857 6.559180 37 H 6.991043 4.636393 5.931114 5.351703 7.578699 38 H 3.677386 5.656734 5.119683 5.614999 3.141404 39 H 4.677420 7.270703 3.372761 7.413557 4.267014 40 H 5.003097 8.507869 2.161972 9.978246 6.284227 41 H 5.755401 9.427338 2.144303 9.832592 5.512389 42 H 1.081213 6.934020 5.131895 8.204529 3.148262 43 H 7.602779 1.080661 9.815389 2.947049 8.461784 44 H 3.134150 8.477138 6.176376 8.508773 1.081417 45 H 9.016617 2.729467 11.340672 2.164276 9.445043 46 H 7.369884 4.037325 8.850023 2.145964 7.037104 47 H 10.756248 5.069345 13.191304 3.407429 10.805177 48 H 9.440366 5.897364 11.142518 3.408302 8.796433 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724739 4.959283 6.826988 6.197022 7.035158 34 H 7.067276 6.504724 8.287830 7.812326 8.621910 35 H 6.224138 4.673004 7.163241 5.859125 7.011340 36 H 7.682968 6.353520 8.740561 7.592805 8.705893 37 H 6.511213 5.540271 7.606923 6.790517 7.733300 38 H 6.937300 5.272671 7.792672 6.349009 7.540697 39 H 8.799832 7.016090 9.685934 8.091642 9.375341 40 H 11.144920 10.237303 12.381627 11.568088 12.580708 41 H 11.211654 9.485831 12.145383 10.565208 11.855810 42 H 9.183116 8.526926 10.302024 9.719846 10.551062 43 H 2.918820 4.319602 4.254083 5.319533 5.296679 44 H 9.628671 8.166249 10.342536 8.990658 10.053528 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352673 3.259401 0.000000 34 H 9.983739 2.602145 1.779799 0.000000 35 H 8.252679 3.058808 4.254773 4.738210 0.000000 36 H 9.984335 2.498500 4.713486 4.524660 1.776397 37 H 9.041599 2.475765 4.854601 4.871503 1.774394 38 H 8.708391 4.031755 2.590985 3.460236 3.479938 39 H 10.524016 4.309881 4.524474 4.584989 3.530557 40 H 13.938095 4.492688 6.144220 4.648776 6.444187 41 H 13.000190 5.796714 6.597034 6.121139 5.549537 42 H 11.824359 4.890379 3.588090 2.544640 6.823653 43 H 6.630905 5.145045 4.654726 5.372546 5.919680 44 H 11.034065 6.955121 4.763838 5.186170 7.107922 45 H 4.580171 6.837144 5.914332 7.076192 6.693359 46 H 4.596625 5.569425 4.485464 6.007446 3.808799 47 H 2.673788 8.950453 7.708637 9.122313 8.185011 48 H 2.674431 8.045495 6.697183 8.343873 6.072723 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639834 43 H 6.815961 5.598579 6.650139 8.331176 9.347677 44 H 7.242557 8.325091 3.665314 4.650117 7.100204 45 H 7.997248 6.729848 7.455314 9.302924 11.181108 46 H 5.517859 4.920985 4.374465 6.001151 9.482350 47 H 9.728443 8.524097 8.818562 10.742194 13.283600 48 H 7.835672 7.198955 6.444961 8.069153 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597204 0.000000 44 H 5.775708 4.165362 9.283984 0.000000 45 H 11.649125 9.214059 2.256001 10.091542 0.000000 46 H 8.468160 7.982875 4.790299 7.426970 4.295989 47 H 13.195828 11.109455 4.703399 11.264582 2.453585 48 H 10.510207 10.134710 6.341535 8.971673 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332692311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1446 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000592 -0.000002733 -0.000001931 2 9 0.000000412 -0.000001995 -0.000000340 3 9 -0.000000239 0.000001271 0.000000408 4 8 -0.000000280 0.000001306 0.000000551 5 7 0.000000184 -0.000000915 0.000002629 6 7 0.000000243 -0.000000183 -0.000001327 7 7 -0.000000235 0.000000277 0.000003501 8 7 0.000000012 -0.000000790 0.000004708 9 7 -0.000000311 0.000002088 -0.000000747 10 6 0.000000014 0.000000096 0.000000210 11 6 0.000000114 -0.000000315 -0.000001383 12 6 0.000000147 -0.000001067 0.000001259 13 6 -0.000000076 0.000000374 0.000000239 14 6 -0.000000105 0.000000922 -0.000002419 15 6 0.000000077 -0.000001012 -0.000001389 16 6 0.000000070 -0.000000684 0.000000005 17 6 -0.000000392 0.000001749 0.000000525 18 6 0.000000368 -0.000001057 -0.000001443 19 6 0.000000104 -0.000000383 0.000000025 20 6 -0.000000442 0.000002057 0.000000642 21 6 0.000000277 -0.000001666 0.000003549 22 6 0.000000563 -0.000002438 -0.000001913 23 6 -0.000000204 0.000000991 0.000000317 24 6 0.000000069 -0.000000407 -0.000001403 25 6 -0.000000228 0.000000257 0.000004684 26 6 0.000000178 -0.000001208 -0.000001660 27 6 -0.000000154 0.000000995 -0.000000787 28 6 0.000000178 -0.000000603 -0.000001335 29 6 -0.000000473 0.000001652 -0.000000781 30 6 -0.000000167 0.000000869 -0.000001017 31 6 -0.000000232 0.000001533 -0.000000868 32 1 0.000000283 -0.000001166 -0.000001735 33 1 0.000000198 -0.000001297 0.000001268 34 1 0.000000401 -0.000002176 0.000000916 35 1 -0.000000273 0.000001796 -0.000002134 36 1 -0.000000206 0.000001375 -0.000002391 37 1 -0.000000008 0.000000615 -0.000003535 38 1 -0.000000311 0.000001335 0.000001629 39 1 -0.000000525 0.000002572 0.000000766 40 1 0.000000248 -0.000001232 -0.000000193 41 1 -0.000000639 0.000003130 0.000000874 42 1 0.000000377 -0.000002611 0.000003310 43 1 0.000000705 -0.000003333 -0.000002000 44 1 -0.000000385 0.000001065 0.000005468 45 1 0.000000533 -0.000002300 -0.000001972 46 1 -0.000000259 0.000001629 -0.000000687 47 1 0.000000307 -0.000001169 -0.000001682 48 1 -0.000000509 0.000002783 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 8.64D-12 DEPred=-4.08D-11 R=-2.12D-01 Trust test=-2.12D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00082 0.00218 0.00292 0.00360 0.00530 Eigenvalues --- 0.00566 0.00979 0.01229 0.01503 0.01526 Eigenvalues --- 0.01819 0.01918 0.01959 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02162 0.02176 0.02190 Eigenvalues --- 0.02197 0.02206 0.02212 0.02231 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02312 0.02486 Eigenvalues --- 0.02521 0.02597 0.02912 0.03877 0.04435 Eigenvalues --- 0.04856 0.04957 0.05520 0.05620 0.05696 Eigenvalues --- 0.05802 0.05910 0.06502 0.06650 0.06986 Eigenvalues --- 0.07529 0.08159 0.08495 0.09359 0.12243 Eigenvalues --- 0.14670 0.14725 0.15805 0.15972 0.15995 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16016 Eigenvalues --- 0.16036 0.16095 0.16115 0.17004 0.17434 Eigenvalues --- 0.17816 0.18895 0.20371 0.21971 0.22258 Eigenvalues --- 0.22783 0.22938 0.23431 0.23875 0.24229 Eigenvalues --- 0.24287 0.24730 0.24873 0.24986 0.25016 Eigenvalues --- 0.25149 0.25764 0.25882 0.26762 0.27546 Eigenvalues --- 0.28341 0.28970 0.29470 0.30490 0.31189 Eigenvalues --- 0.32731 0.33120 0.33826 0.34448 0.34512 Eigenvalues --- 0.34525 0.34606 0.34850 0.35100 0.35281 Eigenvalues --- 0.35401 0.35426 0.35432 0.35479 0.35543 Eigenvalues --- 0.35588 0.35652 0.35762 0.35994 0.36020 Eigenvalues --- 0.36316 0.41224 0.42011 0.42453 0.42754 Eigenvalues --- 0.42962 0.44623 0.45014 0.45695 0.46362 Eigenvalues --- 0.46768 0.47170 0.47631 0.47693 0.47897 Eigenvalues --- 0.48791 0.49057 0.49993 0.50162 0.52591 Eigenvalues --- 0.53385 0.54240 0.56151 0.57013 0.61446 Eigenvalues --- 0.64213 0.66766 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.87104859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65182 0.34818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 -0.00000 0.00000 -0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 -0.00000 0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -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 0.000015 0.000004 NO Predicted change in Energy=-8.695553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704283 2.570919 2 9 0 -3.564820 -1.109984 1.739311 3 9 0 -6.999551 -1.094724 -1.432816 4 8 0 -0.861948 0.278066 -1.256851 5 7 0 -2.124835 2.034347 0.723237 6 7 0 1.547883 -1.024379 0.235680 7 7 0 -1.821424 2.733847 -0.390119 8 7 0 -3.503559 3.733392 0.726726 9 7 0 8.642974 0.946350 -1.673446 10 6 0 -1.552119 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263592 12 6 0 -1.425658 0.802113 1.021572 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517107 -0.931034 15 6 0 0.477278 -1.386078 0.874176 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505739 -0.250984 -1.770247 18 6 0 2.648435 -0.970087 1.060239 19 6 0 -5.297761 -1.109808 0.177559 20 6 0 -4.837586 -0.460822 -2.112655 21 6 0 -3.129642 2.640724 1.372362 22 6 0 2.400714 -1.306945 2.367875 23 6 0 -5.712831 -0.887140 -1.126576 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678052 3.740846 -0.344510 26 6 0 5.121884 -0.592220 1.253821 27 6 0 4.010140 -0.145525 -0.841781 28 6 0 6.330829 -0.203693 0.702312 29 6 0 5.214315 0.244646 -1.404735 30 6 0 6.383949 0.218548 -0.633789 31 6 0 7.629340 0.619719 -1.207268 32 1 0 -1.530002 -2.010456 1.028553 33 1 0 -0.367221 1.031181 1.170265 34 1 0 -1.840322 0.404089 1.947703 35 1 0 -0.145410 -2.104229 -1.697327 36 1 0 -1.793419 -2.677834 -1.364713 37 1 0 -0.405317 -3.484080 -0.612461 38 1 0 -1.056708 1.232906 -1.319137 39 1 0 -2.797720 0.074434 -2.524080 40 1 0 -5.986096 -1.444433 0.944384 41 1 0 -5.196002 -0.299719 -3.123038 42 1 0 -3.543983 2.261822 2.296362 43 1 0 3.083539 -1.339303 3.204853 44 1 0 -2.698152 4.503509 -1.110932 45 1 0 5.101921 -0.923683 2.286732 46 1 0 3.099321 -0.127575 -1.429626 47 1 0 7.236905 -0.227423 1.298224 48 1 0 5.255676 0.571048 -2.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804412 7 N 5.922093 4.727466 6.523662 2.775370 1.349415 8 N 7.145107 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841560 15.776961 9.537489 11.084834 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127949 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630065 11.123665 5.183635 6.606414 25 C 7.063497 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715653 12.425769 6.547298 7.726274 27 C 4.971126 8.060536 11.066327 4.908049 6.696196 28 C 6.074675 9.991026 13.529662 7.470371 8.746858 29 C 6.288426 9.423017 12.287116 6.078154 7.848211 30 C 6.761767 10.313807 13.471496 7.272879 8.805570 31 C 8.186359 11.703991 14.730738 8.498303 10.043503 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269598 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948875 6.933131 2.526415 5.187009 36 H 4.785422 3.902689 5.441938 3.101067 5.164690 37 H 3.825408 4.598872 7.061581 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850983 3.417575 6.092136 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171673 6.683344 44 H 7.998419 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686011 12.661356 7.040519 7.963697 46 H 4.900507 7.444332 10.145078 3.985730 6.049838 47 H 6.774614 10.846692 14.521965 8.507370 9.648232 48 H 7.112147 9.903590 12.408738 6.237583 8.161480 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693255 12.691206 0.000000 10 C 3.226063 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424072 1.545775 13 C 4.665947 3.410362 4.382625 11.816240 1.533407 14 C 3.019356 5.376069 7.007815 10.088346 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916641 2.574844 17 C 5.491902 3.694710 4.702141 12.207957 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212604 3.864356 20 C 6.826895 4.719138 5.237665 13.560920 3.841579 21 C 6.050147 2.196917 1.323096 12.277718 3.593239 22 C 2.313746 6.462274 7.934659 7.770163 4.805989 23 C 7.388677 5.366280 5.446552 14.482745 4.329510 24 C 2.452232 6.701662 8.602781 5.392138 5.542896 25 C 6.395508 1.322853 1.352428 11.736308 4.116249 26 C 3.741237 7.872407 9.663696 4.830544 6.827984 27 C 2.827723 6.519350 8.600110 4.831875 5.607100 28 C 4.875227 8.733945 10.593226 3.508965 7.927542 29 C 4.212375 7.531745 9.628904 3.510028 6.899308 30 C 5.068370 8.585701 10.581491 2.591095 7.963286 31 C 6.462915 9.718756 11.720782 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960811 2.729208 4.163567 9.448677 2.159093 34 H 4.056043 3.300537 3.916810 11.104336 2.193421 35 H 2.787443 5.284391 7.157584 9.302812 2.826532 36 H 4.057028 5.498809 6.957192 11.052074 2.764092 37 H 3.253377 6.381019 7.967712 10.130448 3.498705 38 H 3.781096 1.923717 4.052784 9.710381 1.932044 39 H 5.263832 3.546747 4.945090 11.505359 2.707553 40 H 7.578888 6.048422 5.746324 15.052527 4.727222 41 H 7.568759 5.297088 5.826751 13.970371 4.711690 42 H 6.400987 3.226019 2.151955 12.884555 4.001868 43 H 3.357589 7.319361 8.675437 7.741404 5.824766 44 H 7.099276 2.102362 2.149127 11.899199 4.950428 45 H 4.104648 8.275009 9.908393 5.631970 7.117393 46 H 2.446317 5.786367 7.947009 5.651977 4.828385 47 H 5.842012 9.678479 11.461773 3.490787 8.905498 48 H 4.841936 7.678470 9.835815 3.492843 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443020 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531227 3.605672 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565997 7.039517 5.325344 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698389 8.332605 6.601820 4.727231 27 C 5.216368 5.823916 7.054964 5.366516 4.118810 28 C 7.357299 7.827941 9.436251 7.675443 5.974248 29 C 6.578294 7.091331 8.324564 6.637828 5.503837 30 C 7.539263 8.004420 9.437794 7.695818 6.303773 31 C 8.913465 9.327056 10.736869 9.001209 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979343 45 H 6.352987 6.869373 8.599110 6.911014 4.857618 46 H 4.562620 5.229544 6.210451 4.602959 3.710317 47 H 8.297154 8.727913 10.419692 8.651802 6.871307 48 H 7.041765 7.527662 8.575425 6.965466 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287122 6.820671 4.493861 4.968098 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871493 4.318854 7.248288 5.537533 5.044198 26 C 9.122904 9.148624 2.509623 10.487862 10.513871 27 C 8.113226 7.573745 2.480287 9.413072 8.944092 28 C 10.318469 10.142676 3.778293 11.675638 11.520575 29 C 9.433836 8.741773 3.759709 10.716433 10.101463 30 C 10.463311 9.965839 4.270439 11.784955 11.338935 31 C 11.808582 11.183249 5.698989 13.115599 12.546376 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743500 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553600 3.838183 4.086077 5.572324 4.988968 36 H 3.356483 2.997682 5.341054 4.137357 3.839468 37 H 4.534306 4.626661 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780478 7.093608 4.351201 5.340939 43 H 7.572334 8.327944 2.219235 8.914222 9.580806 44 H 5.757950 4.867452 7.953630 6.318821 5.497745 45 H 9.245015 9.539572 2.743362 10.613041 10.879460 46 H 7.351401 6.614989 2.666938 8.605744 7.973210 47 H 11.249331 11.172308 4.654271 12.615560 12.549179 48 H 9.774633 8.825230 4.627522 11.002002 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816098 2.537485 9.796365 0.000000 25 C 2.088504 7.657094 5.589255 7.943988 0.000000 26 C 8.863051 3.026007 11.097041 1.402629 9.064719 27 C 7.977600 3.773731 9.755371 1.402182 7.751327 28 C 9.901525 4.408750 12.200889 2.424060 9.890155 29 C 9.114553 4.955439 10.989123 2.424701 8.696950 30 C 10.019980 5.215677 12.157199 2.801044 9.726774 31 C 11.246984 6.620590 13.427236 4.229613 10.804079 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646955 3.869982 34 H 2.644977 4.592447 5.110263 6.042225 4.134003 35 H 6.390869 4.862539 5.727411 4.886716 6.512242 36 H 6.128958 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636392 5.931114 5.351708 7.578699 38 H 3.677386 5.656737 5.119683 5.614996 3.141403 39 H 4.677421 7.270705 3.372761 7.413557 4.267015 40 H 5.003099 8.507867 2.161972 9.978244 6.284228 41 H 5.755403 9.427339 2.144303 9.832593 5.512391 42 H 1.081213 6.934020 5.131898 8.204520 3.148262 43 H 7.602780 1.080661 9.815389 2.947049 8.461786 44 H 3.134150 8.477140 6.176377 8.508766 1.081417 45 H 9.016635 2.729468 11.340674 2.164275 9.445065 46 H 7.369844 4.037324 8.850018 2.145964 7.037059 47 H 10.756257 5.069346 13.191306 3.407429 10.805189 48 H 9.440327 5.897363 11.142513 3.408302 8.796388 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724744 4.959260 6.826989 6.196999 7.035146 34 H 7.067279 6.504707 8.287830 7.812309 8.621901 35 H 6.224134 4.673016 7.163238 5.859136 7.011344 36 H 7.682963 6.353530 8.740559 7.592814 8.705896 37 H 6.511207 5.540288 7.606920 6.790535 7.733308 38 H 6.937305 5.272655 7.792675 6.348993 7.540690 39 H 8.799834 7.016086 9.685936 8.091638 9.375341 40 H 11.144920 10.237298 12.381627 11.568083 12.580706 41 H 11.211656 9.485829 12.145384 10.565207 11.855810 42 H 9.183121 8.526901 10.302023 9.719820 10.551047 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628679 8.166219 10.342539 8.990626 10.053512 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352661 3.259402 0.000000 34 H 9.983729 2.602146 1.779799 0.000000 35 H 8.252684 3.058808 4.254771 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524660 1.776397 37 H 9.041608 2.475765 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530558 40 H 13.938092 4.492687 6.144220 4.648776 6.444189 41 H 13.000190 5.796713 6.597035 6.121139 5.549539 42 H 11.824342 4.890380 3.588090 2.544640 6.823654 43 H 6.630904 5.145045 4.654728 5.372546 5.919679 44 H 11.034047 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914348 7.076204 6.693348 46 H 4.596625 5.569428 4.485428 6.007421 3.808820 47 H 2.673788 8.950452 7.708644 9.122318 8.185005 48 H 2.674431 8.045497 6.697153 8.343849 6.072740 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345861 4.639837 43 H 6.815961 5.598577 6.650142 8.331178 9.347676 44 H 7.242556 8.325091 3.665314 4.650118 7.100205 45 H 7.997238 6.729831 7.455326 9.302928 11.181109 46 H 5.517875 4.921014 4.374437 6.001144 9.482344 47 H 9.728438 8.524089 8.818569 10.742198 13.283601 48 H 7.835687 7.198980 6.444937 8.069146 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649127 9.214076 2.256004 10.091564 0.000000 46 H 8.468156 7.982838 4.790296 7.426923 4.295989 47 H 13.195831 11.109463 4.703399 11.264595 2.453585 48 H 10.510204 10.134674 6.341533 8.971624 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334500171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2335 1791. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2919 1150. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000614 -0.000002738 -0.000001858 2 9 0.000000402 -0.000002001 -0.000000344 3 9 -0.000000277 0.000001265 0.000000393 4 8 -0.000000274 0.000001285 0.000000585 5 7 0.000000027 -0.000000800 0.000002732 6 7 0.000000030 -0.000000241 -0.000001338 7 7 -0.000000157 0.000000339 0.000003385 8 7 -0.000000002 -0.000000948 0.000004884 9 7 -0.000000404 0.000002050 -0.000000706 10 6 -0.000000043 0.000000066 0.000000189 11 6 0.000000097 -0.000000344 -0.000001400 12 6 0.000000198 -0.000001173 0.000001250 13 6 -0.000000096 0.000000376 0.000000236 14 6 -0.000000112 0.000000948 -0.000002425 15 6 0.000000289 -0.000000899 -0.000001523 16 6 0.000000166 -0.000000640 -0.000000050 17 6 -0.000000333 0.000001744 0.000000604 18 6 0.000000198 -0.000001059 -0.000001509 19 6 0.000000073 -0.000000397 0.000000032 20 6 -0.000000416 0.000002073 0.000000607 21 6 0.000000204 -0.000001627 0.000003585 22 6 0.000000535 -0.000002487 -0.000001759 23 6 -0.000000211 0.000000981 0.000000360 24 6 0.000000156 -0.000000419 -0.000001316 25 6 -0.000000146 0.000000229 0.000004593 26 6 0.000000340 -0.000001174 -0.000001604 27 6 -0.000000168 0.000001026 -0.000000958 28 6 0.000000153 -0.000000528 -0.000001534 29 6 -0.000000202 0.000001662 -0.000000715 30 6 -0.000000122 0.000000874 -0.000001016 31 6 -0.000000347 0.000001503 -0.000000818 32 1 0.000000290 -0.000001174 -0.000001729 33 1 0.000000210 -0.000001282 0.000001271 34 1 0.000000402 -0.000002155 0.000000903 35 1 -0.000000287 0.000001780 -0.000002118 36 1 -0.000000187 0.000001372 -0.000002385 37 1 -0.000000008 0.000000618 -0.000003540 38 1 -0.000000319 0.000001348 0.000001631 39 1 -0.000000540 0.000002575 0.000000762 40 1 0.000000247 -0.000001236 -0.000000188 41 1 -0.000000650 0.000003134 0.000000861 42 1 0.000000418 -0.000002579 0.000003225 43 1 0.000000725 -0.000003339 -0.000001981 44 1 -0.000000389 0.000001086 0.000005457 45 1 0.000000506 -0.000002283 -0.000001963 46 1 -0.000000314 0.000001600 -0.000000699 47 1 0.000000265 -0.000001157 -0.000001674 48 1 -0.000000540 0.000002746 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001490 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 0.000000017 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= 4.18D-11 DEPred=-8.70D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00171 0.00315 0.00369 0.00552 Eigenvalues --- 0.00566 0.00979 0.01277 0.01513 0.01526 Eigenvalues --- 0.01818 0.01924 0.01960 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02177 0.02191 Eigenvalues --- 0.02197 0.02206 0.02212 0.02235 0.02242 Eigenvalues --- 0.02252 0.02270 0.02278 0.02311 0.02486 Eigenvalues --- 0.02521 0.02598 0.02912 0.03880 0.04396 Eigenvalues --- 0.04882 0.04963 0.05525 0.05621 0.05695 Eigenvalues --- 0.05808 0.05918 0.06497 0.06680 0.06991 Eigenvalues --- 0.07530 0.08182 0.08492 0.09372 0.12359 Eigenvalues --- 0.14682 0.14891 0.15815 0.15970 0.15994 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16017 Eigenvalues --- 0.16031 0.16096 0.16117 0.17011 0.17422 Eigenvalues --- 0.17886 0.18913 0.20302 0.21971 0.22261 Eigenvalues --- 0.22783 0.23000 0.23434 0.23935 0.24242 Eigenvalues --- 0.24294 0.24717 0.24870 0.24984 0.25011 Eigenvalues --- 0.25165 0.25762 0.25877 0.26724 0.27520 Eigenvalues --- 0.28346 0.28965 0.29479 0.30512 0.31154 Eigenvalues --- 0.32767 0.33117 0.33931 0.34449 0.34512 Eigenvalues --- 0.34535 0.34596 0.34855 0.35101 0.35305 Eigenvalues --- 0.35402 0.35425 0.35432 0.35475 0.35541 Eigenvalues --- 0.35593 0.35647 0.35794 0.35974 0.36022 Eigenvalues --- 0.36345 0.41221 0.41963 0.42445 0.42783 Eigenvalues --- 0.42978 0.44602 0.45037 0.45702 0.46351 Eigenvalues --- 0.46762 0.47145 0.47611 0.47702 0.47874 Eigenvalues --- 0.48778 0.49076 0.49883 0.50128 0.52649 Eigenvalues --- 0.53410 0.54266 0.56209 0.57026 0.61466 Eigenvalues --- 0.64200 0.66796 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.18053125D-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: 0.73393 0.26607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 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0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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=-1.017946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704278 2.570920 2 9 0 -3.564821 -1.109987 1.739309 3 9 0 -6.999549 -1.094726 -1.432821 4 8 0 -0.861947 0.278070 -1.256848 5 7 0 -2.124839 2.034347 0.723241 6 7 0 1.547884 -1.024378 0.235680 7 7 0 -1.821427 2.733849 -0.390114 8 7 0 -3.503565 3.733390 0.726730 9 7 0 8.642977 0.946340 -1.673449 10 6 0 -1.552120 -0.212991 -0.137300 11 6 0 -0.886019 -1.565475 0.263592 12 6 0 -1.425660 0.802114 1.021575 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803083 -2.517104 -0.931035 15 6 0 0.477278 -1.386075 0.874176 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505738 -0.250982 -1.770247 18 6 0 2.648436 -0.970085 1.060239 19 6 0 -5.297761 -1.109810 0.177556 20 6 0 -4.837584 -0.460820 -2.112657 21 6 0 -3.129648 2.640722 1.372364 22 6 0 2.400715 -1.306941 2.367876 23 6 0 -5.712830 -0.887141 -1.126579 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678057 3.740847 -0.344504 26 6 0 5.121885 -0.592214 1.253822 27 6 0 4.010143 -0.145533 -0.841784 28 6 0 6.330830 -0.203690 0.702312 29 6 0 5.214318 0.244636 -1.404739 30 6 0 6.383951 0.218543 -0.633792 31 6 0 7.629342 0.619711 -1.207271 32 1 0 -1.530001 -2.010455 1.028552 33 1 0 -0.367224 1.031183 1.170268 34 1 0 -1.840325 0.404088 1.947705 35 1 0 -0.145409 -2.104225 -1.697327 36 1 0 -1.793417 -2.677831 -1.364714 37 1 0 -0.405314 -3.484076 -0.612463 38 1 0 -1.056709 1.232910 -1.319133 39 1 0 -2.797718 0.074438 -2.524079 40 1 0 -5.986096 -1.444437 0.944380 41 1 0 -5.195999 -0.299717 -3.123040 42 1 0 -3.543989 2.261818 2.296364 43 1 0 3.083539 -1.339299 3.204854 44 1 0 -2.698157 4.503510 -1.110926 45 1 0 5.101921 -0.923671 2.286736 46 1 0 3.099325 -0.127586 -1.429631 47 1 0 7.236905 -0.227415 1.298226 48 1 0 5.255680 0.571032 -2.438504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064531 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329914 8.709045 3.119503 4.804415 7 N 5.922090 4.727467 6.523662 2.775370 1.349415 8 N 7.145105 4.948472 6.340053 4.780373 2.188069 9 N 9.346512 12.841563 15.776961 9.537491 11.084843 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377393 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650162 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793658 6.066199 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127947 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123665 5.183636 6.606419 25 C 7.063494 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715655 12.425769 6.547297 7.726276 27 C 4.971127 8.060539 11.066328 4.908052 6.696206 28 C 6.074675 9.991028 13.529662 7.470371 8.746861 29 C 6.288426 9.423021 12.287116 6.078157 7.848221 30 C 6.761767 10.313810 13.471496 7.272881 8.805577 31 C 8.186359 11.703994 14.730738 8.498304 10.043511 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269595 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933129 2.526415 5.187009 36 H 4.785423 3.902687 5.441936 3.101068 5.164690 37 H 3.825410 4.598871 7.061580 3.844150 5.932442 38 H 5.198050 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417574 6.092135 4.873800 2.130833 43 H 2.446576 6.811835 11.101194 6.171671 6.683344 44 H 7.998416 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040517 7.963695 46 H 4.900508 7.444335 10.145079 3.985736 6.049851 47 H 6.774614 10.846694 14.521965 8.507369 9.648234 48 H 7.112148 9.903594 12.408738 6.237588 8.161493 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607158 10.693264 12.691218 0.000000 10 C 3.226064 2.969901 4.486492 10.375153 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424079 1.545775 13 C 4.665948 3.410363 4.382624 11.816241 1.533407 14 C 3.019354 5.376069 7.007814 10.088343 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916643 2.574844 17 C 5.491902 3.694710 4.702140 12.207958 2.546485 18 C 1.376248 5.983505 7.751195 6.861506 4.433053 19 C 6.846425 5.213527 5.193969 14.212605 3.864356 20 C 6.826895 4.719138 5.237664 13.560920 3.841579 21 C 6.050150 2.196917 1.323096 12.277728 3.593238 22 C 2.313746 6.462273 7.934659 7.770163 4.805989 23 C 7.388677 5.366280 5.446550 14.482746 4.329510 24 C 2.452232 6.701666 8.602787 5.392137 5.542897 25 C 6.395511 1.322853 1.352428 11.736318 4.116249 26 C 3.741237 7.872408 9.663698 4.830544 6.827984 27 C 2.827722 6.519360 8.600121 4.831874 5.607104 28 C 4.875227 8.733947 10.593230 3.508965 7.927543 29 C 4.212375 7.531756 9.628917 3.510028 6.899312 30 C 5.068370 8.585708 10.581501 2.591095 7.963288 31 C 6.462915 9.718764 11.720793 1.162525 9.281028 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960815 2.729208 4.163567 9.448685 2.159093 34 H 4.056046 3.300537 3.916810 11.104342 2.193421 35 H 2.787442 5.284392 7.157584 9.302809 2.826532 36 H 4.057027 5.498810 6.957191 11.052071 2.764092 37 H 3.253375 6.381020 7.967711 10.130442 3.498705 38 H 3.781098 1.923717 4.052784 9.710385 1.932044 39 H 5.263832 3.546747 4.945089 11.505359 2.707553 40 H 7.578889 6.048422 5.746323 15.052529 4.727222 41 H 7.568758 5.297088 5.826749 13.970370 4.711690 42 H 6.400990 3.226019 2.151955 12.884566 4.001868 43 H 3.357589 7.319360 8.675438 7.741404 5.824765 44 H 7.099279 2.102362 2.149127 11.899210 4.950428 45 H 4.104649 8.275006 9.908391 5.631970 7.117392 46 H 2.446316 5.786381 7.947024 5.651977 4.828390 47 H 5.842012 9.678479 11.461775 3.490787 8.905498 48 H 4.841935 7.678484 9.835832 3.492843 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566001 7.039518 5.325342 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698390 8.332605 6.601821 4.727231 27 C 5.216368 5.823924 7.054966 5.366512 4.118810 28 C 7.357299 7.827944 9.436252 7.675442 5.974248 29 C 6.578293 7.091339 8.324567 6.637824 5.503836 30 C 7.539263 8.004425 9.437795 7.695815 6.303773 31 C 8.913465 9.327062 10.736871 9.001206 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914100 6.384885 5.612516 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352987 6.869372 8.599110 6.911016 4.857618 46 H 4.562619 5.229555 6.210454 4.602953 3.710316 47 H 8.297154 8.727915 10.419692 8.651802 6.871307 48 H 7.041765 7.527672 8.575427 6.965461 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820675 4.493859 4.968097 22 C 6.653919 7.288710 1.372863 8.006427 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791933 1.469603 9.262377 9.160180 25 C 4.871493 4.318853 7.248290 5.537533 5.044197 26 C 9.122904 9.148623 2.509623 10.487863 10.513870 27 C 8.113228 7.573746 2.480287 9.413073 8.944093 28 C 10.318470 10.142675 3.778293 11.675639 11.520575 29 C 9.433839 8.741774 3.759709 10.716435 10.101463 30 C 10.463313 9.965839 4.270439 11.784957 11.338935 31 C 11.808583 11.183250 5.698989 13.115601 12.546375 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743500 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553599 3.838181 4.086076 5.572322 4.988966 36 H 3.356481 2.997682 5.341054 4.137355 3.839467 37 H 4.534305 4.626661 4.294587 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780476 7.093612 4.351200 5.340937 43 H 7.572335 8.327943 2.219235 8.914223 9.580806 44 H 5.757950 4.867452 7.953632 6.318821 5.497745 45 H 9.245015 9.539571 2.743362 10.613042 10.879460 46 H 7.351403 6.614991 2.666938 8.605746 7.973211 47 H 11.249331 11.172308 4.654271 12.615560 12.549179 48 H 9.774636 8.825232 4.627522 11.002005 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816104 2.537485 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943993 0.000000 26 C 8.863053 3.026007 11.097041 1.402629 9.064720 27 C 7.977611 3.773731 9.755372 1.402182 7.751338 28 C 9.901530 4.408750 12.200889 2.424060 9.890159 29 C 9.114565 4.955439 10.989124 2.424701 8.696963 30 C 10.019989 5.215677 12.157199 2.801044 9.726783 31 C 11.246994 6.620590 13.427236 4.229613 10.804089 32 H 4.930570 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646960 3.869982 34 H 2.644976 4.592448 5.110263 6.042230 4.134002 35 H 6.390869 4.862539 5.727409 4.886715 6.512242 36 H 6.128957 5.779473 4.315678 6.388857 6.559180 37 H 6.991043 4.636392 5.931114 5.351705 7.578699 38 H 3.677386 5.656735 5.119683 5.614997 3.141403 39 H 4.677420 7.270704 3.372761 7.413557 4.267015 40 H 5.003098 8.507869 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832592 5.512390 42 H 1.081213 6.934022 5.131896 8.204526 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461785 44 H 3.134150 8.477139 6.176376 8.508770 1.081417 45 H 9.016634 2.729468 11.340674 2.164275 9.445062 46 H 7.369858 4.037325 8.850019 2.145964 7.037074 47 H 10.756260 5.069345 13.191306 3.407429 10.805190 48 H 9.440342 5.897363 11.142514 3.408302 8.796405 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724745 4.959269 6.826992 6.197009 7.035153 34 H 7.067280 6.504714 8.287833 7.812317 8.621907 35 H 6.224134 4.673012 7.163238 5.859132 7.011342 36 H 7.682964 6.353527 8.740559 7.592811 8.705894 37 H 6.511207 5.540282 7.606918 6.790528 7.733303 38 H 6.937304 5.272661 7.792676 6.348999 7.540694 39 H 8.799833 7.016087 9.685936 8.091638 9.375341 40 H 11.144921 10.237300 12.381628 11.568085 12.580707 41 H 11.211655 9.485829 12.145383 10.565206 11.855809 42 H 9.183124 8.526911 10.302028 9.719832 10.551056 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628680 8.166230 10.342542 8.990639 10.053521 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259401 0.000000 34 H 9.983735 2.602146 1.779798 0.000000 35 H 8.252681 3.058808 4.254772 4.738210 0.000000 36 H 9.984337 2.498500 4.713486 4.524660 1.776397 37 H 9.041603 2.475765 4.854601 4.871503 1.774394 38 H 8.708388 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309881 4.524474 4.584989 3.530557 40 H 13.938094 4.492687 6.144220 4.648776 6.444187 41 H 13.000189 5.796713 6.597034 6.121139 5.549537 42 H 11.824352 4.890379 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654727 5.372547 5.919679 44 H 11.034057 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914346 7.076204 6.693350 46 H 4.596625 5.569427 4.485441 6.007430 3.808813 47 H 2.673788 8.950452 7.708645 9.122320 8.185006 48 H 2.674431 8.045497 6.697165 8.343859 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942846 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639835 43 H 6.815961 5.598578 6.650141 8.331177 9.347677 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997240 6.729834 7.455323 9.302927 11.181110 46 H 5.517870 4.921004 4.374446 6.001145 9.482346 47 H 9.728438 8.524089 8.818568 10.742196 13.283602 48 H 7.835682 7.198971 6.444946 8.069148 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472522 7.597205 0.000000 44 H 5.775709 4.165362 9.283985 0.000000 45 H 11.649126 9.214075 2.256004 10.091561 0.000000 46 H 8.468156 7.982851 4.790297 7.426939 4.295989 47 H 13.195830 11.109466 4.703399 11.264596 2.453585 48 H 10.510204 10.134688 6.341533 8.971642 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333499429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3259 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000602 -0.000002756 -0.000001849 2 9 0.000000400 -0.000001995 -0.000000348 3 9 -0.000000304 0.000001265 0.000000390 4 8 -0.000000271 0.000001285 0.000000585 5 7 -0.000000046 -0.000000828 0.000002844 6 7 -0.000000018 -0.000000234 -0.000001308 7 7 -0.000000125 0.000000353 0.000003277 8 7 0.000000031 -0.000001023 0.000004932 9 7 -0.000000498 0.000002028 -0.000000660 10 6 -0.000000077 0.000000031 0.000000187 11 6 0.000000064 -0.000000317 -0.000001391 12 6 0.000000223 -0.000001231 0.000001242 13 6 -0.000000130 0.000000382 0.000000219 14 6 -0.000000105 0.000000956 -0.000002430 15 6 0.000000392 -0.000000900 -0.000001574 16 6 0.000000196 -0.000000627 -0.000000081 17 6 -0.000000287 0.000001737 0.000000666 18 6 0.000000091 -0.000001086 -0.000001579 19 6 0.000000094 -0.000000396 0.000000072 20 6 -0.000000407 0.000002078 0.000000582 21 6 0.000000188 -0.000001556 0.000003569 22 6 0.000000553 -0.000002489 -0.000001699 23 6 -0.000000221 0.000000979 0.000000359 24 6 0.000000191 -0.000000423 -0.000001272 25 6 -0.000000172 0.000000278 0.000004594 26 6 0.000000397 -0.000001186 -0.000001581 27 6 -0.000000212 0.000001045 -0.000001014 28 6 0.000000128 -0.000000560 -0.000001482 29 6 -0.000000230 0.000001680 -0.000000747 30 6 -0.000000215 0.000000843 -0.000000951 31 6 -0.000000082 0.000001585 -0.000000946 32 1 0.000000296 -0.000001172 -0.000001729 33 1 0.000000218 -0.000001270 0.000001273 34 1 0.000000403 -0.000002150 0.000000900 35 1 -0.000000292 0.000001774 -0.000002108 36 1 -0.000000181 0.000001373 -0.000002382 37 1 -0.000000009 0.000000616 -0.000003539 38 1 -0.000000314 0.000001358 0.000001626 39 1 -0.000000546 0.000002570 0.000000755 40 1 0.000000238 -0.000001233 -0.000000190 41 1 -0.000000658 0.000003132 0.000000851 42 1 0.000000440 -0.000002568 0.000003192 43 1 0.000000736 -0.000003334 -0.000001971 44 1 -0.000000386 0.000001076 0.000005457 45 1 0.000000498 -0.000002302 -0.000001973 46 1 -0.000000327 0.000001612 -0.000000688 47 1 0.000000278 -0.000001170 -0.000001679 48 1 -0.000000543 0.000002772 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -3.59D-11 DEPred=-1.02D-12 R= 3.53D+01 Trust test= 3.53D+01 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00216 0.00290 0.00362 0.00533 Eigenvalues --- 0.00565 0.00978 0.01244 0.01508 0.01525 Eigenvalues --- 0.01819 0.01922 0.01961 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02191 Eigenvalues --- 0.02197 0.02207 0.02212 0.02232 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02311 0.02487 Eigenvalues --- 0.02521 0.02599 0.02912 0.03877 0.04418 Eigenvalues --- 0.04870 0.04960 0.05521 0.05620 0.05695 Eigenvalues --- 0.05803 0.05915 0.06496 0.06673 0.06980 Eigenvalues --- 0.07539 0.08190 0.08491 0.09365 0.12282 Eigenvalues --- 0.14678 0.14819 0.15811 0.15971 0.15995 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16017 Eigenvalues --- 0.16029 0.16094 0.16115 0.17015 0.17437 Eigenvalues --- 0.17850 0.18908 0.20386 0.21970 0.22259 Eigenvalues --- 0.22782 0.22986 0.23432 0.23885 0.24234 Eigenvalues --- 0.24288 0.24729 0.24891 0.24983 0.25014 Eigenvalues --- 0.25161 0.25756 0.25878 0.26713 0.27507 Eigenvalues --- 0.28329 0.28955 0.29468 0.30465 0.31143 Eigenvalues --- 0.32743 0.33118 0.33831 0.34449 0.34511 Eigenvalues --- 0.34526 0.34595 0.34852 0.35106 0.35308 Eigenvalues --- 0.35402 0.35425 0.35430 0.35473 0.35539 Eigenvalues --- 0.35588 0.35647 0.35816 0.35974 0.36025 Eigenvalues --- 0.36340 0.41222 0.41979 0.42440 0.42797 Eigenvalues --- 0.42966 0.44604 0.45073 0.45694 0.46369 Eigenvalues --- 0.46762 0.47129 0.47614 0.47700 0.47881 Eigenvalues --- 0.48774 0.49090 0.49919 0.50121 0.52635 Eigenvalues --- 0.53397 0.54269 0.56156 0.56997 0.61401 Eigenvalues --- 0.64213 0.66730 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.21507969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.30356461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13470 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 0.00000 0.00000 0.00001 0.00001 -2.98953 D34 -0.82274 0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 0.00000 0.00000 0.00001 0.00001 1.22603 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93882 0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 0.00000 0.00000 0.00000 0.00000 -2.00605 D52 -0.98214 -0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 0.00000 0.00000 0.00000 1.12605 D55 -0.97612 -0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 -0.00000 0.00000 0.00000 0.00000 -1.06836 D58 3.11265 -0.00000 0.00000 0.00000 0.00000 3.11266 D59 1.02316 -0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 0.00000 0.00000 0.00002 0.00002 1.92546 D64 -1.24355 0.00000 0.00000 0.00002 0.00002 -1.24353 D65 -2.17936 0.00000 0.00000 0.00002 0.00002 -2.17935 D66 0.93483 0.00000 0.00000 0.00002 0.00002 0.93485 D67 -0.11275 0.00000 0.00000 0.00002 0.00002 -0.11273 D68 3.00145 0.00000 0.00000 0.00002 0.00002 3.00146 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00001 -0.00001 3.13941 D88 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05333 0.00000 0.00000 0.00006 0.00006 -3.05327 D90 0.08876 0.00000 0.00000 0.00006 0.00006 0.08883 D91 0.09216 0.00000 0.00000 0.00007 0.00007 0.09223 D92 -3.04893 0.00000 0.00000 0.00007 0.00007 -3.04886 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.188935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704299 2.570923 2 9 0 -3.564818 -1.109960 1.739322 3 9 0 -6.999556 -1.094724 -1.432797 4 8 0 -0.861947 0.278043 -1.256863 5 7 0 -2.124819 2.034350 0.723213 6 7 0 1.547878 -1.024383 0.235685 7 7 0 -1.821412 2.733836 -0.390153 8 7 0 -3.503532 3.733404 0.726694 9 7 0 8.642958 0.946399 -1.673428 10 6 0 -1.552118 -0.213002 -0.137306 11 6 0 -0.886024 -1.565485 0.263599 12 6 0 -1.425647 0.802115 1.021557 13 6 0 -3.028447 -0.454673 -0.474031 14 6 0 -0.803091 -2.517125 -0.931019 15 6 0 0.477274 -1.386086 0.874182 16 6 0 -3.962272 -0.887618 0.467567 17 6 0 -3.505742 -0.251003 -1.770247 18 6 0 2.648432 -0.970095 1.060242 19 6 0 -5.297763 -1.109795 0.177574 20 6 0 -4.837590 -0.460839 -2.112649 21 6 0 -3.129618 2.640740 1.372338 22 6 0 2.400714 -1.306960 2.367878 23 6 0 -5.712835 -0.887142 -1.126563 24 6 0 3.943312 -0.567492 0.493736 25 6 0 -2.678033 3.740841 -0.344548 26 6 0 5.121892 -0.592291 1.253803 27 6 0 4.010119 -0.145446 -0.841753 28 6 0 6.330834 -0.203751 0.702297 29 6 0 5.214291 0.244739 -1.404703 30 6 0 6.383938 0.218572 -0.633779 31 6 0 7.629326 0.619757 -1.207253 32 1 0 -1.530009 -2.010454 1.028563 33 1 0 -0.367208 1.031180 1.170242 34 1 0 -1.840309 0.404102 1.947693 35 1 0 -0.145413 -2.104257 -1.697314 36 1 0 -1.793426 -2.677851 -1.364699 37 1 0 -0.405329 -3.484097 -0.612436 38 1 0 -1.056705 1.232884 -1.319158 39 1 0 -2.797722 0.074402 -2.524085 40 1 0 -5.986097 -1.444407 0.944405 41 1 0 -5.196008 -0.299748 -3.123033 42 1 0 -3.543954 2.261850 2.296345 43 1 0 3.083540 -1.339316 3.204855 44 1 0 -2.698133 4.503496 -1.110978 45 1 0 5.101940 -0.923823 2.286692 46 1 0 3.099290 -0.127443 -1.429581 47 1 0 7.236920 -0.227536 1.298191 48 1 0 5.255640 0.571204 -2.438446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601780 4.267222 6.291716 0.000000 5 N 5.064548 3.604547 6.180821 2.932603 0.000000 6 N 2.560083 5.329907 8.709043 3.119499 4.804398 7 N 5.922110 4.727462 6.523662 2.775370 1.349415 8 N 7.145122 4.948469 6.340063 4.780375 2.188069 9 N 9.346511 12.841545 15.776957 9.537477 11.084790 10 C 3.853965 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361969 2.389765 3.834667 12 C 3.662130 2.957578 6.378897 2.404913 1.447844 13 C 5.010138 2.369816 4.135046 2.417317 2.906058 14 C 3.915723 4.091206 6.377397 2.814712 5.019898 15 C 1.747558 4.142852 7.830073 3.017315 4.300356 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249767 3.613636 3.610052 2.744650 3.653372 18 C 2.535651 6.251814 9.965664 4.387435 5.650151 19 C 6.530190 2.332842 2.342995 4.864171 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650506 21 C 5.946317 3.793656 6.066210 4.199687 1.341154 22 C 1.711045 6.001788 10.141758 5.127956 5.860864 23 C 7.489516 3.588443 1.338851 4.990566 4.983035 24 C 3.976363 7.630057 11.123663 5.183632 6.606395 25 C 7.063513 5.353426 6.575906 4.015153 2.087647 26 C 4.700494 8.715654 12.425770 6.547309 7.726292 27 C 4.971125 8.060515 11.066319 4.908023 6.696125 28 C 6.074674 9.991024 13.529663 7.470378 8.746863 29 C 6.288425 9.422996 12.287108 6.078128 7.848138 30 C 6.761766 10.313794 13.471492 7.272869 8.805534 31 C 8.186358 11.703977 14.730734 8.498291 10.043462 32 H 2.768740 2.335918 6.067356 3.302529 4.099692 33 H 3.269616 3.890120 7.435276 2.588981 2.072531 34 H 3.396711 2.304286 6.347600 3.352949 2.058642 35 H 4.379220 4.948880 6.933138 2.526415 5.187010 36 H 4.785417 3.902698 5.441941 3.101063 5.164691 37 H 3.825395 4.598876 7.061581 3.844150 5.932442 38 H 5.198066 4.597156 6.383428 0.976490 2.440184 39 H 6.457650 4.490856 4.495906 2.322616 3.852160 40 H 6.933467 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.753999 5.447368 42 H 5.850993 3.417574 6.092149 4.873802 2.130832 43 H 2.446577 6.811831 11.101192 6.171681 6.683350 44 H 7.998436 6.355017 7.067240 4.609481 3.128838 45 H 4.431603 8.686020 12.661360 7.040541 7.963750 46 H 4.900505 7.444301 10.145065 3.985681 6.049726 47 H 6.774614 10.846696 14.521969 8.507383 9.648258 48 H 7.112146 9.903562 12.408726 6.237544 8.161376 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956607 2.253001 0.000000 9 N 7.607158 10.693211 12.691147 0.000000 10 C 3.226056 2.969899 4.486494 10.375137 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577086 2.425098 3.605136 10.424038 1.545775 13 C 4.665943 3.410361 4.382629 11.816229 1.533407 14 C 3.019360 5.376068 7.007818 10.088361 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552972 16 C 5.516723 4.293471 4.650960 12.916629 2.574844 17 C 5.491899 3.694711 4.702150 12.207951 2.546485 18 C 1.376248 5.983499 7.751182 6.861505 4.433050 19 C 6.846421 5.213524 5.193974 14.212595 3.864355 20 C 6.826893 4.719139 5.237676 13.560915 3.841579 21 C 6.050131 2.196917 1.323096 12.277664 3.593240 22 C 2.313746 6.462284 7.934663 7.770161 4.805993 23 C 7.388675 5.366279 5.446560 14.482739 4.329510 24 C 2.452232 6.701646 8.602759 5.392137 5.542890 25 C 6.395495 1.322853 1.352428 11.736255 4.116249 26 C 3.741235 7.872431 9.663716 4.830544 6.827990 27 C 2.827726 6.519276 8.600026 4.831875 5.607075 28 C 4.875226 8.733956 10.593231 3.508965 7.927544 29 C 4.212378 7.531668 9.628815 3.510028 6.899283 30 C 5.068371 8.585667 10.581446 2.591095 7.963274 31 C 6.462915 9.718715 11.720729 1.162525 9.281012 32 H 3.327819 4.960439 6.080939 10.933115 2.142563 33 H 2.960792 2.729209 4.163566 9.448638 2.159093 34 H 4.056027 3.300537 3.916810 11.104301 2.193421 35 H 2.787445 5.284391 7.157588 9.302825 2.826533 36 H 4.057031 5.498807 6.957196 11.052087 2.764092 37 H 3.253387 6.381018 7.967713 10.130475 3.498705 38 H 3.781091 1.923717 4.052786 9.710358 1.932044 39 H 5.263830 3.546750 4.945101 11.505354 2.707553 40 H 7.578885 6.048419 5.746326 15.052517 4.727223 41 H 7.568757 5.297090 5.826764 13.970369 4.711690 42 H 6.400969 3.226019 2.151955 12.884501 4.001870 43 H 3.357589 7.319371 8.675442 7.741400 5.824770 44 H 7.099265 2.102362 2.149127 11.899144 4.950428 45 H 4.104643 8.275069 9.908457 5.631971 7.117410 46 H 2.446322 5.786245 7.946881 5.651978 4.828342 47 H 5.842010 9.678513 11.461805 3.490786 8.905507 48 H 4.841939 7.678356 9.835686 3.492842 7.228817 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869792 2.485424 0.000000 16 C 3.156645 3.097833 1.395018 3.819916 4.485909 17 C 3.567536 3.637310 1.396233 3.625456 4.913841 18 C 3.671717 4.443011 5.903102 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823457 20 C 4.741484 4.802047 2.440923 4.679930 6.166443 21 C 4.894420 2.531226 3.605676 6.109154 5.428919 22 C 3.911198 4.571850 6.186973 4.755164 2.436598 23 C 5.068610 5.084092 2.796205 5.176936 6.524521 24 C 4.936744 5.565980 7.039512 5.325349 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166252 6.698400 8.332609 6.601807 4.727229 27 C 5.216371 5.823860 7.054946 5.366546 4.118812 28 C 7.357297 7.827943 9.436253 7.675435 5.974247 29 C 6.578296 7.091275 8.324546 6.637858 5.503838 30 C 7.539264 8.004391 9.437785 7.695829 6.303773 31 C 8.913466 9.327025 10.736860 9.001222 7.714118 32 H 1.094479 2.814513 2.631266 2.150601 2.107808 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761541 1.089994 2.830886 4.230411 3.119038 35 H 2.164245 4.180701 3.539694 1.090966 2.741551 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163233 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729442 3.778563 3.744707 39 H 3.756994 3.870883 2.129759 3.637640 4.940328 40 H 5.146737 5.084341 3.426256 5.615291 6.464016 41 H 5.625595 5.710284 3.426300 5.386966 7.024527 42 H 5.083812 2.871086 3.914107 6.384890 5.612510 43 H 4.945662 5.448420 7.188406 5.796429 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979344 45 H 6.352980 6.869412 8.599122 6.910982 4.857613 46 H 4.562625 5.229456 6.210421 4.603013 3.710319 47 H 8.297151 8.727931 10.419699 8.651785 6.871305 48 H 7.041770 7.527585 8.575399 6.965511 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811946 0.000000 19 C 1.384556 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736473 4.287131 6.820660 4.493865 4.968108 22 C 6.653917 7.288713 1.372863 8.006425 8.554770 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912106 7.791931 1.469603 9.262371 9.160178 25 C 4.871492 4.318859 7.248281 5.537533 5.044204 26 C 9.122906 9.148629 2.509623 10.487863 10.513874 27 C 8.113208 7.573731 2.480287 9.413058 8.944082 28 C 10.318469 10.142679 3.778293 11.675638 11.520578 29 C 9.433819 8.741759 3.759709 10.716419 10.101453 30 C 10.463302 9.965833 4.270439 11.784948 11.338931 31 C 11.808571 11.183243 5.698989 13.115591 12.546371 32 H 2.737039 3.851301 4.306125 3.966275 4.817532 33 H 4.135217 4.487857 3.620951 5.466217 5.743502 34 H 2.891719 4.126246 4.777529 4.168835 5.120371 35 H 4.553606 3.838187 4.086075 5.572330 4.988973 36 H 3.356490 2.997680 5.341055 4.137364 3.839467 37 H 4.534308 4.626660 4.294592 5.495210 5.570966 38 H 4.016370 2.898824 4.923688 5.070988 4.218225 39 H 3.351364 1.084183 6.602952 3.866715 2.148679 40 H 2.152501 3.865968 8.648323 1.083420 3.410579 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665865 4.780488 7.093593 4.351209 5.340952 43 H 7.572334 8.327946 2.219235 8.914221 9.580807 44 H 5.757947 4.867456 7.953625 6.318819 5.497749 45 H 9.245024 9.539582 2.743360 10.613048 10.879468 46 H 7.351373 6.614965 2.666937 8.605723 7.973193 47 H 11.249335 11.172316 4.654271 12.615563 12.549186 48 H 9.774609 8.825210 4.627522 11.001983 10.151087 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036216 8.844040 0.000000 24 C 7.816075 2.537485 9.796362 0.000000 25 C 2.088504 7.657102 5.589257 7.943970 0.000000 26 C 8.863067 3.026008 11.097044 1.402629 9.064744 27 C 7.977523 3.773728 9.755361 1.402182 7.751246 28 C 9.901527 4.408750 12.200890 2.424060 9.890166 29 C 9.114472 4.955436 10.989113 2.424701 8.696863 30 C 10.019938 5.215675 12.157194 2.801043 9.726734 31 C 11.246935 6.620588 13.427230 4.229613 10.804031 32 H 4.930572 4.211799 4.837606 5.685545 6.023353 33 H 3.203504 3.816100 6.126255 4.646934 3.869983 34 H 2.644976 4.592447 5.110266 6.042207 4.134002 35 H 6.390872 4.862533 5.727417 4.886719 6.512243 36 H 6.128963 5.779470 4.315683 6.388862 6.559180 37 H 6.991045 4.636386 5.931114 5.351718 7.578699 38 H 3.677388 5.656747 5.119682 5.614989 3.141404 39 H 4.677431 7.270708 3.372761 7.413556 4.267023 40 H 5.003102 8.507865 2.161972 9.978239 6.284226 41 H 5.755415 9.427341 2.144303 9.832592 5.512399 42 H 1.081213 6.934018 5.131909 8.204495 3.148262 43 H 7.602782 1.080661 9.815388 2.947047 8.461795 44 H 3.134150 8.477150 6.176378 8.508749 1.081417 45 H 9.016690 2.729470 11.340680 2.164275 9.445131 46 H 7.369727 4.037321 8.850001 2.145964 7.036929 47 H 10.756283 5.069347 13.191310 3.407429 10.805225 48 H 9.440213 5.897360 11.142498 3.408302 8.796259 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788048 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805123 6.137536 8.072390 7.516133 8.388235 33 H 5.724758 4.959190 6.826991 6.196932 7.035112 34 H 7.067286 6.504654 8.287828 7.812256 8.621872 35 H 6.224117 4.673048 7.163228 5.859167 7.011354 36 H 7.682950 6.353556 8.740552 7.592841 8.705906 37 H 6.511188 5.540340 7.606911 6.790585 7.733329 38 H 6.937323 5.272609 7.792685 6.348948 7.540673 39 H 8.799841 7.016073 9.685941 8.091625 9.375337 40 H 11.144920 10.237285 12.381625 11.568069 12.580697 41 H 11.211660 9.485822 12.145388 10.565200 11.855808 42 H 9.183131 8.526825 10.302021 9.719741 10.551003 43 H 2.918824 4.319596 4.254083 5.319526 5.296674 44 H 9.628708 8.166136 10.342552 8.990536 10.053472 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158494 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352623 3.259403 0.000000 34 H 9.983696 2.602147 1.779798 0.000000 35 H 8.252696 3.058808 4.254766 4.738208 0.000000 36 H 9.984351 2.498501 4.713484 4.524663 1.776397 37 H 9.041632 2.475764 4.854598 4.871502 1.774394 38 H 8.708363 4.031755 2.590986 3.460236 3.479937 39 H 10.524011 4.309876 4.524475 4.584991 3.530560 40 H 13.938083 4.492685 6.144221 4.648778 6.444196 41 H 13.000188 5.796707 6.597036 6.121142 5.549543 42 H 11.824292 4.890381 3.588088 2.544640 6.823656 43 H 6.630900 5.145046 4.654735 5.372546 5.919673 44 H 11.033998 6.955120 4.763839 5.186170 7.107923 45 H 4.580172 6.837134 5.914396 7.076237 6.693314 46 H 4.596625 5.569435 4.485320 6.007342 3.808882 47 H 2.673787 8.950449 7.708664 9.122331 8.184985 48 H 2.674430 8.045505 6.697062 8.343779 6.072788 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813902 0.000000 39 H 3.150823 4.694770 2.413518 0.000000 40 H 4.942857 6.142398 6.049009 4.950044 0.000000 41 H 4.508290 6.276446 4.768307 2.500100 4.298667 42 H 6.392827 7.164348 4.507444 5.345871 4.639844 43 H 6.815958 5.598572 6.650153 8.331182 9.347673 44 H 7.242555 8.325091 3.665314 4.650124 7.100202 45 H 7.997208 6.729782 7.455364 9.302940 11.181114 46 H 5.517922 4.921099 4.374354 6.001120 9.482324 47 H 9.728421 8.524064 8.818592 10.742207 13.283604 48 H 7.835728 7.199053 6.444868 8.069126 11.911467 41 42 43 44 45 41 H 0.000000 42 H 6.217775 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775716 4.165363 9.283997 0.000000 45 H 11.649134 9.214125 2.256014 10.091635 0.000000 46 H 8.468142 7.982728 4.790290 7.426790 4.295988 47 H 13.195838 11.109483 4.703402 11.264636 2.453587 48 H 10.510193 10.134565 6.341526 8.971488 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481081 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625380 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339977226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2472 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2626 2175. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000519 -0.000002737 -0.000002002 2 9 0.000000384 -0.000002018 -0.000000296 3 9 -0.000000295 0.000001262 0.000000374 4 8 -0.000000198 0.000001270 0.000000461 5 7 0.000000207 -0.000000906 0.000002639 6 7 0.000000224 -0.000000195 -0.000001202 7 7 -0.000000301 0.000000332 0.000003570 8 7 0.000000026 -0.000000789 0.000004586 9 7 -0.000000313 0.000002071 -0.000000757 10 6 0.000000059 0.000000026 0.000000398 11 6 0.000000180 -0.000000280 -0.000001411 12 6 0.000000193 -0.000001128 0.000001165 13 6 -0.000000026 0.000000399 0.000000146 14 6 -0.000000130 0.000000922 -0.000002427 15 6 0.000000058 -0.000000989 -0.000001366 16 6 0.000000063 -0.000000701 0.000000166 17 6 -0.000000479 0.000001780 0.000000393 18 6 0.000000585 -0.000001036 -0.000001415 19 6 -0.000000124 -0.000000390 -0.000000179 20 6 -0.000000544 0.000002027 0.000000679 21 6 0.000000327 -0.000001702 0.000003463 22 6 0.000000545 -0.000002421 -0.000001985 23 6 0.000000054 0.000001028 0.000000448 24 6 0.000000015 -0.000000411 -0.000001452 25 6 -0.000000216 0.000000271 0.000004731 26 6 0.000000097 -0.000001152 -0.000001733 27 6 -0.000000131 0.000000948 -0.000000716 28 6 0.000000064 -0.000000598 -0.000001314 29 6 -0.000000477 0.000001584 -0.000000713 30 6 -0.000000060 0.000000922 -0.000001134 31 6 -0.000000328 0.000001516 -0.000000827 32 1 0.000000321 -0.000001199 -0.000001711 33 1 0.000000203 -0.000001290 0.000001278 34 1 0.000000374 -0.000002183 0.000000944 35 1 -0.000000278 0.000001795 -0.000002138 36 1 -0.000000228 0.000001370 -0.000002394 37 1 -0.000000007 0.000000612 -0.000003557 38 1 -0.000000339 0.000001390 0.000001651 39 1 -0.000000502 0.000002586 0.000000763 40 1 0.000000317 -0.000001236 -0.000000151 41 1 -0.000000616 0.000003138 0.000000893 42 1 0.000000325 -0.000002584 0.000003376 43 1 0.000000715 -0.000003319 -0.000002017 44 1 -0.000000414 0.000001081 0.000005494 45 1 0.000000556 -0.000002278 -0.000001928 46 1 -0.000000213 0.000001611 -0.000000720 47 1 0.000000330 -0.000001152 -0.000001628 48 1 -0.000000521 0.000002753 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005494 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000055 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= -1.27D-11 DEPred=-1.19D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00163 0.00303 0.00369 0.00562 Eigenvalues --- 0.00566 0.00980 0.01275 0.01515 0.01525 Eigenvalues --- 0.01818 0.01923 0.01962 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02177 0.02191 Eigenvalues --- 0.02197 0.02206 0.02212 0.02235 0.02242 Eigenvalues --- 0.02252 0.02270 0.02278 0.02311 0.02488 Eigenvalues --- 0.02521 0.02597 0.02912 0.03885 0.04378 Eigenvalues --- 0.04887 0.04966 0.05525 0.05622 0.05696 Eigenvalues --- 0.05812 0.05918 0.06495 0.06676 0.06995 Eigenvalues --- 0.07527 0.08190 0.08493 0.09371 0.12384 Eigenvalues --- 0.14667 0.15048 0.15808 0.15972 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16012 0.16017 Eigenvalues --- 0.16028 0.16095 0.16116 0.17016 0.17458 Eigenvalues --- 0.17878 0.18913 0.20345 0.21970 0.22259 Eigenvalues --- 0.22782 0.22985 0.23433 0.23942 0.24222 Eigenvalues --- 0.24295 0.24728 0.24868 0.24984 0.25016 Eigenvalues --- 0.25170 0.25773 0.25876 0.26751 0.27553 Eigenvalues --- 0.28336 0.28985 0.29489 0.30561 0.31126 Eigenvalues --- 0.32733 0.33123 0.33808 0.34449 0.34513 Eigenvalues --- 0.34527 0.34591 0.34846 0.35105 0.35307 Eigenvalues --- 0.35402 0.35425 0.35436 0.35482 0.35545 Eigenvalues --- 0.35583 0.35646 0.35757 0.35998 0.36017 Eigenvalues --- 0.36303 0.41207 0.42028 0.42459 0.42814 Eigenvalues --- 0.43064 0.44635 0.45028 0.45705 0.46350 Eigenvalues --- 0.46762 0.47144 0.47619 0.47695 0.47887 Eigenvalues --- 0.48772 0.49063 0.49901 0.50126 0.52598 Eigenvalues --- 0.53406 0.54263 0.56272 0.57018 0.61420 Eigenvalues --- 0.64204 0.66713 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.01689508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36537 0.63463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 -0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 0.00000 1.92219 A58 2.10730 -0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 -0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 -0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 -0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 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 0.000202 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.167908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704290 2.570920 2 9 0 -3.564819 -1.109976 1.739315 3 9 0 -6.999553 -1.094722 -1.432809 4 8 0 -0.861948 0.278058 -1.256855 5 7 0 -2.124829 2.034348 0.723229 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821420 2.733843 -0.390131 8 7 0 -3.503550 3.733396 0.726715 9 7 0 8.642969 0.946368 -1.673439 10 6 0 -1.552119 -0.212996 -0.137303 11 6 0 -0.886021 -1.565480 0.263594 12 6 0 -1.425654 0.802113 1.021567 13 6 0 -3.028447 -0.454670 -0.474033 14 6 0 -0.803087 -2.517113 -0.931030 15 6 0 0.477277 -1.386081 0.874177 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505741 -0.250990 -1.770247 18 6 0 2.648434 -0.970090 1.060240 19 6 0 -5.297762 -1.109803 0.177565 20 6 0 -4.837588 -0.460827 -2.112652 21 6 0 -3.129634 2.640729 1.372353 22 6 0 2.400714 -1.306951 2.367876 23 6 0 -5.712833 -0.887140 -1.126571 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678045 3.740844 -0.344522 26 6 0 5.121886 -0.592241 1.253815 27 6 0 4.010133 -0.145500 -0.841772 28 6 0 6.330831 -0.203710 0.702308 29 6 0 5.214307 0.244676 -1.404725 30 6 0 6.383946 0.218557 -0.633785 31 6 0 7.629335 0.619732 -1.207262 32 1 0 -1.530004 -2.010456 1.028556 33 1 0 -0.367216 1.031180 1.170257 34 1 0 -1.840317 0.404093 1.947700 35 1 0 -0.145412 -2.104239 -1.697323 36 1 0 -1.793422 -2.677840 -1.364709 37 1 0 -0.405321 -3.484086 -0.612454 38 1 0 -1.056707 1.232898 -1.319144 39 1 0 -2.797721 0.074424 -2.524081 40 1 0 -5.986096 -1.444423 0.944392 41 1 0 -5.196005 -0.299728 -3.123035 42 1 0 -3.543973 2.261831 2.296356 43 1 0 3.083539 -1.339310 3.204853 44 1 0 -2.698145 4.503504 -1.110948 45 1 0 5.101927 -0.923726 2.286720 46 1 0 3.099312 -0.127534 -1.429612 47 1 0 7.236909 -0.227456 1.298215 48 1 0 5.255665 0.571097 -2.438481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064539 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119502 4.804407 7 N 5.922099 4.727465 6.523661 2.775370 1.349415 8 N 7.145113 4.948471 6.340056 4.780374 2.188069 9 N 9.346512 12.841555 15.776960 9.537485 11.084818 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091203 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965665 4.387435 5.650157 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793658 6.066202 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127952 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123665 5.183634 6.606407 25 C 7.063503 5.353429 6.575903 4.015153 2.087647 26 C 4.700494 8.715653 12.425769 6.547301 7.726279 27 C 4.971126 8.060529 11.066325 4.908041 6.696173 28 C 6.074675 9.991025 13.529662 7.470373 8.746858 29 C 6.288426 9.423010 12.287114 6.078146 7.848187 30 C 6.761767 10.313802 13.471495 7.272876 8.805557 31 C 8.186359 11.703986 14.730737 8.498299 10.043488 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269605 3.890121 7.435275 2.588982 2.072531 34 H 3.396705 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933134 2.526415 5.187009 36 H 4.785420 3.902692 5.441939 3.101065 5.164690 37 H 3.825403 4.598873 7.061582 3.844150 5.932442 38 H 5.198057 4.597158 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417575 6.092139 4.873801 2.130833 43 H 2.446576 6.811832 11.101193 6.171676 6.683347 44 H 7.998425 6.355020 7.067238 4.609480 3.128838 45 H 4.431603 8.686013 12.661357 7.040526 7.963712 46 H 4.900507 7.444322 10.145075 3.985715 6.049802 47 H 6.774614 10.846693 14.521966 8.507374 9.648239 48 H 7.112147 9.903581 12.408735 6.237571 8.161446 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693240 12.691185 0.000000 10 C 3.226060 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577095 2.425098 3.605136 10.424060 1.545775 13 C 4.665946 3.410362 4.382626 11.816236 1.533407 14 C 3.019358 5.376068 7.007815 10.088352 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650958 12.916637 2.574844 17 C 5.491901 3.694710 4.702143 12.207956 2.546485 18 C 1.376248 5.983501 7.751189 6.861506 4.433052 19 C 6.846423 5.213525 5.193971 14.212601 3.864356 20 C 6.826895 4.719138 5.237668 13.560919 3.841579 21 C 6.050141 2.196917 1.323096 12.277699 3.593239 22 C 2.313746 6.462278 7.934661 7.770162 4.805991 23 C 7.388677 5.366279 5.446553 14.482744 4.329510 24 C 2.452232 6.701656 8.602773 5.392137 5.542894 25 C 6.395503 1.322853 1.352428 11.736289 4.116249 26 C 3.741236 7.872413 9.663701 4.830544 6.827985 27 C 2.827724 6.519326 8.600083 4.831875 5.607092 28 C 4.875227 8.733947 10.593226 3.508965 7.927542 29 C 4.212376 7.531720 9.628875 3.510028 6.899300 30 C 5.068371 8.585689 10.581475 2.591095 7.963282 31 C 6.462915 9.718742 11.720764 1.162525 9.281021 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960804 2.729208 4.163566 9.448663 2.159093 34 H 4.056037 3.300537 3.916810 11.104324 2.193421 35 H 2.787445 5.284391 7.157585 9.302817 2.826532 36 H 4.057029 5.498808 6.957193 11.052079 2.764092 37 H 3.253381 6.381019 7.967712 10.130457 3.498705 38 H 3.781094 1.923717 4.052785 9.710373 1.932044 39 H 5.263832 3.546748 4.945093 11.505358 2.707553 40 H 7.578887 6.048421 5.746323 15.052524 4.727222 41 H 7.568759 5.297088 5.826754 13.970371 4.711690 42 H 6.400981 3.226019 2.151955 12.884536 4.001869 43 H 3.357589 7.319365 8.675439 7.741403 5.824767 44 H 7.099272 2.102362 2.149127 11.899180 4.950428 45 H 4.104647 8.275027 9.908412 5.631970 7.117398 46 H 2.446318 5.786328 7.946968 5.651978 4.828372 47 H 5.842011 9.678488 11.461781 3.490787 8.905500 48 H 4.841937 7.678433 9.835773 3.492843 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671717 4.443016 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698391 8.332606 6.601817 4.727230 27 C 5.216369 5.823898 7.054958 5.366526 4.118810 28 C 7.357298 7.827941 9.436251 7.675441 5.974247 29 C 6.578295 7.091312 8.324559 6.637838 5.503837 30 C 7.539264 8.004410 9.437791 7.695822 6.303773 31 C 8.913466 9.327045 10.736866 9.001214 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170735 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612514 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352985 6.869385 8.599114 6.911005 4.857617 46 H 4.562622 5.229516 6.210441 4.602976 3.710317 47 H 8.297153 8.727917 10.419694 8.651797 6.871306 48 H 7.041767 7.527637 8.575416 6.965481 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287124 6.820667 4.493861 4.968100 22 C 6.653918 7.288712 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791933 1.469603 9.262374 9.160180 25 C 4.871492 4.318855 7.248285 5.537532 5.044199 26 C 9.122904 9.148626 2.509623 10.487862 10.513872 27 C 8.113220 7.573741 2.480287 9.413067 8.944090 28 C 10.318469 10.142677 3.778293 11.675638 11.520577 29 C 9.433831 8.741769 3.759709 10.716429 10.101460 30 C 10.463308 9.965837 4.270439 11.784953 11.338934 31 C 11.808578 11.183248 5.698989 13.115597 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620958 5.466217 5.743501 34 H 2.891718 4.126245 4.777537 4.168834 5.120369 35 H 4.553602 3.838184 4.086077 5.572326 4.988970 36 H 3.356485 2.997682 5.341055 4.137360 3.839468 37 H 4.534307 4.626661 4.294590 5.495209 5.570968 38 H 4.016371 2.898825 4.923687 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665861 4.780480 7.093603 4.351203 5.340942 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757949 4.867453 7.953628 6.318820 5.497746 45 H 9.245017 9.539575 2.743361 10.613043 10.879463 46 H 7.351392 6.614982 2.666938 8.605737 7.973206 47 H 11.249332 11.172311 4.654271 12.615560 12.549182 48 H 9.774625 8.825224 4.627522 11.001997 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036209 8.844040 0.000000 24 C 7.816090 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943982 0.000000 26 C 8.863054 3.026007 11.097042 1.402629 9.064725 27 C 7.977575 3.773730 9.755368 1.402182 7.751301 28 C 9.901524 4.408750 12.200889 2.424060 9.890157 29 C 9.114526 4.955438 10.989120 2.424701 8.696922 30 C 10.019965 5.215676 12.157197 2.801043 9.726760 31 C 11.246967 6.620589 13.427234 4.229613 10.804062 32 H 4.930571 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646947 3.869983 34 H 2.644977 4.592447 5.110264 6.042219 4.134003 35 H 6.390870 4.862537 5.727413 4.886718 6.512242 36 H 6.128960 5.779472 4.315681 6.388860 6.559180 37 H 6.991044 4.636390 5.931115 5.351712 7.578699 38 H 3.677387 5.656740 5.119683 5.614993 3.141404 39 H 4.677424 7.270706 3.372761 7.413557 4.267017 40 H 5.003099 8.507866 2.161972 9.978242 6.284226 41 H 5.755406 9.427340 2.144303 9.832593 5.512393 42 H 1.081213 6.934020 5.131900 8.204511 3.148262 43 H 7.602781 1.080661 9.815388 2.947048 8.461790 44 H 3.134150 8.477144 6.176376 8.508760 1.081417 45 H 9.016651 2.729469 11.340676 2.164275 9.445084 46 H 7.369807 4.037323 8.850013 2.145964 7.037018 47 H 10.756263 5.069346 13.191307 3.407429 10.805198 48 H 9.440290 5.897362 11.142509 3.408302 8.796346 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388234 33 H 5.724747 4.959237 6.826988 6.196977 7.035134 34 H 7.067280 6.504689 8.287828 7.812291 8.621890 35 H 6.224129 4.673027 7.163236 5.859147 7.011348 36 H 7.682960 6.353539 8.740558 7.592823 8.705900 37 H 6.511202 5.540305 7.606918 6.790551 7.733315 38 H 6.937310 5.272640 7.792677 6.348978 7.540684 39 H 8.799837 7.016082 9.685938 8.091634 9.375340 40 H 11.144920 10.237294 12.381626 11.568079 12.580703 41 H 11.211657 9.485828 12.145386 10.565205 11.855810 42 H 9.183123 8.526876 10.302021 9.719794 10.551032 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628687 8.166192 10.342541 8.990596 10.053498 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352648 3.259403 0.000000 34 H 9.983717 2.602147 1.779798 0.000000 35 H 8.252689 3.058808 4.254770 4.738209 0.000000 36 H 9.984344 2.498500 4.713485 4.524661 1.776397 37 H 9.041617 2.475764 4.854600 4.871503 1.774394 38 H 8.708376 4.031755 2.590985 3.460236 3.479937 39 H 10.524014 4.309879 4.524475 4.584990 3.530558 40 H 13.938089 4.492687 6.144220 4.648776 6.444192 41 H 13.000190 5.796711 6.597035 6.121140 5.549541 42 H 11.824325 4.890381 3.588089 2.544640 6.823655 43 H 6.630903 5.145045 4.654731 5.372546 5.919677 44 H 11.034030 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914362 7.076213 6.693338 46 H 4.596625 5.569430 4.485394 6.007396 3.808840 47 H 2.673788 8.950451 7.708649 9.122320 8.185000 48 H 2.674431 8.045500 6.697123 8.343826 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694772 2.413518 0.000000 40 H 4.942851 6.142397 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345864 4.639838 43 H 6.815960 5.598575 6.650146 8.331180 9.347674 44 H 7.242556 8.325091 3.665314 4.650120 7.100203 45 H 7.997230 6.729817 7.455337 9.302932 11.181110 46 H 5.517890 4.921041 4.374411 6.001137 9.482338 47 H 9.728433 8.524082 8.818575 10.742201 13.283602 48 H 7.835700 7.199003 6.444915 8.069141 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472524 7.597203 0.000000 44 H 5.775711 4.165362 9.283991 0.000000 45 H 11.649130 9.214090 2.256007 10.091585 0.000000 46 H 8.468153 7.982803 4.790294 7.426881 4.295988 47 H 13.195833 11.109467 4.703400 11.264606 2.453586 48 H 10.510202 10.134638 6.341531 8.971580 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336410290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1274 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000604 -0.000002742 -0.000001853 2 9 0.000000393 -0.000001999 -0.000000364 3 9 -0.000000280 0.000001264 0.000000389 4 8 -0.000000263 0.000001306 0.000000568 5 7 0.000000140 -0.000000876 0.000002663 6 7 0.000000083 -0.000000226 -0.000001313 7 7 -0.000000214 0.000000344 0.000003430 8 7 0.000000030 -0.000000871 0.000004768 9 7 -0.000000370 0.000002067 -0.000000721 10 6 -0.000000029 0.000000079 0.000000180 11 6 0.000000101 -0.000000343 -0.000001378 12 6 0.000000185 -0.000001150 0.000001250 13 6 -0.000000104 0.000000372 0.000000253 14 6 -0.000000117 0.000000940 -0.000002418 15 6 0.000000257 -0.000000920 -0.000001524 16 6 0.000000173 -0.000000651 0.000000001 17 6 -0.000000361 0.000001746 0.000000564 18 6 0.000000237 -0.000001067 -0.000001481 19 6 0.000000072 -0.000000395 0.000000033 20 6 -0.000000411 0.000002074 0.000000607 21 6 0.000000199 -0.000001613 0.000003577 22 6 0.000000538 -0.000002469 -0.000001824 23 6 -0.000000203 0.000000988 0.000000345 24 6 0.000000101 -0.000000422 -0.000001340 25 6 -0.000000192 0.000000236 0.000004657 26 6 0.000000346 -0.000001180 -0.000001619 27 6 -0.000000155 0.000001036 -0.000000943 28 6 0.000000163 -0.000000544 -0.000001524 29 6 -0.000000254 0.000001663 -0.000000709 30 6 -0.000000128 0.000000866 -0.000000999 31 6 -0.000000359 0.000001497 -0.000000816 32 1 0.000000289 -0.000001172 -0.000001732 33 1 0.000000212 -0.000001285 0.000001271 34 1 0.000000393 -0.000002167 0.000000924 35 1 -0.000000277 0.000001789 -0.000002130 36 1 -0.000000195 0.000001373 -0.000002386 37 1 -0.000000007 0.000000617 -0.000003540 38 1 -0.000000322 0.000001331 0.000001633 39 1 -0.000000533 0.000002575 0.000000763 40 1 0.000000248 -0.000001235 -0.000000180 41 1 -0.000000647 0.000003131 0.000000870 42 1 0.000000394 -0.000002600 0.000003279 43 1 0.000000722 -0.000003337 -0.000001985 44 1 -0.000000389 0.000001065 0.000005480 45 1 0.000000510 -0.000002299 -0.000001959 46 1 -0.000000301 0.000001613 -0.000000692 47 1 0.000000263 -0.000001169 -0.000001679 48 1 -0.000000541 0.000002761 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000015 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= 1.41D-11 DEPred=-2.17D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00213 0.00293 0.00363 0.00534 Eigenvalues --- 0.00565 0.00978 0.01250 0.01506 0.01527 Eigenvalues --- 0.01819 0.01921 0.01962 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02191 Eigenvalues --- 0.02197 0.02207 0.02212 0.02232 0.02242 Eigenvalues --- 0.02253 0.02270 0.02278 0.02311 0.02486 Eigenvalues --- 0.02521 0.02598 0.02912 0.03875 0.04422 Eigenvalues --- 0.04868 0.04953 0.05519 0.05619 0.05696 Eigenvalues --- 0.05819 0.05915 0.06479 0.06674 0.06987 Eigenvalues --- 0.07556 0.08181 0.08493 0.09365 0.12284 Eigenvalues --- 0.14674 0.14844 0.15802 0.15970 0.15989 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16017 Eigenvalues --- 0.16026 0.16094 0.16116 0.17008 0.17437 Eigenvalues --- 0.17845 0.18913 0.20380 0.21971 0.22262 Eigenvalues --- 0.22781 0.22985 0.23425 0.23873 0.24236 Eigenvalues --- 0.24291 0.24717 0.24868 0.24982 0.25012 Eigenvalues --- 0.25161 0.25762 0.25877 0.26718 0.27538 Eigenvalues --- 0.28324 0.28962 0.29467 0.30485 0.31134 Eigenvalues --- 0.32745 0.33118 0.33801 0.34448 0.34512 Eigenvalues --- 0.34530 0.34592 0.34848 0.35102 0.35311 Eigenvalues --- 0.35402 0.35423 0.35427 0.35477 0.35540 Eigenvalues --- 0.35587 0.35647 0.35801 0.35976 0.36023 Eigenvalues --- 0.36323 0.41217 0.41965 0.42456 0.42806 Eigenvalues --- 0.42972 0.44651 0.45039 0.45692 0.46354 Eigenvalues --- 0.46761 0.47155 0.47601 0.47699 0.47858 Eigenvalues --- 0.48774 0.49092 0.49932 0.50095 0.52607 Eigenvalues --- 0.53396 0.54266 0.56142 0.57013 0.61433 Eigenvalues --- 0.64219 0.66622 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.60531318D-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: 0.73107 0.26893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -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 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.802170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704282 2.570923 2 9 0 -3.564820 -1.109976 1.739315 3 9 0 -6.999551 -1.094728 -1.432813 4 8 0 -0.861947 0.278059 -1.256853 5 7 0 -2.124833 2.034349 0.723229 6 7 0 1.547883 -1.024379 0.235684 7 7 0 -1.821422 2.733844 -0.390131 8 7 0 -3.503556 3.733395 0.726711 9 7 0 8.642970 0.946361 -1.673443 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886021 -1.565478 0.263597 12 6 0 -1.425656 0.802116 1.021568 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517112 -0.931026 15 6 0 0.477277 -1.386077 0.874180 16 6 0 -3.962272 -0.887625 0.467560 17 6 0 -3.505739 -0.250991 -1.770247 18 6 0 2.648435 -0.970088 1.060241 19 6 0 -5.297761 -1.109805 0.177563 20 6 0 -4.837586 -0.460830 -2.112654 21 6 0 -3.129640 2.640729 1.372351 22 6 0 2.400715 -1.306945 2.367878 23 6 0 -5.712831 -0.887143 -1.126574 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678049 3.740844 -0.344525 26 6 0 5.121890 -0.592255 1.253811 27 6 0 4.010132 -0.145489 -0.841769 28 6 0 6.330834 -0.203726 0.702302 29 6 0 5.214306 0.244686 -1.404722 30 6 0 6.383947 0.218554 -0.633787 31 6 0 7.629337 0.619728 -1.207265 32 1 0 -1.530003 -2.010453 1.028559 33 1 0 -0.367219 1.031184 1.170260 34 1 0 -1.840321 0.404096 1.947701 35 1 0 -0.145412 -2.104237 -1.697320 36 1 0 -1.793421 -2.677840 -1.364704 37 1 0 -0.405319 -3.484084 -0.612449 38 1 0 -1.056707 1.232900 -1.319142 39 1 0 -2.797719 0.074423 -2.524081 40 1 0 -5.986096 -1.444427 0.944389 41 1 0 -5.196001 -0.299731 -3.123038 42 1 0 -3.543980 2.261831 2.296353 43 1 0 3.083540 -1.339300 3.204856 44 1 0 -2.698148 4.503504 -1.110950 45 1 0 5.101933 -0.923750 2.286712 46 1 0 3.099308 -0.127512 -1.429605 47 1 0 7.236915 -0.227482 1.298205 48 1 0 5.255661 0.571117 -2.438476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064538 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329912 8.709044 3.119501 4.804410 7 N 5.922097 4.727466 6.523663 2.775370 1.349415 8 N 7.145112 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841557 15.776959 9.537485 11.084824 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793657 6.066201 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123664 5.183634 6.606412 25 C 7.063501 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715658 12.425770 6.547303 7.726290 27 C 4.971126 8.060529 11.066323 4.908038 6.696171 28 C 6.074675 9.991029 13.529663 7.470375 8.746869 29 C 6.288425 9.423011 12.287112 6.078143 7.848186 30 C 6.761767 10.313805 13.471495 7.272876 8.805563 31 C 8.186358 11.703989 14.730736 8.498299 10.043494 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933131 2.526415 5.187009 36 H 4.785421 3.902689 5.441937 3.101067 5.164690 37 H 3.825405 4.598873 7.061581 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417574 6.092137 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683347 44 H 7.998423 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686019 12.661359 7.040529 7.963728 46 H 4.900507 7.444320 10.145072 3.985709 6.049792 47 H 6.774614 10.846698 14.521968 8.507377 9.648254 48 H 7.112147 9.903580 12.408732 6.237567 8.161441 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693245 12.691193 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424065 1.545775 13 C 4.665946 3.410362 4.382625 11.816237 1.533407 14 C 3.019356 5.376069 7.007815 10.088350 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516726 4.293474 4.650958 12.916638 2.574844 17 C 5.491901 3.694711 4.702142 12.207955 2.546485 18 C 1.376248 5.983503 7.751192 6.861505 4.433052 19 C 6.846424 5.213526 5.193970 14.212601 3.864356 20 C 6.826894 4.719139 5.237667 13.560917 3.841579 21 C 6.050144 2.196917 1.323096 12.277707 3.593239 22 C 2.313746 6.462277 7.934663 7.770162 4.805991 23 C 7.388676 5.366280 5.446552 14.482743 4.329510 24 C 2.452232 6.701659 8.602779 5.392137 5.542895 25 C 6.395505 1.322852 1.352428 11.736296 4.116249 26 C 3.741236 7.872424 9.663716 4.830544 6.827989 27 C 2.827724 6.519321 8.600080 4.831874 5.607091 28 C 4.875227 8.733957 10.593240 3.508965 7.927545 29 C 4.212377 7.531717 9.628874 3.510028 6.899299 30 C 5.068370 8.585693 10.581483 2.591095 7.963283 31 C 6.462915 9.718746 11.720771 1.162525 9.281022 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448669 2.159093 34 H 4.056041 3.300537 3.916810 11.104329 2.193421 35 H 2.787444 5.284391 7.157584 9.302816 2.826532 36 H 4.057029 5.498810 6.957192 11.052077 2.764092 37 H 3.253379 6.381019 7.967711 10.130454 3.498705 38 H 3.781095 1.923717 4.052784 9.710375 1.932044 39 H 5.263831 3.546748 4.945091 11.505356 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568757 5.297089 5.826753 13.970369 4.711690 42 H 6.400985 3.226019 2.151955 12.884545 4.001868 43 H 3.357589 7.319364 8.675441 7.741402 5.824767 44 H 7.099274 2.102362 2.149127 11.899186 4.950428 45 H 4.104646 8.275042 9.908433 5.631971 7.117402 46 H 2.446320 5.786316 7.946956 5.651977 4.828368 47 H 5.842011 9.678502 11.461801 3.490787 8.905505 48 H 4.841937 7.678425 9.835766 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443019 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531227 3.605672 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565995 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698401 8.332608 6.601812 4.727230 27 C 5.216370 5.823897 7.054957 5.366528 4.118811 28 C 7.357298 7.827950 9.436254 7.675437 5.974247 29 C 6.578295 7.091312 8.324557 6.637840 5.503837 30 C 7.539263 8.004414 9.437791 7.695820 6.303773 31 C 8.913465 9.327050 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352983 6.869397 8.599117 6.910997 4.857616 46 H 4.562623 5.229509 6.210438 4.602982 3.710318 47 H 8.297152 8.727929 10.419698 8.651791 6.871306 48 H 7.041767 7.527634 8.575414 6.965484 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287123 6.820672 4.493860 4.968099 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318855 7.248288 5.537533 5.044199 26 C 9.122907 9.148626 2.509623 10.487865 10.513872 27 C 8.113220 7.573738 2.480287 9.413066 8.944087 28 C 10.318472 10.142677 3.778293 11.675640 11.520577 29 C 9.433830 8.741767 3.759709 10.716428 10.101457 30 C 10.463309 9.965836 4.270439 11.784954 11.338933 31 C 11.808579 11.183247 5.698989 13.115597 12.546373 32 H 2.737041 3.851306 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620962 5.466217 5.743501 34 H 2.891718 4.126245 4.777541 4.168834 5.120369 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356483 2.997681 5.341054 4.137357 3.839467 37 H 4.534306 4.626661 4.294588 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665860 4.780479 7.093608 4.351201 5.340940 43 H 7.572335 8.327945 2.219235 8.914224 9.580807 44 H 5.757949 4.867453 7.953630 6.318821 5.497746 45 H 9.245021 9.539577 2.743361 10.613047 10.879464 46 H 7.351389 6.614978 2.666938 8.605735 7.973201 47 H 11.249336 11.172312 4.654271 12.615564 12.549183 48 H 9.774624 8.825221 4.627522 11.001995 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036208 8.844041 0.000000 24 C 7.816096 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943986 0.000000 26 C 8.863068 3.026007 11.097043 1.402629 9.064738 27 C 7.977573 3.773730 9.755366 1.402182 7.751296 28 C 9.901538 4.408750 12.200890 2.424060 9.890170 29 C 9.114526 4.955438 10.989118 2.424701 8.696919 30 C 10.019973 5.215676 12.157197 2.801043 9.726766 31 C 11.246974 6.620589 13.427234 4.229613 10.804068 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816097 6.126254 4.646953 3.869983 34 H 2.644977 4.592450 5.110264 6.042224 4.134003 35 H 6.390869 4.862538 5.727410 4.886717 6.512241 36 H 6.128959 5.779472 4.315678 6.388859 6.559180 37 H 6.991044 4.636390 5.931114 5.351708 7.578699 38 H 3.677386 5.656739 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267017 40 H 5.003099 8.507868 2.161972 9.978244 6.284227 41 H 5.755404 9.427340 2.144303 9.832591 5.512393 42 H 1.081213 6.934024 5.131898 8.204518 3.148262 43 H 7.602783 1.080661 9.815389 2.947048 8.461789 44 H 3.134150 8.477144 6.176377 8.508763 1.081417 45 H 9.016671 2.729469 11.340678 2.164275 9.445102 46 H 7.369797 4.037323 8.850009 2.145964 7.037005 47 H 10.756282 5.069346 13.191309 3.407429 10.805216 48 H 9.440284 5.897361 11.142506 3.408302 8.796338 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724758 4.959236 6.826998 6.196978 7.035140 34 H 7.067289 6.504689 8.287837 7.812292 8.621896 35 H 6.224125 4.673030 7.163232 5.859149 7.011347 36 H 7.682956 6.353541 8.740554 7.592825 8.705899 37 H 6.511193 5.540308 7.606910 6.790553 7.733312 38 H 6.937315 5.272637 7.792682 6.348976 7.540686 39 H 8.799837 7.016079 9.685938 8.091631 9.375338 40 H 11.144923 10.237293 12.381628 11.568078 12.580704 41 H 11.211657 9.485824 12.145385 10.565202 11.855808 42 H 9.183137 8.526876 10.302035 9.719795 10.551040 43 H 2.918822 4.319598 4.254083 5.319528 5.296676 44 H 9.628699 8.166187 10.342554 8.990593 10.053504 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352654 3.259402 0.000000 34 H 9.983723 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524661 1.776397 37 H 9.041613 2.475765 4.854600 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309880 4.524475 4.584989 3.530556 40 H 13.938090 4.492687 6.144220 4.648776 6.444189 41 H 13.000187 5.796712 6.597035 6.121140 5.549538 42 H 11.824333 4.890380 3.588090 2.544640 6.823654 43 H 6.630902 5.145046 4.654730 5.372548 5.919678 44 H 11.034035 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837137 5.914377 7.076227 6.693331 46 H 4.596625 5.569431 4.485386 6.007391 3.808848 47 H 2.673788 8.950450 7.708662 9.122332 8.184994 48 H 2.674431 8.045500 6.697120 8.343824 6.072760 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694772 2.413518 0.000000 40 H 4.942848 6.142396 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598576 6.650144 8.331178 9.347677 44 H 7.242557 8.325090 3.665314 4.650120 7.100204 45 H 7.997222 6.729804 7.455345 9.302933 11.181114 46 H 5.517897 4.921050 4.374401 6.001132 9.482336 47 H 9.728428 8.524071 8.818582 10.742202 13.283605 48 H 7.835704 7.199008 6.444909 8.069136 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775711 4.165362 9.283989 0.000000 45 H 11.649130 9.214110 2.256009 10.091603 0.000000 46 H 8.468148 7.982795 4.790293 7.426867 4.295988 47 H 13.195833 11.109486 4.703401 11.264624 2.453586 48 H 10.510197 10.134634 6.341529 8.971570 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335743252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1274 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2417 908. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000002767 -0.000001810 2 9 0.000000380 -0.000001991 -0.000000400 3 9 -0.000000344 0.000001259 0.000000382 4 8 -0.000000280 0.000001301 0.000000588 5 7 0.000000058 -0.000000842 0.000002743 6 7 0.000000043 -0.000000226 -0.000001317 7 7 -0.000000190 0.000000356 0.000003359 8 7 0.000000043 -0.000000926 0.000004817 9 7 -0.000000542 0.000002009 -0.000000638 10 6 -0.000000101 0.000000038 0.000000166 11 6 0.000000026 -0.000000306 -0.000001382 12 6 0.000000192 -0.000001182 0.000001260 13 6 -0.000000192 0.000000362 0.000000198 14 6 -0.000000109 0.000000944 -0.000002436 15 6 0.000000412 -0.000000900 -0.000001587 16 6 0.000000274 -0.000000616 -0.000000064 17 6 -0.000000247 0.000001734 0.000000725 18 6 0.000000014 -0.000001092 -0.000001554 19 6 0.000000132 -0.000000405 0.000000129 20 6 -0.000000366 0.000002098 0.000000554 21 6 0.000000197 -0.000001633 0.000003622 22 6 0.000000565 -0.000002487 -0.000001732 23 6 -0.000000247 0.000000980 0.000000333 24 6 0.000000128 -0.000000432 -0.000001271 25 6 -0.000000178 0.000000254 0.000004628 26 6 0.000000458 -0.000001155 -0.000001571 27 6 -0.000000212 0.000001034 -0.000001050 28 6 0.000000129 -0.000000553 -0.000001416 29 6 -0.000000299 0.000001651 -0.000000793 30 6 -0.000000313 0.000000795 -0.000000861 31 6 0.000000127 0.000001657 -0.000001050 32 1 0.000000302 -0.000001171 -0.000001732 33 1 0.000000216 -0.000001274 0.000001275 34 1 0.000000408 -0.000002154 0.000000899 35 1 -0.000000285 0.000001782 -0.000002113 36 1 -0.000000180 0.000001376 -0.000002380 37 1 -0.000000006 0.000000610 -0.000003536 38 1 -0.000000306 0.000001339 0.000001623 39 1 -0.000000552 0.000002570 0.000000763 40 1 0.000000222 -0.000001240 -0.000000186 41 1 -0.000000670 0.000003134 0.000000847 42 1 0.000000419 -0.000002580 0.000003231 43 1 0.000000730 -0.000003337 -0.000001971 44 1 -0.000000384 0.000001065 0.000005470 45 1 0.000000488 -0.000002273 -0.000001955 46 1 -0.000000319 0.000001580 -0.000000693 47 1 0.000000269 -0.000001135 -0.000001683 48 1 -0.000000524 0.000002746 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001491 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 0.000000045 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= 1.14D-11 DEPred=-1.80D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00178 0.00305 0.00366 0.00556 Eigenvalues --- 0.00565 0.00979 0.01265 0.01516 0.01528 Eigenvalues --- 0.01818 0.01925 0.01962 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02166 0.02177 0.02191 Eigenvalues --- 0.02197 0.02206 0.02212 0.02237 0.02242 Eigenvalues --- 0.02253 0.02271 0.02278 0.02312 0.02485 Eigenvalues --- 0.02521 0.02604 0.02913 0.03879 0.04350 Eigenvalues --- 0.04879 0.04963 0.05524 0.05621 0.05695 Eigenvalues --- 0.05810 0.05917 0.06473 0.06676 0.06973 Eigenvalues --- 0.07547 0.08193 0.08491 0.09370 0.12347 Eigenvalues --- 0.14677 0.14889 0.15813 0.15971 0.15997 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16017 Eigenvalues --- 0.16029 0.16095 0.16115 0.17018 0.17412 Eigenvalues --- 0.17899 0.18916 0.20284 0.21973 0.22269 Eigenvalues --- 0.22782 0.23009 0.23438 0.23946 0.24249 Eigenvalues --- 0.24296 0.24725 0.24891 0.24984 0.25016 Eigenvalues --- 0.25168 0.25759 0.25875 0.26700 0.27505 Eigenvalues --- 0.28337 0.28944 0.29463 0.30504 0.31123 Eigenvalues --- 0.32744 0.33116 0.33789 0.34449 0.34512 Eigenvalues --- 0.34525 0.34589 0.34847 0.35103 0.35310 Eigenvalues --- 0.35402 0.35425 0.35435 0.35474 0.35540 Eigenvalues --- 0.35587 0.35646 0.35813 0.35981 0.36025 Eigenvalues --- 0.36322 0.41229 0.42010 0.42442 0.42802 Eigenvalues --- 0.42975 0.44637 0.45096 0.45698 0.46386 Eigenvalues --- 0.46762 0.47138 0.47618 0.47698 0.47885 Eigenvalues --- 0.48777 0.49089 0.49870 0.50073 0.52623 Eigenvalues --- 0.53425 0.54256 0.56223 0.57003 0.61431 Eigenvalues --- 0.64196 0.66608 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.94563547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27106 0.72894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 0.00000 -0.00000 0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 -0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 -0.00000 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-3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D89 -3.05330 -0.00000 -0.00001 -0.00000 -0.00001 -3.05331 D90 0.08880 -0.00000 -0.00001 -0.00000 -0.00001 0.08879 D91 0.09219 -0.00000 -0.00001 -0.00000 -0.00001 0.09218 D92 -3.04889 -0.00000 -0.00001 -0.00000 -0.00001 -3.04890 D93 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 -0.00000 0.00000 -0.00000 0.01130 D103 0.00404 0.00000 -0.00000 0.00000 -0.00000 0.00404 D104 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.562681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704291 2.570920 2 9 0 -3.564819 -1.109975 1.739315 3 9 0 -6.999553 -1.094722 -1.432809 4 8 0 -0.861947 0.278057 -1.256855 5 7 0 -2.124829 2.034348 0.723228 6 7 0 1.547881 -1.024381 0.235682 7 7 0 -1.821419 2.733842 -0.390132 8 7 0 -3.503548 3.733397 0.726713 9 7 0 8.642968 0.946370 -1.673439 10 6 0 -1.552119 -0.212997 -0.137303 11 6 0 -0.886022 -1.565481 0.263595 12 6 0 -1.425654 0.802113 1.021567 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803087 -2.517114 -0.931029 15 6 0 0.477277 -1.386082 0.874178 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505740 -0.250991 -1.770247 18 6 0 2.648434 -0.970091 1.060240 19 6 0 -5.297762 -1.109802 0.177565 20 6 0 -4.837588 -0.460828 -2.112653 21 6 0 -3.129633 2.640730 1.372353 22 6 0 2.400714 -1.306952 2.367876 23 6 0 -5.712833 -0.887140 -1.126571 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678044 3.740844 -0.344524 26 6 0 5.121887 -0.592245 1.253814 27 6 0 4.010132 -0.145497 -0.841771 28 6 0 6.330831 -0.203713 0.702307 29 6 0 5.214306 0.244680 -1.404723 30 6 0 6.383945 0.218558 -0.633785 31 6 0 7.629334 0.619734 -1.207262 32 1 0 -1.530004 -2.010456 1.028557 33 1 0 -0.367216 1.031180 1.170256 34 1 0 -1.840317 0.404094 1.947700 35 1 0 -0.145412 -2.104240 -1.697322 36 1 0 -1.793422 -2.677841 -1.364707 37 1 0 -0.405322 -3.484087 -0.612452 38 1 0 -1.056707 1.232897 -1.319145 39 1 0 -2.797721 0.074422 -2.524081 40 1 0 -5.986096 -1.444422 0.944392 41 1 0 -5.196004 -0.299729 -3.123036 42 1 0 -3.543972 2.261833 2.296356 43 1 0 3.083539 -1.339311 3.204853 44 1 0 -2.698144 4.503504 -1.110950 45 1 0 5.101928 -0.923733 2.286718 46 1 0 3.099310 -0.127527 -1.429610 47 1 0 7.236910 -0.227462 1.298213 48 1 0 5.255662 0.571105 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064540 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804406 7 N 5.922100 4.727465 6.523661 2.775370 1.349415 8 N 7.145114 4.948471 6.340057 4.780374 2.188069 9 N 9.346512 12.841554 15.776959 9.537484 11.084816 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662122 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091203 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965665 4.387434 5.650156 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946310 3.793658 6.066204 4.199686 1.341154 22 C 1.711045 6.001790 10.141759 5.127952 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123664 5.183634 6.606406 25 C 7.063504 5.353429 6.575904 4.015153 2.087647 26 C 4.700494 8.715654 12.425769 6.547302 7.726280 27 C 4.971126 8.060528 11.066324 4.908039 6.696170 28 C 6.074675 9.991025 13.529662 7.470373 8.746858 29 C 6.288426 9.423009 12.287113 6.078144 7.848183 30 C 6.761767 10.313802 13.471495 7.272875 8.805555 31 C 8.186359 11.703986 14.730736 8.498298 10.043486 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269606 3.890121 7.435275 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379224 4.948877 6.933134 2.526415 5.187009 36 H 4.785420 3.902692 5.441939 3.101065 5.164690 37 H 3.825403 4.598873 7.061582 3.844149 5.932442 38 H 5.198058 4.597157 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417575 6.092141 4.873801 2.130833 43 H 2.446577 6.811833 11.101193 6.171676 6.683348 44 H 7.998426 6.355020 7.067238 4.609480 3.128838 45 H 4.431603 8.686014 12.661357 7.040527 7.963715 46 H 4.900507 7.444321 10.145074 3.985712 6.049797 47 H 6.774614 10.846693 14.521966 8.507374 9.648240 48 H 7.112147 9.903580 12.408734 6.237568 8.161441 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956615 2.253000 0.000000 9 N 7.607158 10.693237 12.691182 0.000000 10 C 3.226060 2.969900 4.486493 10.375145 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577095 2.425098 3.605136 10.424059 1.545775 13 C 4.665946 3.410362 4.382626 11.816235 1.533407 14 C 3.019358 5.376068 7.007816 10.088352 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650959 12.916636 2.574844 17 C 5.491901 3.694710 4.702144 12.207955 2.546485 18 C 1.376248 5.983501 7.751188 6.861506 4.433051 19 C 6.846423 5.213525 5.193972 14.212600 3.864356 20 C 6.826894 4.719138 5.237669 13.560918 3.841579 21 C 6.050140 2.196917 1.323096 12.277696 3.593239 22 C 2.313746 6.462278 7.934661 7.770162 4.805991 23 C 7.388676 5.366279 5.446554 14.482743 4.329510 24 C 2.452232 6.701655 8.602772 5.392137 5.542894 25 C 6.395502 1.322852 1.352428 11.736286 4.116249 26 C 3.741236 7.872415 9.663702 4.830544 6.827986 27 C 2.827724 6.519322 8.600078 4.831875 5.607091 28 C 4.875227 8.733947 10.593226 3.508965 7.927542 29 C 4.212376 7.531716 9.628870 3.510028 6.899299 30 C 5.068371 8.585687 10.581473 2.591095 7.963281 31 C 6.462915 9.718739 11.720760 1.162525 9.281020 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960803 2.729208 4.163566 9.448662 2.159093 34 H 4.056037 3.300537 3.916810 11.104322 2.193421 35 H 2.787445 5.284391 7.157585 9.302818 2.826532 36 H 4.057029 5.498808 6.957193 11.052079 2.764092 37 H 3.253381 6.381019 7.967712 10.130459 3.498705 38 H 3.781094 1.923717 4.052785 9.710371 1.932044 39 H 5.263831 3.546748 4.945094 11.505357 2.707553 40 H 7.578887 6.048420 5.746324 15.052523 4.727222 41 H 7.568758 5.297088 5.826755 13.970370 4.711690 42 H 6.400980 3.226019 2.151955 12.884534 4.001869 43 H 3.357589 7.319366 8.675440 7.741403 5.824768 44 H 7.099271 2.102362 2.149127 11.899176 4.950428 45 H 4.104647 8.275030 9.908415 5.631970 7.117399 46 H 2.446319 5.786322 7.946962 5.651978 4.828370 47 H 5.842011 9.678489 11.461782 3.490787 8.905501 48 H 4.841937 7.678427 9.835766 3.492843 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396232 3.625456 4.913841 18 C 3.671717 4.443016 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741485 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698392 8.332606 6.601816 4.727230 27 C 5.216369 5.823895 7.054957 5.366527 4.118810 28 C 7.357298 7.827941 9.436251 7.675441 5.974247 29 C 6.578295 7.091310 8.324557 6.637840 5.503837 30 C 7.539264 8.004408 9.437790 7.695823 6.303773 31 C 8.913466 9.327044 10.736866 9.001214 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170735 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914104 6.384888 5.612514 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352984 6.869387 8.599114 6.911003 4.857616 46 H 4.562622 5.229512 6.210440 4.602979 3.710318 47 H 8.297153 8.727919 10.419695 8.651796 6.871306 48 H 7.041767 7.527633 8.575415 6.965483 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287125 6.820667 4.493862 4.968101 22 C 6.653918 7.288712 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791932 1.469603 9.262374 9.160179 25 C 4.871493 4.318855 7.248285 5.537533 5.044200 26 C 9.122904 9.148626 2.509623 10.487862 10.513872 27 C 8.113219 7.573740 2.480287 9.413067 8.944089 28 C 10.318469 10.142676 3.778293 11.675638 11.520576 29 C 9.433830 8.741768 3.759709 10.716428 10.101459 30 C 10.463308 9.965836 4.270439 11.784952 11.338933 31 C 11.808577 11.183246 5.698989 13.115596 12.546374 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620957 5.466217 5.743501 34 H 2.891718 4.126245 4.777537 4.168834 5.120369 35 H 4.553602 3.838184 4.086077 5.572326 4.988969 36 H 3.356485 2.997682 5.341055 4.137360 3.839468 37 H 4.534307 4.626661 4.294590 5.495209 5.570967 38 H 4.016371 2.898825 4.923687 5.070989 4.218225 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665862 4.780482 7.093603 4.351204 5.340944 43 H 7.572334 8.327945 2.219235 8.914222 9.580807 44 H 5.757949 4.867454 7.953628 6.318820 5.497746 45 H 9.245018 9.539575 2.743361 10.613044 10.879463 46 H 7.351391 6.614980 2.666938 8.605736 7.973204 47 H 11.249332 11.172311 4.654271 12.615561 12.549181 48 H 9.774624 8.825223 4.627522 11.001995 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036210 8.844040 0.000000 24 C 7.816089 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943980 0.000000 26 C 8.863056 3.026007 11.097042 1.402629 9.064726 27 C 7.977571 3.773730 9.755367 1.402182 7.751296 28 C 9.901525 4.408750 12.200889 2.424060 9.890157 29 C 9.114522 4.955438 10.989119 2.424701 8.696917 30 C 10.019963 5.215676 12.157197 2.801043 9.726758 31 C 11.246964 6.620589 13.427234 4.229613 10.804059 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816096 6.126254 4.646947 3.869983 34 H 2.644976 4.592448 5.110264 6.042218 4.134003 35 H 6.390870 4.862537 5.727413 4.886718 6.512242 36 H 6.128960 5.779472 4.315680 6.388860 6.559180 37 H 6.991045 4.636390 5.931115 5.351712 7.578699 38 H 3.677387 5.656741 5.119683 5.614993 3.141404 39 H 4.677425 7.270706 3.372761 7.413557 4.267018 40 H 5.003100 8.507867 2.161972 9.978242 6.284227 41 H 5.755407 9.427340 2.144303 9.832592 5.512393 42 H 1.081213 6.934020 5.131902 8.204511 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461790 44 H 3.134150 8.477144 6.176377 8.508759 1.081417 45 H 9.016654 2.729469 11.340676 2.164275 9.445087 46 H 7.369801 4.037323 8.850011 2.145964 7.037011 47 H 10.756265 5.069346 13.191307 3.407429 10.805200 48 H 9.440284 5.897362 11.142507 3.408302 8.796339 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137533 8.072390 7.516130 8.388234 33 H 5.724748 4.959234 6.826988 6.196974 7.035133 34 H 7.067281 6.504687 8.287828 7.812289 8.621889 35 H 6.224129 4.673028 7.163236 5.859149 7.011349 36 H 7.682959 6.353540 8.740557 7.592825 8.705901 37 H 6.511201 5.540307 7.606918 6.790554 7.733316 38 H 6.937311 5.272638 7.792678 6.348976 7.540683 39 H 8.799837 7.016081 9.685938 8.091633 9.375339 40 H 11.144920 10.237293 12.381626 11.568078 12.580702 41 H 11.211657 9.485826 12.145385 10.565204 11.855809 42 H 9.183124 8.526873 10.302021 9.719790 10.551030 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628688 8.166188 10.342542 8.990591 10.053496 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352646 3.259402 0.000000 34 H 9.983716 2.602147 1.779799 0.000000 35 H 8.252689 3.058808 4.254770 4.738209 0.000000 36 H 9.984344 2.498500 4.713485 4.524661 1.776397 37 H 9.041618 2.475764 4.854600 4.871503 1.774394 38 H 8.708375 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309879 4.524475 4.584990 3.530558 40 H 13.938089 4.492687 6.144220 4.648776 6.444192 41 H 13.000189 5.796711 6.597035 6.121140 5.549540 42 H 11.824322 4.890381 3.588089 2.544640 6.823655 43 H 6.630903 5.145045 4.654731 5.372547 5.919677 44 H 11.034026 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914365 7.076216 6.693337 46 H 4.596625 5.569430 4.485389 6.007392 3.808843 47 H 2.673788 8.950451 7.708650 9.122322 8.184999 48 H 2.674431 8.045500 6.697119 8.343823 6.072758 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694772 2.413518 0.000000 40 H 4.942851 6.142397 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345865 4.639839 43 H 6.815959 5.598575 6.650146 8.331180 9.347675 44 H 7.242556 8.325091 3.665314 4.650120 7.100203 45 H 7.997228 6.729814 7.455339 9.302933 11.181111 46 H 5.517893 4.921045 4.374406 6.001135 9.482337 47 H 9.728432 8.524081 8.818576 10.742201 13.283602 48 H 7.835702 7.199007 6.444911 8.069139 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597204 0.000000 44 H 5.775711 4.165362 9.283991 0.000000 45 H 11.649130 9.214093 2.256008 10.091589 0.000000 46 H 8.468151 7.982798 4.790294 7.426874 4.295988 47 H 13.195833 11.109469 4.703400 11.264608 2.453586 48 H 10.510200 10.134633 6.341530 8.971573 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336508568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2148 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2820 2481. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000002727 -0.000001915 2 9 0.000000417 -0.000002006 -0.000000309 3 9 -0.000000214 0.000001274 0.000000408 4 8 -0.000000271 0.000001281 0.000000558 5 7 0.000000116 -0.000000871 0.000002670 6 7 0.000000116 -0.000000222 -0.000001320 7 7 -0.000000169 0.000000311 0.000003441 8 7 0.000000012 -0.000000897 0.000004799 9 7 -0.000000289 0.000002084 -0.000000763 10 6 0.000000029 0.000000086 0.000000219 11 6 0.000000153 -0.000000346 -0.000001391 12 6 0.000000179 -0.000001139 0.000001250 13 6 -0.000000019 0.000000393 0.000000265 14 6 -0.000000106 0.000000939 -0.000002420 15 6 0.000000122 -0.000000964 -0.000001449 16 6 0.000000050 -0.000000680 0.000000016 17 6 -0.000000433 0.000001755 0.000000465 18 6 0.000000419 -0.000001040 -0.000001461 19 6 0.000000035 -0.000000387 -0.000000048 20 6 -0.000000461 0.000002051 0.000000660 21 6 0.000000204 -0.000001596 0.000003554 22 6 0.000000535 -0.000002455 -0.000001861 23 6 -0.000000175 0.000000987 0.000000366 24 6 0.000000112 -0.000000403 -0.000001385 25 6 -0.000000211 0.000000249 0.000004663 26 6 0.000000169 -0.000001197 -0.000001641 27 6 -0.000000146 0.000000990 -0.000000817 28 6 0.000000170 -0.000000554 -0.000001452 29 6 -0.000000329 0.000001645 -0.000000728 30 6 -0.000000047 0.000000914 -0.000001106 31 6 -0.000000477 0.000001464 -0.000000751 32 1 0.000000280 -0.000001171 -0.000001730 33 1 0.000000208 -0.000001292 0.000001268 34 1 0.000000395 -0.000002168 0.000000914 35 1 -0.000000284 0.000001786 -0.000002125 36 1 -0.000000203 0.000001372 -0.000002390 37 1 -0.000000010 0.000000623 -0.000003541 38 1 -0.000000327 0.000001360 0.000001633 39 1 -0.000000520 0.000002582 0.000000761 40 1 0.000000268 -0.000001231 -0.000000191 41 1 -0.000000634 0.000003134 0.000000879 42 1 0.000000400 -0.000002597 0.000003262 43 1 0.000000717 -0.000003335 -0.000001995 44 1 -0.000000388 0.000001079 0.000005463 45 1 0.000000527 -0.000002288 -0.000001972 46 1 -0.000000275 0.000001618 -0.000000696 47 1 0.000000296 -0.000001168 -0.000001661 48 1 -0.000000531 0.000002759 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000022 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= -3.18D-11 DEPred=-4.56D-12 R= 6.98D+00 Trust test= 6.98D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00196 0.00293 0.00365 0.00548 Eigenvalues --- 0.00566 0.00978 0.01257 0.01508 0.01531 Eigenvalues --- 0.01818 0.01921 0.01962 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02164 0.02176 0.02191 Eigenvalues --- 0.02197 0.02207 0.02212 0.02233 0.02242 Eigenvalues --- 0.02253 0.02270 0.02278 0.02311 0.02483 Eigenvalues --- 0.02521 0.02598 0.02911 0.03881 0.04375 Eigenvalues --- 0.04874 0.04949 0.05519 0.05620 0.05696 Eigenvalues --- 0.05837 0.05913 0.06467 0.06676 0.06973 Eigenvalues --- 0.07523 0.08170 0.08493 0.09366 0.12335 Eigenvalues --- 0.14673 0.14916 0.15806 0.15972 0.15990 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16017 Eigenvalues --- 0.16023 0.16095 0.16117 0.17009 0.17428 Eigenvalues --- 0.17847 0.18912 0.20390 0.21972 0.22264 Eigenvalues --- 0.22780 0.22987 0.23432 0.23898 0.24238 Eigenvalues --- 0.24296 0.24728 0.24874 0.24981 0.25015 Eigenvalues --- 0.25162 0.25769 0.25877 0.26736 0.27564 Eigenvalues --- 0.28332 0.28966 0.29482 0.30512 0.31171 Eigenvalues --- 0.32757 0.33115 0.33810 0.34448 0.34512 Eigenvalues --- 0.34534 0.34591 0.34849 0.35107 0.35318 Eigenvalues --- 0.35402 0.35422 0.35426 0.35478 0.35543 Eigenvalues --- 0.35588 0.35646 0.35785 0.35989 0.36019 Eigenvalues --- 0.36316 0.41195 0.41992 0.42455 0.42786 Eigenvalues --- 0.43018 0.44644 0.45024 0.45708 0.46355 Eigenvalues --- 0.46762 0.47146 0.47611 0.47696 0.47868 Eigenvalues --- 0.48775 0.49080 0.49899 0.50113 0.52608 Eigenvalues --- 0.53387 0.54268 0.56152 0.57011 0.61424 Eigenvalues --- 0.64199 0.66588 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.69593413D-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= 8.47094564D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 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0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 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3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.937944D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704273 2.570926 2 9 0 -3.564822 -1.109978 1.739313 3 9 0 -6.999548 -1.094733 -1.432819 4 8 0 -0.861946 0.278063 -1.256850 5 7 0 -2.124837 2.034350 0.723231 6 7 0 1.547884 -1.024378 0.235684 7 7 0 -1.821425 2.733847 -0.390127 8 7 0 -3.503564 3.733393 0.726712 9 7 0 8.642973 0.946350 -1.673448 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886020 -1.565475 0.263599 12 6 0 -1.425659 0.802117 1.021571 13 6 0 -3.028446 -0.454669 -0.474032 14 6 0 -0.803084 -2.517109 -0.931024 15 6 0 0.477278 -1.386073 0.874182 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505737 -0.250991 -1.770248 18 6 0 2.648436 -0.970085 1.060242 19 6 0 -5.297761 -1.109809 0.177559 20 6 0 -4.837583 -0.460831 -2.112657 21 6 0 -3.129647 2.640727 1.372352 22 6 0 2.400716 -1.306938 2.367880 23 6 0 -5.712829 -0.887146 -1.126577 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678055 3.740845 -0.344522 26 6 0 5.121892 -0.592259 1.253808 27 6 0 4.010133 -0.145487 -0.841769 28 6 0 6.330837 -0.203732 0.702299 29 6 0 5.214307 0.244685 -1.404723 30 6 0 6.383949 0.218548 -0.633790 31 6 0 7.629339 0.619719 -1.207269 32 1 0 -1.530002 -2.010451 1.028561 33 1 0 -0.367223 1.031187 1.170264 34 1 0 -1.840324 0.404096 1.947703 35 1 0 -0.145411 -2.104234 -1.697318 36 1 0 -1.793419 -2.677839 -1.364702 37 1 0 -0.405316 -3.484081 -0.612447 38 1 0 -1.056708 1.232903 -1.319139 39 1 0 -2.797716 0.074425 -2.524080 40 1 0 -5.986096 -1.444432 0.944384 41 1 0 -5.195997 -0.299732 -3.123041 42 1 0 -3.543989 2.261827 2.296352 43 1 0 3.083541 -1.339291 3.204857 44 1 0 -2.698154 4.503505 -1.110947 45 1 0 5.101935 -0.923756 2.286709 46 1 0 3.099309 -0.127507 -1.429604 47 1 0 7.236919 -0.227493 1.298201 48 1 0 5.255662 0.571117 -2.438477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804414 7 N 5.922094 4.727466 6.523664 2.775371 1.349415 8 N 7.145109 4.948470 6.340053 4.780373 2.188069 9 N 9.346511 12.841561 15.776958 9.537487 11.084834 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830074 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946306 3.793656 6.066200 4.199684 1.341154 22 C 1.711045 6.001794 10.141760 5.127948 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183634 6.606417 25 C 7.063498 5.353429 6.575904 4.015152 2.087647 26 C 4.700494 8.715661 12.425770 6.547304 7.726298 27 C 4.971126 8.060531 11.066322 4.908038 6.696176 28 C 6.074675 9.991033 13.529663 7.470376 8.746878 29 C 6.288425 9.423013 12.287111 6.078144 7.848193 30 C 6.761767 10.313808 13.471494 7.272877 8.805571 31 C 8.186358 11.703992 14.730735 8.498301 10.043504 32 H 2.768740 2.335918 6.067361 3.302529 4.099691 33 H 3.269598 3.890121 7.435275 2.588982 2.072531 34 H 3.396703 2.304287 6.347599 3.352949 2.058642 35 H 4.379227 4.948874 6.933127 2.526415 5.187009 36 H 4.785422 3.902687 5.441934 3.101069 5.164690 37 H 3.825407 4.598872 7.061579 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852156 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417572 6.092135 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171672 6.683347 44 H 7.998419 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686023 12.661360 7.040530 7.963736 46 H 4.900507 7.444321 10.145070 3.985708 6.049795 47 H 6.774614 10.846702 14.521968 8.507378 9.648264 48 H 7.112147 9.903582 12.408730 6.237568 8.161447 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253001 0.000000 9 N 7.607158 10.693254 12.691207 0.000000 10 C 3.226063 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410363 4.382623 11.816238 1.533407 14 C 3.019355 5.376070 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650956 12.916640 2.574844 17 C 5.491901 3.694712 4.702140 12.207955 2.546485 18 C 1.376248 5.983505 7.751197 6.861505 4.433053 19 C 6.846424 5.213527 5.193969 14.212603 3.864356 20 C 6.826893 4.719140 5.237665 13.560917 3.841579 21 C 6.050149 2.196917 1.323096 12.277719 3.593238 22 C 2.313746 6.462276 7.934663 7.770161 4.805990 23 C 7.388676 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701664 8.602786 5.392137 5.542896 25 C 6.395509 1.322852 1.352428 11.736307 4.116248 26 C 3.741235 7.872430 9.663726 4.830544 6.827991 27 C 2.827724 6.519326 8.600086 4.831874 5.607092 28 C 4.875226 8.733965 10.593252 3.508965 7.927548 29 C 4.212377 7.531724 9.628882 3.510028 6.899301 30 C 5.068370 8.585701 10.581494 2.591095 7.963285 31 C 6.462915 9.718755 11.720784 1.162525 9.281025 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960813 2.729207 4.163567 9.448678 2.159093 34 H 4.056045 3.300537 3.916810 11.104337 2.193421 35 H 2.787442 5.284392 7.157583 9.302813 2.826532 36 H 4.057027 5.498811 6.957190 11.052074 2.764093 37 H 3.253376 6.381020 7.967711 10.130448 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263830 3.546749 4.945090 11.505356 2.707553 40 H 7.578888 6.048422 5.746322 15.052526 4.727222 41 H 7.568757 5.297090 5.826751 13.970367 4.711690 42 H 6.400989 3.226019 2.151955 12.884558 4.001867 43 H 3.357589 7.319361 8.675441 7.741402 5.824766 44 H 7.099277 2.102362 2.149127 11.899198 4.950428 45 H 4.104645 8.275049 9.908443 5.631971 7.117404 46 H 2.446320 5.786318 7.946960 5.651977 4.828368 47 H 5.842010 9.678511 11.461814 3.490787 8.905507 48 H 4.841938 7.678431 9.835774 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741485 4.802046 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084091 2.796205 5.176931 6.524522 24 C 4.936744 5.566000 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698407 8.332610 6.601809 4.727230 27 C 5.216370 5.823901 7.054957 5.366527 4.118811 28 C 7.357297 7.827957 9.436255 7.675434 5.974247 29 C 6.578295 7.091318 8.324558 6.637838 5.503837 30 C 7.539263 8.004421 9.437793 7.695818 6.303773 31 C 8.913465 9.327057 10.736868 9.001209 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710283 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448418 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352982 6.869404 8.599119 6.910993 4.857615 46 H 4.562623 5.229512 6.210437 4.602982 3.710318 47 H 8.297152 8.727937 10.419700 8.651787 6.871306 48 H 7.041768 7.527639 8.575414 6.965483 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820676 4.493859 4.968097 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160178 25 C 4.871492 4.318854 7.248291 5.537533 5.044199 26 C 9.122909 9.148627 2.509623 10.487866 10.513872 27 C 8.113221 7.573738 2.480287 9.413067 8.944086 28 C 10.318474 10.142678 3.778293 11.675642 11.520577 29 C 9.433831 8.741766 3.759709 10.716429 10.101456 30 C 10.463311 9.965836 4.270439 11.784955 11.338932 31 C 11.808581 11.183246 5.698989 13.115598 12.546372 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487857 3.620966 5.466217 5.743501 34 H 2.891719 4.126245 4.777545 4.168835 5.120369 35 H 4.553598 3.838180 4.086075 5.572321 4.988964 36 H 3.356481 2.997681 5.341053 4.137354 3.839466 37 H 4.534305 4.626660 4.294585 5.495207 5.570966 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665857 4.780476 7.093614 4.351199 5.340938 43 H 7.572337 8.327944 2.219235 8.914225 9.580806 44 H 5.757949 4.867453 7.953632 6.318821 5.497746 45 H 9.245024 9.539577 2.743360 10.613049 10.879464 46 H 7.351390 6.614976 2.666938 8.605734 7.973200 47 H 11.249338 11.172313 4.654271 12.615566 12.549183 48 H 9.774624 8.825220 4.627522 11.001995 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816103 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943991 0.000000 26 C 8.863078 3.026008 11.097044 1.402629 9.064746 27 C 7.977579 3.773729 9.755366 1.402182 7.751302 28 C 9.901549 4.408750 12.200891 2.424060 9.890180 29 C 9.114534 4.955437 10.989118 2.424701 8.696927 30 C 10.019983 5.215676 12.157197 2.801043 9.726775 31 C 11.246986 6.620589 13.427234 4.229613 10.804079 32 H 4.930569 4.211799 4.837611 5.685544 6.023353 33 H 3.203506 3.816097 6.126254 4.646959 3.869982 34 H 2.644976 4.592451 5.110264 6.042229 4.134002 35 H 6.390868 4.862538 5.727407 4.886715 6.512241 36 H 6.128957 5.779472 4.315676 6.388857 6.559180 37 H 6.991043 4.636390 5.931113 5.351705 7.578699 38 H 3.677386 5.656737 5.119683 5.614996 3.141403 39 H 4.677421 7.270704 3.372761 7.413555 4.267016 40 H 5.003097 8.507870 2.161972 9.978245 6.284227 41 H 5.755403 9.427339 2.144303 9.832590 5.512392 42 H 1.081213 6.934026 5.131895 8.204526 3.148262 43 H 7.602784 1.080661 9.815390 2.947048 8.461788 44 H 3.134150 8.477143 6.176377 8.508768 1.081417 45 H 9.016681 2.729469 11.340679 2.164275 9.445111 46 H 7.369801 4.037322 8.850008 2.145964 7.037007 47 H 10.756294 5.069346 13.191310 3.407429 10.805227 48 H 9.440292 5.897361 11.142504 3.408302 8.796345 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137533 8.072389 7.516130 8.388234 33 H 5.724766 4.959242 6.827007 6.196985 7.035148 34 H 7.067296 6.504694 8.287845 7.812298 8.621903 35 H 6.224122 4.673028 7.163229 5.859147 7.011344 36 H 7.682953 6.353540 8.740551 7.592823 8.705896 37 H 6.511188 5.540305 7.606904 6.790549 7.733307 38 H 6.937318 5.272638 7.792686 6.348978 7.540689 39 H 8.799836 7.016078 9.685938 8.091630 9.375337 40 H 11.144925 10.237294 12.381631 11.568079 12.580705 41 H 11.211656 9.485822 12.145384 10.565200 11.855806 42 H 9.183148 8.526882 10.302047 9.719803 10.551051 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628707 8.166192 10.342564 8.990600 10.053513 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352662 3.259401 0.000000 34 H 9.983730 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254772 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041607 2.475765 4.854601 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309881 4.524475 4.584990 3.530555 40 H 13.938092 4.492687 6.144220 4.648777 6.444186 41 H 13.000186 5.796713 6.597035 6.121140 5.549535 42 H 11.824345 4.890378 3.588091 2.544640 6.823652 43 H 6.630902 5.145046 4.654729 5.372549 5.919678 44 H 11.034046 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837136 5.914384 7.076234 6.693328 46 H 4.596625 5.569432 4.485390 6.007394 3.808848 47 H 2.673788 8.950449 7.708671 9.122341 8.184991 48 H 2.674430 8.045501 6.697127 8.343829 6.072759 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694772 2.413518 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507442 5.345860 4.639834 43 H 6.815960 5.598576 6.650142 8.331177 9.347679 44 H 7.242557 8.325091 3.665314 4.650119 7.100204 45 H 7.997219 6.729798 7.455347 9.302933 11.181117 46 H 5.517897 4.921049 4.374402 6.001130 9.482336 47 H 9.728424 8.524065 8.818586 10.742201 13.283608 48 H 7.835703 7.199005 6.444912 8.069135 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597209 0.000000 44 H 5.775711 4.165362 9.283987 0.000000 45 H 11.649130 9.214122 2.256010 10.091611 0.000000 46 H 8.468146 7.982799 4.790293 7.426869 4.295988 47 H 13.195833 11.109500 4.703401 11.264635 2.453586 48 H 10.510195 10.134642 6.341529 8.971577 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334878692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2166 1034. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3501 3264. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000605 -0.000002758 -0.000001969 2 9 0.000000417 -0.000001996 -0.000000321 3 9 -0.000000249 0.000001275 0.000000408 4 8 -0.000000283 0.000001272 0.000000546 5 7 0.000000029 -0.000000851 0.000002760 6 7 0.000000157 -0.000000184 -0.000001378 7 7 -0.000000176 0.000000304 0.000003387 8 7 0.000000037 -0.000000925 0.000004819 9 7 -0.000000351 0.000002073 -0.000000728 10 6 0.000000022 0.000000033 0.000000256 11 6 0.000000104 -0.000000275 -0.000001398 12 6 0.000000171 -0.000001142 0.000001236 13 6 -0.000000061 0.000000386 0.000000206 14 6 -0.000000096 0.000000928 -0.000002433 15 6 0.000000134 -0.000000993 -0.000001361 16 6 0.000000047 -0.000000680 -0.000000008 17 6 -0.000000372 0.000001753 0.000000550 18 6 0.000000319 -0.000001061 -0.000001455 19 6 0.000000083 -0.000000377 -0.000000004 20 6 -0.000000480 0.000002049 0.000000647 21 6 0.000000268 -0.000001658 0.000003583 22 6 0.000000538 -0.000002462 -0.000001817 23 6 -0.000000182 0.000000992 0.000000353 24 6 0.000000120 -0.000000411 -0.000001386 25 6 -0.000000208 0.000000299 0.000004621 26 6 0.000000217 -0.000001187 -0.000001641 27 6 -0.000000167 0.000000990 -0.000000849 28 6 0.000000139 -0.000000563 -0.000001401 29 6 -0.000000347 0.000001635 -0.000000742 30 6 -0.000000096 0.000000903 -0.000001065 31 6 -0.000000308 0.000001509 -0.000000836 32 1 0.000000303 -0.000001172 -0.000001731 33 1 0.000000203 -0.000001279 0.000001271 34 1 0.000000405 -0.000002166 0.000000896 35 1 -0.000000285 0.000001787 -0.000002121 36 1 -0.000000200 0.000001376 -0.000002389 37 1 -0.000000011 0.000000614 -0.000003538 38 1 -0.000000311 0.000001371 0.000001633 39 1 -0.000000512 0.000002573 0.000000762 40 1 0.000000257 -0.000001229 -0.000000193 41 1 -0.000000639 0.000003136 0.000000862 42 1 0.000000410 -0.000002572 0.000003248 43 1 0.000000718 -0.000003333 -0.000001990 44 1 -0.000000387 0.000001079 0.000005453 45 1 0.000000525 -0.000002271 -0.000001956 46 1 -0.000000278 0.000001595 -0.000000709 47 1 0.000000292 -0.000001138 -0.000001662 48 1 -0.000000522 0.000002749 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001490 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 0.000000027 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 Trust test= 0.00D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00190 0.00300 0.00365 0.00549 Eigenvalues --- 0.00563 0.00979 0.01258 0.01514 0.01529 Eigenvalues --- 0.01819 0.01924 0.01963 0.02071 0.02079 Eigenvalues --- 0.02136 0.02145 0.02166 0.02176 0.02191 Eigenvalues --- 0.02197 0.02207 0.02212 0.02235 0.02241 Eigenvalues --- 0.02253 0.02270 0.02278 0.02311 0.02484 Eigenvalues --- 0.02521 0.02601 0.02912 0.03881 0.04361 Eigenvalues --- 0.04871 0.04955 0.05524 0.05621 0.05695 Eigenvalues --- 0.05835 0.05916 0.06486 0.06676 0.06971 Eigenvalues --- 0.07532 0.08178 0.08492 0.09365 0.12320 Eigenvalues --- 0.14669 0.14851 0.15796 0.15972 0.15992 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16017 Eigenvalues --- 0.16025 0.16094 0.16115 0.17013 0.17400 Eigenvalues --- 0.17871 0.18912 0.20322 0.21970 0.22258 Eigenvalues --- 0.22781 0.22958 0.23427 0.23917 0.24227 Eigenvalues --- 0.24292 0.24726 0.24873 0.24979 0.25014 Eigenvalues --- 0.25161 0.25769 0.25879 0.26724 0.27550 Eigenvalues --- 0.28337 0.28956 0.29477 0.30510 0.31177 Eigenvalues --- 0.32717 0.33113 0.33774 0.34448 0.34512 Eigenvalues --- 0.34522 0.34594 0.34849 0.35107 0.35324 Eigenvalues --- 0.35401 0.35425 0.35427 0.35477 0.35542 Eigenvalues --- 0.35585 0.35646 0.35763 0.35987 0.36018 Eigenvalues --- 0.36293 0.41212 0.42000 0.42455 0.42762 Eigenvalues --- 0.43005 0.44564 0.45032 0.45702 0.46352 Eigenvalues --- 0.46762 0.47123 0.47609 0.47697 0.47870 Eigenvalues --- 0.48776 0.49075 0.49859 0.50150 0.52617 Eigenvalues --- 0.53388 0.54235 0.56171 0.57017 0.61424 Eigenvalues --- 0.64207 0.66667 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.62812294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.79027053D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 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1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 -0.00000 -0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12604 -0.00000 0.00000 -0.00000 -0.00000 1.12604 D55 -0.97612 -0.00000 0.00000 -0.00000 -0.00000 -0.97612 D56 -3.06562 -0.00000 0.00000 -0.00000 -0.00000 -3.06562 D57 -1.06837 0.00000 0.00000 -0.00000 -0.00000 -1.06837 D58 3.11265 0.00000 0.00000 -0.00000 -0.00000 3.11265 D59 1.02316 0.00000 0.00000 -0.00000 -0.00000 1.02315 D60 -3.11750 0.00000 0.00000 -0.00000 -0.00000 -3.11750 D61 1.06352 0.00000 0.00000 -0.00000 -0.00000 1.06352 D62 -1.02598 0.00000 0.00000 -0.00000 -0.00000 -1.02598 D63 1.92544 -0.00000 0.00000 -0.00000 -0.00000 1.92544 D64 -1.24355 0.00000 0.00000 -0.00000 -0.00000 -1.24355 D65 -2.17936 -0.00000 0.00000 -0.00000 -0.00000 -2.17936 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0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00001 0.00001 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.734725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704297 2.570908 2 9 0 -3.564817 -1.109992 1.739308 3 9 0 -6.999555 -1.094710 -1.432811 4 8 0 -0.861950 0.278072 -1.256852 5 7 0 -2.124833 2.034343 0.723247 6 7 0 1.547885 -1.024381 0.235674 7 7 0 -1.821425 2.733848 -0.390106 8 7 0 -3.503561 3.733385 0.726745 9 7 0 8.642979 0.946344 -1.673442 10 6 0 -1.552120 -0.212993 -0.137303 11 6 0 -0.886019 -1.565479 0.263580 12 6 0 -1.425655 0.802108 1.021575 13 6 0 -3.028448 -0.454665 -0.474034 14 6 0 -0.803083 -2.517100 -0.931053 15 6 0 0.477278 -1.386084 0.874166 16 6 0 -3.962271 -0.887628 0.467557 17 6 0 -3.505743 -0.250973 -1.770245 18 6 0 2.648435 -0.970090 1.060235 19 6 0 -5.297761 -1.109805 0.177561 20 6 0 -4.837591 -0.460807 -2.112651 21 6 0 -3.129641 2.640715 1.372376 22 6 0 2.400711 -1.306955 2.367869 23 6 0 -5.712834 -0.887130 -1.126572 24 6 0 3.943318 -0.567492 0.493730 25 6 0 -2.678055 3.740846 -0.344491 26 6 0 5.121873 -0.592160 1.253839 27 6 0 4.010153 -0.145586 -0.841801 28 6 0 6.330819 -0.203635 0.702332 29 6 0 5.214329 0.244584 -1.404753 30 6 0 6.383952 0.218545 -0.633788 31 6 0 7.629343 0.619714 -1.207265 32 1 0 -1.530001 -2.010464 1.028538 33 1 0 -0.367218 1.031176 1.170265 34 1 0 -1.840316 0.404079 1.947705 35 1 0 -0.145411 -2.104217 -1.697343 36 1 0 -1.793419 -2.677826 -1.364731 37 1 0 -0.405314 -3.484075 -0.612487 38 1 0 -1.056710 1.232913 -1.319132 39 1 0 -2.797724 0.074448 -2.524078 40 1 0 -5.986094 -1.444433 0.944385 41 1 0 -5.196008 -0.299699 -3.123032 42 1 0 -3.543979 2.261808 2.296375 43 1 0 3.083535 -1.339320 3.204848 44 1 0 -2.698157 4.503512 -1.110910 45 1 0 5.101901 -0.923570 2.286768 46 1 0 3.099344 -0.127681 -1.429661 47 1 0 7.236885 -0.227317 1.298260 48 1 0 5.255699 0.570938 -2.438531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433134 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601770 4.267222 6.291715 0.000000 5 N 5.064530 3.604549 6.180815 2.932602 0.000000 6 N 2.560083 5.329912 8.709048 3.119507 4.804412 7 N 5.922092 4.727465 6.523658 2.775370 1.349415 8 N 7.145105 4.948468 6.340044 4.780371 2.188069 9 N 9.346513 12.841560 15.776966 9.537495 11.084838 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092119 6.361972 2.389765 3.834667 12 C 3.662113 2.957580 6.378894 2.404913 1.447845 13 C 5.010130 2.369816 4.135046 2.417317 2.906056 14 C 3.915731 4.091204 6.377399 2.814711 5.019897 15 C 1.747558 4.142853 7.830075 3.017314 4.300358 16 C 5.223592 1.350839 3.588785 3.734225 3.461138 17 C 6.249762 3.613637 3.610052 2.744649 3.653367 18 C 2.535651 6.251817 9.965667 4.387437 5.650157 19 C 6.530186 2.332842 2.342995 4.864171 4.500102 20 C 7.395308 4.108404 2.353318 4.133286 4.650500 21 C 5.946300 3.793655 6.066194 4.199683 1.341154 22 C 1.711045 6.001784 10.141757 5.127950 5.860854 23 C 7.489512 3.588442 1.338851 4.990565 4.983030 24 C 3.976364 7.630063 11.123668 5.183639 6.606412 25 C 7.063496 5.353428 6.575895 4.015151 2.087647 26 C 4.700494 8.715642 12.425766 6.547291 7.726241 27 C 4.971127 8.060544 11.066336 4.908069 6.696232 28 C 6.074675 9.991017 13.529661 7.470366 8.746830 29 C 6.288427 9.423025 12.287126 6.078171 7.848243 30 C 6.761768 10.313806 13.471501 7.272885 8.805572 31 C 8.186360 11.703991 14.730743 8.498308 10.043506 32 H 2.768738 2.335919 6.067361 3.302529 4.099694 33 H 3.269598 3.890122 7.435273 2.588981 2.072530 34 H 3.396695 2.304288 6.347598 3.352949 2.058642 35 H 4.379229 4.948878 6.933135 2.526412 5.187007 36 H 4.785422 3.902694 5.441943 3.101065 5.164691 37 H 3.825410 4.598877 7.061587 3.844148 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322616 3.852154 40 H 6.933462 2.570280 2.607771 5.836893 5.201934 41 H 8.350777 5.192275 2.596473 4.753999 5.447360 42 H 5.850978 3.417571 6.092130 4.873799 2.130833 43 H 2.446575 6.811826 11.101190 6.171675 6.683341 44 H 7.998418 6.355019 7.067229 4.609479 3.128838 45 H 4.431605 8.685992 12.661350 7.040505 7.963638 46 H 4.900509 7.444349 10.145093 3.985768 6.049908 47 H 6.774614 10.846677 14.521961 8.507358 9.648187 48 H 7.112148 9.903604 12.408751 6.237609 8.161535 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693263 12.691214 0.000000 10 C 3.226064 2.969900 4.486491 10.375154 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424073 1.545775 13 C 4.665949 3.410361 4.382620 11.816243 1.533407 14 C 3.019356 5.376068 7.007813 10.088344 2.549510 15 C 1.297959 4.884287 6.486738 8.866183 2.552972 16 C 5.516728 4.293472 4.650953 12.916643 2.574844 17 C 5.491905 3.694708 4.702135 12.207964 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846426 5.213523 5.193963 14.212607 3.864356 20 C 6.826898 4.719135 5.237657 13.560927 3.841579 21 C 6.050146 2.196917 1.323096 12.277723 3.593237 22 C 2.313745 6.462272 7.934655 7.770164 4.805987 23 C 7.388680 5.366276 5.446543 14.482750 4.329510 24 C 2.452232 6.701663 8.602781 5.392138 5.542897 25 C 6.395510 1.322852 1.352428 11.736318 4.116248 26 C 3.741239 7.872375 9.663658 4.830544 6.827974 27 C 2.827720 6.519393 8.600154 4.831875 5.607115 28 C 4.875229 8.733918 10.593194 3.508965 7.927534 29 C 4.212373 7.531785 9.628947 3.510029 6.899321 30 C 5.068370 8.585706 10.581496 2.591095 7.963288 31 C 6.462915 9.718762 11.720789 1.162525 9.281028 32 H 3.327818 4.960441 6.080939 10.933112 2.142563 33 H 2.960809 2.729207 4.163567 9.448677 2.159093 34 H 4.056039 3.300537 3.916810 11.104334 2.193421 35 H 2.787445 5.284389 7.157581 9.302811 2.826531 36 H 4.057029 5.498809 6.957190 11.052072 2.764092 37 H 3.253376 6.381018 7.967710 10.130442 3.498705 38 H 3.781099 1.923716 4.052783 9.710387 1.932044 39 H 5.263836 3.546745 4.945086 11.505367 2.707553 40 H 7.578889 6.048419 5.746315 15.052529 4.727222 41 H 7.568762 5.297084 5.826742 13.970379 4.711690 42 H 6.400985 3.226019 2.151955 12.884558 4.001867 43 H 3.357588 7.319360 8.675434 7.741408 5.824764 44 H 7.099279 2.102362 2.149127 11.899212 4.950427 45 H 4.104654 8.274951 9.908324 5.631969 7.117375 46 H 2.446311 5.786449 7.947091 5.651977 4.828414 47 H 5.842014 9.678433 11.461717 3.490787 8.905484 48 H 4.841932 7.678536 9.835887 3.492843 7.228872 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395018 3.819916 4.485910 17 C 3.567537 3.637307 1.396233 3.625458 4.913842 18 C 3.671718 4.443016 5.903105 4.274511 2.218467 19 C 4.436046 4.400111 2.450218 4.838557 5.823459 20 C 4.741486 4.802044 2.440923 4.679932 6.166445 21 C 4.894419 2.531226 3.605668 6.109150 5.428921 22 C 3.911197 4.571841 6.186969 4.755170 2.436597 23 C 5.068611 5.084089 2.796205 5.176938 6.524523 24 C 4.936744 5.565994 7.039518 5.325345 3.581655 25 C 5.633669 3.474309 4.212109 6.559075 6.142203 26 C 6.166258 6.698362 8.332598 6.601837 4.727233 27 C 5.216365 5.823942 7.054976 5.366497 4.118808 28 C 7.357301 7.827919 9.436245 7.675456 5.974249 29 C 6.578291 7.091353 8.324576 6.637812 5.503835 30 C 7.539264 8.004419 9.437797 7.695817 6.303773 31 C 8.913465 9.327057 10.736873 9.001207 7.714118 32 H 1.094479 2.814515 2.631269 2.150601 2.107807 33 H 2.798901 1.093101 3.463176 4.146779 2.577594 34 H 2.761543 1.089995 2.830886 4.230412 3.119040 35 H 2.164246 4.180701 3.539690 1.090966 2.741554 36 H 2.170734 4.235522 2.694640 1.093011 3.440541 37 H 2.163234 4.699214 4.009654 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778562 3.744705 39 H 3.756996 3.870880 2.129759 3.637643 4.940329 40 H 5.146738 5.084340 3.426255 5.615290 6.464017 41 H 5.625598 5.710281 3.426299 5.386969 7.024529 42 H 5.083811 2.871087 3.914098 6.384886 5.612514 43 H 4.945661 5.448411 7.188401 5.796433 3.496690 44 H 6.481182 4.457258 5.009812 7.274108 6.979345 45 H 6.352993 6.869328 8.599097 6.911045 4.857623 46 H 4.562614 5.229596 6.210473 4.602920 3.710313 47 H 8.297157 8.727879 10.419682 8.651823 6.871309 48 H 7.041761 7.527700 8.575442 6.965438 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811949 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146604 2.424464 0.000000 21 C 3.736466 4.287118 6.820668 4.493855 4.968093 22 C 6.653914 7.288710 1.372863 8.006423 8.554767 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791936 1.469603 9.262376 9.160183 25 C 4.871489 4.318849 7.248287 5.537528 5.044192 26 C 9.122895 9.148620 2.509624 10.487856 10.513868 27 C 8.113236 7.573758 2.480287 9.413081 8.944104 28 C 10.318463 10.142673 3.778293 11.675633 11.520575 29 C 9.433846 8.741785 3.759709 10.716442 10.101474 30 C 10.463313 9.965844 4.270440 11.784958 11.338940 31 C 11.808583 11.183255 5.698990 13.115602 12.546382 32 H 2.737042 3.851305 4.306125 3.966279 4.817536 33 H 4.135217 4.487855 3.620958 5.466216 5.743499 34 H 2.891719 4.126245 4.777534 4.168835 5.120369 35 H 4.553603 3.838184 4.086081 5.572327 4.988970 36 H 3.356488 2.997684 5.341057 4.137363 3.839471 37 H 4.534311 4.626663 4.294590 5.495214 5.570971 38 H 4.016372 2.898825 4.923689 5.070990 4.218225 39 H 3.351364 1.084183 6.602955 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665855 4.780475 7.093603 4.351196 5.340934 43 H 7.572329 8.327943 2.219236 8.914217 9.580804 44 H 5.757946 4.867448 7.953631 6.318815 5.497738 45 H 9.245001 9.539564 2.743363 10.613031 10.879455 46 H 7.351419 6.615011 2.666937 8.605760 7.973229 47 H 11.249319 11.172302 4.654271 12.615551 12.549175 48 H 9.774648 8.825248 4.627522 11.002016 10.151118 21 22 23 24 25 21 C 0.000000 22 C 6.867307 0.000000 23 C 5.036201 8.844037 0.000000 24 C 7.816096 2.537486 9.796367 0.000000 25 C 2.088504 7.657092 5.589248 7.943989 0.000000 26 C 8.863014 3.026006 11.097038 1.402629 9.064683 27 C 7.977638 3.773733 9.755381 1.402182 7.751374 28 C 9.901494 4.408750 12.200886 2.424060 9.890125 29 C 9.114588 4.955441 10.989133 2.424702 8.696995 30 C 10.019983 5.215679 12.157203 2.801044 9.726781 31 C 11.246988 6.620592 13.427240 4.229614 10.804087 32 H 4.930572 4.211797 4.837610 5.685543 6.023354 33 H 3.203506 3.816090 6.126252 4.646951 3.869983 34 H 2.644977 4.592438 5.110264 6.042219 4.134003 35 H 6.390867 4.862542 5.727414 4.886720 6.512238 36 H 6.128958 5.779474 4.315684 6.388860 6.559178 37 H 6.991043 4.636394 5.931119 5.351707 7.578697 38 H 3.677385 5.656736 5.119683 5.614998 3.141402 39 H 4.677418 7.270705 3.372761 7.413562 4.267012 40 H 5.003093 8.507862 2.161972 9.978243 6.284222 41 H 5.755398 9.427339 2.144303 9.832597 5.512384 42 H 1.081213 6.934013 5.131892 8.204516 3.148262 43 H 7.602775 1.080661 9.815385 2.947050 8.461785 44 H 3.134150 8.477139 6.176369 8.508769 1.081417 45 H 9.016569 2.729466 11.340666 2.164276 9.444999 46 H 7.369917 4.037327 8.850034 2.145964 7.037146 47 H 10.756205 5.069345 13.191300 3.407429 10.805137 48 H 9.440387 5.897365 11.142527 3.408302 8.796464 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805129 6.137528 8.072393 7.516125 8.388233 33 H 5.724711 4.959289 6.826962 6.197024 7.035145 34 H 7.067250 6.504726 8.287806 7.812326 8.621898 35 H 6.224153 4.672997 7.163254 5.859120 7.011345 36 H 7.682980 6.353514 8.740572 7.592800 8.705896 37 H 6.511232 5.540257 7.606939 6.790506 7.733303 38 H 6.937288 5.272685 7.792661 6.349020 7.540695 39 H 8.799832 7.016101 9.685936 8.091652 9.375347 40 H 11.144912 10.237306 12.381620 11.568090 12.580706 41 H 11.211655 9.485841 12.145385 10.565219 11.855817 42 H 9.183083 8.526935 10.301992 9.719852 10.551048 43 H 2.918819 4.319605 4.254083 5.319536 5.296681 44 H 9.628644 8.166270 10.342509 8.990676 10.053522 45 H 1.084976 3.403691 2.130489 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147641 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352661 3.259405 0.000000 34 H 9.983726 2.602150 1.779798 0.000000 35 H 8.252684 3.058808 4.254769 4.738209 0.000000 36 H 9.984338 2.498499 4.713486 4.524663 1.776397 37 H 9.041602 2.475765 4.854600 4.871505 1.774394 38 H 8.708389 4.031756 2.590983 3.460235 3.479935 39 H 10.524023 4.309879 4.524473 4.584990 3.530557 40 H 13.938094 4.492688 6.144220 4.648777 6.444193 41 H 13.000197 5.796711 6.597033 6.121140 5.549541 42 H 11.824344 4.890381 3.588091 2.544641 6.823652 43 H 6.630908 5.145043 4.654726 5.372537 5.919682 44 H 11.034058 6.955121 4.763839 5.186171 7.107918 45 H 4.580171 6.837149 5.914294 7.076157 6.693381 46 H 4.596624 5.569421 4.485489 6.007463 3.808777 47 H 2.673788 8.950456 7.708603 9.122281 8.185028 48 H 2.674431 8.045491 6.697195 8.343881 6.072710 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813901 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942854 6.142402 6.049010 4.950044 0.000000 41 H 4.508296 6.276451 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507441 5.345859 4.639830 43 H 6.815961 5.598578 6.650143 8.331179 9.347669 44 H 7.242554 8.325089 3.665313 4.650114 7.100198 45 H 7.997268 6.729880 7.455295 9.302922 11.181097 46 H 5.517842 4.920954 4.374496 6.001168 9.482358 47 H 9.728458 8.524121 8.818544 10.742193 13.283591 48 H 7.835661 7.198934 6.444981 8.069167 11.911497 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472522 7.597196 0.000000 44 H 5.775701 4.165363 9.283987 0.000000 45 H 11.649124 9.214010 2.255997 10.091499 0.000000 46 H 8.468173 7.982903 4.790302 7.427016 4.295989 47 H 13.195829 11.109411 4.703397 11.264542 2.453584 48 H 10.510221 10.134729 6.341538 8.971708 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335282557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2616 2187. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000529 -0.000002642 -0.000001773 2 9 0.000000366 -0.000001982 -0.000000491 3 9 -0.000000378 0.000001241 0.000000387 4 8 -0.000000163 0.000001259 0.000000593 5 7 0.000000298 -0.000000902 0.000002426 6 7 -0.000000065 -0.000000197 -0.000001332 7 7 -0.000000147 0.000000325 0.000003399 8 7 0.000000036 -0.000000709 0.000004750 9 7 -0.000000426 0.000002050 -0.000000707 10 6 -0.000000143 0.000000166 0.000000054 11 6 0.000000075 -0.000000463 -0.000001292 12 6 0.000000227 -0.000001081 0.000001353 13 6 -0.000000363 0.000000333 0.000000082 14 6 -0.000000130 0.000000903 -0.000002495 15 6 0.000000542 -0.000000894 -0.000001616 16 6 0.000000423 -0.000000606 -0.000000036 17 6 -0.000000216 0.000001706 0.000000820 18 6 -0.000000250 -0.000001122 -0.000001647 19 6 0.000000292 -0.000000436 0.000000403 20 6 -0.000000193 0.000002143 0.000000522 21 6 0.000000054 -0.000001502 0.000003584 22 6 0.000000647 -0.000002547 -0.000001627 23 6 -0.000000417 0.000001001 0.000000081 24 6 0.000000111 -0.000000405 -0.000001265 25 6 -0.000000275 0.000000027 0.000004894 26 6 0.000000782 -0.000001179 -0.000001429 27 6 -0.000000154 0.000001179 -0.000001374 28 6 0.000000276 -0.000000495 -0.000001706 29 6 -0.000000062 0.000001707 -0.000000626 30 6 -0.000000163 0.000000839 -0.000000951 31 6 -0.000000490 0.000001448 -0.000000722 32 1 0.000000274 -0.000001119 -0.000001755 33 1 0.000000206 -0.000001298 0.000001294 34 1 0.000000382 -0.000002147 0.000000879 35 1 -0.000000286 0.000001785 -0.000002108 36 1 -0.000000146 0.000001394 -0.000002364 37 1 -0.000000031 0.000000634 -0.000003517 38 1 -0.000000342 0.000001329 0.000001620 39 1 -0.000000602 0.000002546 0.000000819 40 1 0.000000147 -0.000001261 -0.000000172 41 1 -0.000000709 0.000003119 0.000000838 42 1 0.000000365 -0.000002629 0.000003311 43 1 0.000000775 -0.000003374 -0.000001944 44 1 -0.000000356 0.000001011 0.000005495 45 1 0.000000454 -0.000002341 -0.000001963 46 1 -0.000000346 0.000001626 -0.000000632 47 1 0.000000178 -0.000001208 -0.000001716 48 1 -0.000000587 0.000002768 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000090 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -1.82D-11 DEPred=-1.73D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.10176128D-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: 0.35146 0.64854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 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-0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10964 0.00000 0.00000 -0.00000 0.00000 2.10964 A38 2.19076 -0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10114 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 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0.00000 0.00483 D25 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 0.00000 -0.00000 0.00000 0.00000 -0.91895 D31 1.24784 -0.00000 -0.00000 0.00000 0.00000 1.24784 D32 -2.98658 0.00000 -0.00000 0.00000 0.00000 -2.98657 D33 -2.98953 0.00000 -0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 -0.00000 -0.00000 0.00000 0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 0.00000 0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 0.00000 0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 -0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 -0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 -0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 -0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 -0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 -0.00000 0.00000 -0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 -0.00000 0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 -0.00000 -0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 0.00000 0.00000 0.00000 1.12604 D55 -0.97612 0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 -0.00000 0.00000 0.00000 0.00000 -1.06837 D58 3.11265 -0.00000 0.00000 0.00000 0.00000 3.11266 D59 1.02315 -0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 -0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 0.00000 0.00000 0.00001 0.00001 -2.17935 D66 0.93484 0.00000 0.00000 0.00001 0.00001 0.93485 D67 -0.11275 0.00000 0.00000 0.00001 0.00001 -0.11274 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 -0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 -0.00000 -0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D84 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13624 -0.00000 0.00001 0.00000 0.00001 -3.13623 D87 3.13942 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D89 -3.05338 0.00000 0.00006 0.00000 0.00006 -3.05332 D90 0.08872 0.00000 0.00006 0.00000 0.00006 0.08878 D91 0.09210 0.00000 0.00006 0.00000 0.00007 0.09217 D92 -3.04898 0.00000 0.00006 0.00000 0.00007 -3.04892 D93 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.360778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704304 2.570915 2 9 0 -3.564817 -1.109975 1.739316 3 9 0 -6.999557 -1.094716 -1.432802 4 8 0 -0.861948 0.278053 -1.256859 5 7 0 -2.124823 2.034347 0.723226 6 7 0 1.547880 -1.024382 0.235681 7 7 0 -1.821415 2.733840 -0.390135 8 7 0 -3.503539 3.733399 0.726715 9 7 0 8.642965 0.946381 -1.673433 10 6 0 -1.552119 -0.212999 -0.137306 11 6 0 -0.886023 -1.565484 0.263591 12 6 0 -1.425650 0.802111 1.021564 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803089 -2.517116 -0.931033 15 6 0 0.477276 -1.386087 0.874175 16 6 0 -3.962272 -0.887623 0.467563 17 6 0 -3.505743 -0.250991 -1.770246 18 6 0 2.648433 -0.970095 1.060239 19 6 0 -5.297763 -1.109799 0.177569 20 6 0 -4.837591 -0.460825 -2.112649 21 6 0 -3.129624 2.640732 1.372354 22 6 0 2.400713 -1.306963 2.367873 23 6 0 -5.712835 -0.887136 -1.126566 24 6 0 3.943314 -0.567492 0.493734 25 6 0 -2.678038 3.740844 -0.344525 26 6 0 5.121883 -0.592231 1.253819 27 6 0 4.010133 -0.145507 -0.841773 28 6 0 6.330826 -0.203697 0.702313 29 6 0 5.214306 0.244673 -1.404724 30 6 0 6.383943 0.218564 -0.633782 31 6 0 7.629332 0.619743 -1.207257 32 1 0 -1.530006 -2.010459 1.028552 33 1 0 -0.367212 1.031176 1.170252 34 1 0 -1.840313 0.404092 1.947697 35 1 0 -0.145413 -2.104243 -1.697326 36 1 0 -1.793424 -2.677841 -1.364713 37 1 0 -0.405326 -3.484090 -0.612457 38 1 0 -1.056707 1.232894 -1.319148 39 1 0 -2.797724 0.074422 -2.524082 40 1 0 -5.986096 -1.444418 0.944397 41 1 0 -5.196009 -0.299726 -3.123032 42 1 0 -3.543961 2.261836 2.296359 43 1 0 3.083538 -1.339326 3.204850 44 1 0 -2.698138 4.503503 -1.110951 45 1 0 5.101922 -0.923710 2.286726 46 1 0 3.099313 -0.127548 -1.429616 47 1 0 7.236903 -0.227435 1.298223 48 1 0 5.255665 0.571090 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601777 4.267222 6.291716 0.000000 5 N 5.064544 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329908 8.709045 3.119501 4.804402 7 N 5.922105 4.727464 6.523661 2.775369 1.349415 8 N 7.145117 4.948473 6.340059 4.780374 2.188069 9 N 9.346512 12.841549 15.776960 9.537482 11.084805 10 C 3.853962 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662125 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091205 6.377398 2.814711 5.019898 15 C 1.747557 4.142852 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251814 9.965665 4.387436 5.650152 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946313 3.793660 6.066206 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127955 5.860861 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630058 11.123665 5.183634 6.606400 25 C 7.063508 5.353430 6.575904 4.015153 2.087647 26 C 4.700494 8.715648 12.425768 6.547300 7.726266 27 C 4.971126 8.060526 11.066327 4.908042 6.696169 28 C 6.074675 9.991019 13.529662 7.470371 8.746844 29 C 6.288426 9.423007 12.287116 6.078145 7.848180 30 C 6.761767 10.313798 13.471496 7.272874 8.805546 31 C 8.186358 11.703981 14.730737 8.498297 10.043476 32 H 2.768738 2.335918 6.067358 3.302529 4.099693 33 H 3.269611 3.890121 7.435275 2.588982 2.072531 34 H 3.396708 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948879 6.933138 2.526414 5.187009 36 H 4.785418 3.902695 5.441943 3.101063 5.164690 37 H 3.825399 4.598875 7.061583 3.844149 5.932442 38 H 5.198062 4.597157 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850990 3.417578 6.092144 4.873802 2.130833 43 H 2.446576 6.811829 11.101192 6.171680 6.683349 44 H 7.998431 6.355020 7.067238 4.609480 3.128838 45 H 4.431604 8.686007 12.661356 7.040524 7.963698 46 H 4.900507 7.444321 10.145077 3.985718 6.049803 47 H 6.774614 10.846686 14.521965 8.507371 9.648223 48 H 7.112147 9.903579 12.408737 6.237571 8.161441 6 7 8 9 10 6 N 0.000000 7 N 5.086062 0.000000 8 N 6.956610 2.253000 0.000000 9 N 7.607158 10.693227 12.691167 0.000000 10 C 3.226059 2.969900 4.486494 10.375142 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577090 2.425098 3.605136 10.424050 1.545775 13 C 4.665945 3.410361 4.382628 11.816234 1.533408 14 C 3.019360 5.376067 7.007817 10.088355 2.549511 15 C 1.297960 4.884286 6.486737 8.866183 2.552972 16 C 5.516724 4.293472 4.650961 12.916634 2.574844 17 C 5.491902 3.694710 4.702146 12.207955 2.546485 18 C 1.376248 5.983499 7.751183 6.861506 4.433051 19 C 6.846422 5.213524 5.193974 14.212599 3.864356 20 C 6.826895 4.719137 5.237671 13.560920 3.841579 21 C 6.050135 2.196917 1.323096 12.277682 3.593240 22 C 2.313746 6.462280 7.934660 7.770162 4.805992 23 C 7.388677 5.366278 5.446557 14.482743 4.329510 24 C 2.452232 6.701650 8.602764 5.392137 5.542892 25 C 6.395498 1.322852 1.352428 11.736273 4.116249 26 C 3.741237 7.872402 9.663685 4.830544 6.827982 27 C 2.827723 6.519323 8.600077 4.831874 5.607091 28 C 4.875227 8.733934 10.593208 3.508965 7.927538 29 C 4.212376 7.531714 9.628866 3.510028 6.899299 30 C 5.068370 8.585679 10.581460 2.591095 7.963278 31 C 6.462915 9.718730 11.720747 1.162525 9.281017 32 H 3.327819 4.960440 6.080941 10.933113 2.142563 33 H 2.960797 2.729209 4.163566 9.448651 2.159093 34 H 4.056032 3.300537 3.916810 11.104313 2.193421 35 H 2.787446 5.284390 7.157586 9.302820 2.826533 36 H 4.057031 5.498806 6.957195 11.052082 2.764091 37 H 3.253385 6.381018 7.967713 10.130464 3.498705 38 H 3.781093 1.923716 4.052785 9.710367 1.932044 39 H 5.263833 3.546747 4.945096 11.505359 2.707553 40 H 7.578886 6.048420 5.746326 15.052521 4.727222 41 H 7.568760 5.297087 5.826758 13.970373 4.711690 42 H 6.400974 3.226019 2.151955 12.884519 4.001871 43 H 3.357589 7.319369 8.675441 7.741403 5.824769 44 H 7.099267 2.102362 2.149127 11.899164 4.950428 45 H 4.104648 8.275014 9.908393 5.631970 7.117394 46 H 2.446317 5.786331 7.946969 5.651977 4.828373 47 H 5.842012 9.678473 11.461759 3.490787 8.905496 48 H 4.841936 7.678429 9.835767 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819916 4.485909 17 C 3.567537 3.637308 1.396232 3.625457 4.913842 18 C 3.671718 4.443012 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823458 20 C 4.741486 4.802046 2.440923 4.679932 6.166444 21 C 4.894420 2.531226 3.605675 6.109153 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565985 7.039514 5.325348 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166255 6.698381 8.332604 6.601822 4.727231 27 C 5.216369 5.823894 7.054958 5.366526 4.118810 28 C 7.357299 7.827930 9.436249 7.675446 5.974248 29 C 6.578294 7.091307 8.324558 6.637839 5.503837 30 C 7.539264 8.004401 9.437789 7.695825 6.303773 31 C 8.913465 9.327035 10.736864 9.001217 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577591 34 H 2.761542 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084341 3.426256 5.615291 6.464017 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083814 2.871087 3.914106 6.384890 5.612512 43 H 4.945661 5.448419 7.188405 5.796429 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869373 8.599111 6.911011 4.857618 46 H 4.562621 5.229516 6.210443 4.602973 3.710317 47 H 8.297154 8.727905 10.419691 8.651803 6.871307 48 H 7.041766 7.527633 8.575417 6.965480 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736474 4.287127 6.820661 4.493864 4.968104 22 C 6.653916 7.288712 1.372863 8.006424 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912108 7.791933 1.469603 9.262373 9.160180 25 C 4.871493 4.318856 7.248282 5.537533 5.044200 26 C 9.122900 9.148625 2.509623 10.487859 10.513872 27 C 8.113220 7.573743 2.480287 9.413067 8.944092 28 C 10.318465 10.142676 3.778293 11.675635 11.520576 29 C 9.433829 8.741770 3.759709 10.716428 10.101462 30 C 10.463305 9.965837 4.270439 11.784951 11.338935 31 C 11.808575 11.183247 5.698989 13.115595 12.546375 32 H 2.737040 3.851303 4.306125 3.966277 4.817534 33 H 4.135216 4.487857 3.620953 5.466216 5.743501 34 H 2.891718 4.126244 4.777532 4.168834 5.120369 35 H 4.553605 3.838187 4.086078 5.572330 4.988973 36 H 3.356489 2.997682 5.341056 4.137364 3.839469 37 H 4.534308 4.626661 4.294593 5.495211 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665865 4.780485 7.093596 4.351208 5.340947 43 H 7.572332 8.327946 2.219235 8.914220 9.580807 44 H 5.757949 4.867454 7.953625 6.318820 5.497746 45 H 9.245013 9.539574 2.743362 10.613040 10.879462 46 H 7.351393 6.614985 2.666938 8.605739 7.973209 47 H 11.249327 11.172310 4.654271 12.615557 12.549181 48 H 9.774625 8.825226 4.627522 11.001997 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036212 8.844039 0.000000 24 C 7.816080 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589256 7.943974 0.000000 26 C 8.863039 3.026007 11.097041 1.402629 9.064712 27 C 7.977569 3.773731 9.755369 1.402182 7.751297 28 C 9.901507 4.408750 12.200888 2.424060 9.890141 29 C 9.114518 4.955439 10.989121 2.424701 8.696915 30 C 10.019951 5.215677 12.157197 2.801043 9.726747 31 C 11.246951 6.620589 13.427234 4.229613 10.804047 32 H 4.930573 4.211798 4.837608 5.685544 6.023354 33 H 3.203504 3.816097 6.126254 4.646939 3.869983 34 H 2.644976 4.592446 5.110263 6.042212 4.134002 35 H 6.390871 4.862536 5.727417 4.886720 6.512242 36 H 6.128962 5.779471 4.315683 6.388862 6.559179 37 H 6.991046 4.636389 5.931116 5.351716 7.578699 38 H 3.677387 5.656744 5.119683 5.614992 3.141403 39 H 4.677426 7.270708 3.372761 7.413559 4.267018 40 H 5.003102 8.507864 2.161972 9.978240 6.284227 41 H 5.755409 9.427341 2.144303 9.832595 5.512394 42 H 1.081213 6.934017 5.131905 8.204501 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461793 44 H 3.134150 8.477146 6.176377 8.508753 1.081417 45 H 9.016633 2.729468 11.340674 2.164275 9.445068 46 H 7.369807 4.037324 8.850015 2.145964 7.037020 47 H 10.756243 5.069346 13.191305 3.407429 10.805179 48 H 9.440284 5.897362 11.142510 3.408302 8.796342 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516130 8.388235 33 H 5.724735 4.959231 6.826975 6.196970 7.035124 34 H 7.067269 6.504685 8.287817 7.812285 8.621881 35 H 6.224134 4.673027 7.163241 5.859148 7.011351 36 H 7.682964 6.353539 8.740562 7.592824 8.705903 37 H 6.511211 5.540307 7.606927 6.790554 7.733322 38 H 6.937306 5.272641 7.792672 6.348977 7.540680 39 H 8.799837 7.016085 9.685938 8.091636 9.375341 40 H 11.144916 10.237293 12.381622 11.568078 12.580700 41 H 11.211658 9.485830 12.145387 10.565208 11.855812 42 H 9.183106 8.526870 10.302003 9.719784 10.551017 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628674 8.166189 10.342526 8.990590 10.053486 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352636 3.259403 0.000000 34 H 9.983707 2.602148 1.779798 0.000000 35 H 8.252692 3.058808 4.254768 4.738209 0.000000 36 H 9.984346 2.498501 4.713484 4.524662 1.776397 37 H 9.041623 2.475764 4.854599 4.871503 1.774394 38 H 8.708371 4.031755 2.590986 3.460236 3.479936 39 H 10.524015 4.309878 4.524475 4.584989 3.530560 40 H 13.938087 4.492686 6.144220 4.648776 6.444196 41 H 13.000192 5.796709 6.597035 6.121140 5.549544 42 H 11.824308 4.890384 3.588088 2.544640 6.823657 43 H 6.630903 5.145045 4.654733 5.372546 5.919675 44 H 11.034015 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837141 5.914348 7.076201 6.693344 46 H 4.596624 5.569429 4.485393 6.007395 3.808837 47 H 2.673788 8.950452 7.708634 9.122308 8.185005 48 H 2.674430 8.045499 6.697118 8.343822 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150826 4.694772 2.413517 0.000000 40 H 4.942856 6.142399 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392827 7.164350 4.507443 5.345868 4.639843 43 H 6.815959 5.598573 6.650151 8.331182 9.347672 44 H 7.242555 8.325090 3.665313 4.650120 7.100203 45 H 7.997236 6.729828 7.455332 9.302932 11.181106 46 H 5.517887 4.921038 4.374415 6.001141 9.482339 47 H 9.728439 8.524093 8.818569 10.742201 13.283597 48 H 7.835699 7.199004 6.444915 8.069143 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472525 7.597202 0.000000 44 H 5.775711 4.165362 9.283995 0.000000 45 H 11.649130 9.214070 2.256006 10.091570 0.000000 46 H 8.468156 7.982802 4.790296 7.426884 4.295989 47 H 13.195834 11.109445 4.703400 11.264587 2.453586 48 H 10.510205 10.134632 6.341532 8.971577 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337432866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2547 2105. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000609 -0.000002717 -0.000001894 2 9 0.000000429 -0.000002014 -0.000000278 3 9 -0.000000182 0.000001281 0.000000403 4 8 -0.000000269 0.000001275 0.000000564 5 7 -0.000000033 -0.000000786 0.000002776 6 7 0.000000071 -0.000000223 -0.000001335 7 7 -0.000000113 0.000000323 0.000003380 8 7 -0.000000005 -0.000001018 0.000004939 9 7 -0.000000311 0.000002072 -0.000000751 10 6 0.000000034 0.000000091 0.000000199 11 6 0.000000168 -0.000000369 -0.000001417 12 6 0.000000198 -0.000001184 0.000001229 13 6 0.000000029 0.000000387 0.000000368 14 6 -0.000000114 0.000000956 -0.000002408 15 6 0.000000134 -0.000000956 -0.000001463 16 6 -0.000000014 -0.000000677 -0.000000043 17 6 -0.000000454 0.000001763 0.000000419 18 6 0.000000470 -0.000001039 -0.000001445 19 6 0.000000019 -0.000000377 -0.000000119 20 6 -0.000000518 0.000002038 0.000000663 21 6 0.000000198 -0.000001606 0.000003554 22 6 0.000000509 -0.000002459 -0.000001851 23 6 -0.000000153 0.000000971 0.000000453 24 6 0.000000148 -0.000000403 -0.000001349 25 6 -0.000000154 0.000000280 0.000004555 26 6 0.000000124 -0.000001189 -0.000001646 27 6 -0.000000170 0.000000965 -0.000000792 28 6 0.000000130 -0.000000550 -0.000001436 29 6 -0.000000306 0.000001634 -0.000000746 30 6 -0.000000024 0.000000917 -0.000001120 31 6 -0.000000442 0.000001481 -0.000000767 32 1 0.000000275 -0.000001177 -0.000001724 33 1 0.000000223 -0.000001290 0.000001267 34 1 0.000000393 -0.000002165 0.000000920 35 1 -0.000000286 0.000001783 -0.000002124 36 1 -0.000000205 0.000001368 -0.000002390 37 1 -0.000000009 0.000000624 -0.000003544 38 1 -0.000000333 0.000001366 0.000001637 39 1 -0.000000501 0.000002594 0.000000741 40 1 0.000000292 -0.000001226 -0.000000197 41 1 -0.000000624 0.000003138 0.000000876 42 1 0.000000427 -0.000002572 0.000003195 43 1 0.000000709 -0.000003335 -0.000002002 44 1 -0.000000393 0.000001094 0.000005457 45 1 0.000000530 -0.000002264 -0.000001982 46 1 -0.000000283 0.000001603 -0.000000716 47 1 0.000000306 -0.000001151 -0.000001645 48 1 -0.000000531 0.000002743 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000036 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= -6.23D-11 DEPred=-4.36D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.22133110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73989 0.26011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 -0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 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0.00049 D114 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.781084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704270 2.570922 2 9 0 -3.564822 -1.109990 1.739307 3 9 0 -6.999547 -1.094729 -1.432827 4 8 0 -0.861947 0.278074 -1.256845 5 7 0 -2.124843 2.034348 0.723245 6 7 0 1.547885 -1.024377 0.235680 7 7 0 -1.821431 2.733852 -0.390108 8 7 0 -3.503574 3.733387 0.726733 9 7 0 8.642980 0.946329 -1.673454 10 6 0 -1.552120 -0.212989 -0.137298 11 6 0 -0.886018 -1.565473 0.263593 12 6 0 -1.425663 0.802115 1.021578 13 6 0 -3.028446 -0.454666 -0.474034 14 6 0 -0.803081 -2.517100 -0.931035 15 6 0 0.477279 -1.386072 0.874177 16 6 0 -3.962272 -0.887631 0.467554 17 6 0 -3.505736 -0.250979 -1.770248 18 6 0 2.648437 -0.970082 1.060239 19 6 0 -5.297760 -1.109813 0.177552 20 6 0 -4.837582 -0.460819 -2.112659 21 6 0 -3.129655 2.640719 1.372367 22 6 0 2.400715 -1.306935 2.367877 23 6 0 -5.712828 -0.887143 -1.126583 24 6 0 3.943320 -0.567491 0.493730 25 6 0 -2.678063 3.740847 -0.344499 26 6 0 5.121886 -0.592210 1.253822 27 6 0 4.010145 -0.145540 -0.841787 28 6 0 6.330831 -0.203689 0.702311 29 6 0 5.214321 0.244626 -1.404743 30 6 0 6.383954 0.218537 -0.633795 31 6 0 7.629345 0.619702 -1.207275 32 1 0 -1.529999 -2.010454 1.028553 33 1 0 -0.367227 1.031185 1.170273 34 1 0 -1.840328 0.404088 1.947708 35 1 0 -0.145409 -2.104219 -1.697328 36 1 0 -1.793416 -2.677829 -1.364713 37 1 0 -0.405310 -3.484072 -0.612464 38 1 0 -1.056709 1.232915 -1.319128 39 1 0 -2.797716 0.074443 -2.524078 40 1 0 -5.986095 -1.444442 0.944375 41 1 0 -5.195996 -0.299715 -3.123042 42 1 0 -3.543998 2.261812 2.296365 43 1 0 3.083539 -1.339291 3.204855 44 1 0 -2.698162 4.503512 -1.110919 45 1 0 5.101921 -0.923661 2.286737 46 1 0 3.099328 -0.127596 -1.429635 47 1 0 7.236906 -0.227411 1.298226 48 1 0 5.255684 0.571016 -2.438509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601764 4.267222 6.291716 0.000000 5 N 5.064527 3.604550 6.180817 2.932602 0.000000 6 N 2.560083 5.329916 8.709045 3.119503 4.804419 7 N 5.922086 4.727467 6.523663 2.775371 1.349415 8 N 7.145102 4.948471 6.340050 4.780372 2.188069 9 N 9.346512 12.841566 15.776960 9.537493 11.084853 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662110 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915733 4.091198 6.377392 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965667 4.387433 5.650165 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946299 3.793657 6.066197 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127945 5.860858 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630070 11.123666 5.183636 6.606424 25 C 7.063490 5.353430 6.575902 4.015152 2.087647 26 C 4.700494 8.715657 12.425769 6.547296 7.726279 27 C 4.971127 8.060543 11.066328 4.908055 6.696216 28 C 6.074675 9.991031 13.529662 7.470371 8.746867 29 C 6.288426 9.423025 12.287116 6.078159 7.848233 30 C 6.761767 10.313813 13.471496 7.272882 8.805586 31 C 8.186359 11.703998 14.730737 8.498306 10.043521 32 H 2.768740 2.335917 6.067363 3.302529 4.099692 33 H 3.269590 3.890122 7.435274 2.588981 2.072530 34 H 3.396696 2.304288 6.347598 3.352949 2.058642 35 H 4.379231 4.948872 6.933126 2.526415 5.187009 36 H 4.785424 3.902684 5.441934 3.101070 5.164690 37 H 3.825413 4.598871 7.061580 3.844150 5.932442 38 H 5.198046 4.597158 6.383429 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852154 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850979 3.417572 6.092131 4.873799 2.130833 43 H 2.446576 6.811837 11.101195 6.171669 6.683343 44 H 7.998412 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686014 12.661356 7.040515 7.963695 46 H 4.900508 7.444339 10.145079 3.985740 6.049864 47 H 6.774614 10.846696 14.521965 8.507368 9.648238 48 H 7.112148 9.903598 12.408738 6.237591 8.161507 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.956629 2.253000 0.000000 9 N 7.607157 10.693274 12.691232 0.000000 10 C 3.226065 2.969901 4.486492 10.375156 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577107 2.425098 3.605136 10.424086 1.545775 13 C 4.665949 3.410363 4.382622 11.816243 1.533407 14 C 3.019353 5.376070 7.007813 10.088339 2.549511 15 C 1.297959 4.884286 6.486740 8.866182 2.552972 16 C 5.516729 4.293474 4.650956 12.916645 2.574844 17 C 5.491902 3.694711 4.702137 12.207958 2.546485 18 C 1.376248 5.983507 7.751199 6.861505 4.433054 19 C 6.846426 5.213527 5.193967 14.212607 3.864356 20 C 6.826895 4.719139 5.237661 13.560919 3.841579 21 C 6.050154 2.196917 1.323096 12.277741 3.593237 22 C 2.313746 6.462271 7.934660 7.770163 4.805988 23 C 7.388677 5.366281 5.446548 14.482745 4.329510 24 C 2.452232 6.701670 8.602794 5.392137 5.542899 25 C 6.395514 1.322852 1.352428 11.736331 4.116249 26 C 3.741237 7.872410 9.663703 4.830544 6.827985 27 C 2.827722 6.519370 8.600134 4.831874 5.607107 28 C 4.875228 8.733951 10.593238 3.508965 7.927544 29 C 4.212375 7.531768 9.628932 3.510028 6.899315 30 C 5.068370 8.585716 10.581512 2.591095 7.963290 31 C 6.462915 9.718773 11.720806 1.162525 9.281030 32 H 3.327818 4.960440 6.080937 10.933111 2.142563 33 H 2.960820 2.729207 4.163567 9.448694 2.159093 34 H 4.056050 3.300537 3.916810 11.104350 2.193421 35 H 2.787441 5.284392 7.157582 9.302806 2.826531 36 H 4.057026 5.498812 6.957189 11.052068 2.764093 37 H 3.253372 6.381020 7.967710 10.130435 3.498705 38 H 3.781099 1.923717 4.052784 9.710389 1.932044 39 H 5.263832 3.546747 4.945087 11.505359 2.707554 40 H 7.578890 6.048422 5.746320 15.052530 4.727222 41 H 7.568758 5.297088 5.826746 13.970368 4.711690 42 H 6.400995 3.226019 2.151955 12.884580 4.001866 43 H 3.357589 7.319357 8.675437 7.741404 5.824764 44 H 7.099282 2.102362 2.149127 11.899223 4.950428 45 H 4.104649 8.275004 9.908393 5.631970 7.117391 46 H 2.446316 5.786395 7.947039 5.651977 4.828395 47 H 5.842012 9.678482 11.461781 3.490787 8.905499 48 H 4.841935 7.678499 9.835849 3.492842 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567538 3.637307 1.396233 3.625455 4.913841 18 C 3.671718 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936744 5.566006 7.039519 5.325341 3.581655 25 C 5.633670 3.474309 4.212111 6.559076 6.142203 26 C 6.166255 6.698393 8.332605 6.601820 4.727231 27 C 5.216368 5.823933 7.054968 5.366508 4.118810 28 C 7.357299 7.827949 9.436252 7.675441 5.974248 29 C 6.578293 7.091348 8.324569 6.637820 5.503836 30 C 7.539263 8.004432 9.437797 7.695813 6.303773 31 C 8.913465 9.327070 10.736872 9.001202 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830886 4.230411 3.119045 35 H 2.164246 4.180703 3.539686 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615282 6.464019 41 H 5.625598 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612517 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352987 6.869373 8.599109 6.911017 4.857619 46 H 4.562619 5.229565 6.210456 4.602947 3.710316 47 H 8.297154 8.727918 10.419693 8.651801 6.871307 48 H 7.041764 7.527683 8.575430 6.965455 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811947 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287118 6.820679 4.493857 4.968094 22 C 6.653920 7.288710 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912115 7.791933 1.469603 9.262378 9.160179 25 C 4.871492 4.318852 7.248293 5.537532 5.044196 26 C 9.122906 9.148623 2.509623 10.487864 10.513869 27 C 8.113231 7.573746 2.480287 9.413075 8.944093 28 C 10.318472 10.142675 3.778293 11.675640 11.520574 29 C 9.433841 8.741774 3.759709 10.716437 10.101463 30 C 10.463315 9.965839 4.270439 11.784958 11.338934 31 C 11.808585 11.183249 5.698989 13.115602 12.546375 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743500 34 H 2.891719 4.126244 4.777547 4.168835 5.120368 35 H 4.553596 3.838178 4.086076 5.572319 4.988963 36 H 3.356479 2.997683 5.341053 4.137353 3.839467 37 H 4.534305 4.626661 4.294584 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665856 4.780474 7.093617 4.351196 5.340934 43 H 7.572336 8.327943 2.219235 8.914225 9.580805 44 H 5.757949 4.867451 7.953634 6.318821 5.497744 45 H 9.245016 9.539570 2.743362 10.613043 10.879459 46 H 7.351406 6.614992 2.666938 8.605747 7.973211 47 H 11.249333 11.172307 4.654271 12.615561 12.549178 48 H 9.774639 8.825233 4.627522 11.002006 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036203 8.844041 0.000000 24 C 7.816111 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589253 7.943999 0.000000 26 C 8.863059 3.026007 11.097042 1.402629 9.064723 27 C 7.977623 3.773731 9.755372 1.402182 7.751350 28 C 9.901537 4.408750 12.200889 2.424060 9.890164 29 C 9.114578 4.955439 10.989125 2.424701 8.696976 30 C 10.020000 5.215677 12.157199 2.801044 9.726793 31 C 11.247006 6.620590 13.427236 4.229613 10.804100 32 H 4.930569 4.211798 4.837612 5.685543 6.023353 33 H 3.203506 3.816093 6.126253 4.646966 3.869982 34 H 2.644976 4.592449 5.110264 6.042235 4.134002 35 H 6.390867 4.862541 5.727406 4.886714 6.512241 36 H 6.128956 5.779473 4.315676 6.388856 6.559180 37 H 6.991042 4.636393 5.931113 5.351701 7.578699 38 H 3.677386 5.656733 5.119683 5.614999 3.141403 39 H 4.677418 7.270702 3.372761 7.413556 4.267014 40 H 5.003096 8.507870 2.161973 9.978247 6.284227 41 H 5.755399 9.427338 2.144303 9.832591 5.512389 42 H 1.081213 6.934024 5.131892 8.204534 3.148262 43 H 7.602781 1.080661 9.815390 2.947049 8.461784 44 H 3.134150 8.477138 6.176376 8.508776 1.081417 45 H 9.016636 2.729468 11.340674 2.164275 9.445061 46 H 7.369872 4.037325 8.850019 2.145964 7.037089 47 H 10.756265 5.069345 13.191305 3.407429 10.805194 48 H 9.440358 5.897363 11.142514 3.408302 8.796422 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805126 6.137530 8.072391 7.516127 8.388233 33 H 5.724749 4.959280 6.826997 6.197020 7.035162 34 H 7.067284 6.504722 8.287838 7.812325 8.621914 35 H 6.224135 4.673008 7.163238 5.859129 7.011340 36 H 7.682963 6.353524 8.740558 7.592807 8.705892 37 H 6.511205 5.540274 7.606915 6.790519 7.733297 38 H 6.937304 5.272666 7.792676 6.349005 7.540697 39 H 8.799832 7.016086 9.685934 8.091638 9.375340 40 H 11.144922 10.237302 12.381629 11.568087 12.580709 41 H 11.211653 9.485828 12.145382 10.565205 11.855808 42 H 9.183130 8.526923 10.302037 9.719845 10.551068 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628683 8.166242 10.342547 8.990653 10.053531 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352677 3.259401 0.000000 34 H 9.983743 2.602145 1.779798 0.000000 35 H 8.252679 3.058808 4.254774 4.738210 0.000000 36 H 9.984334 2.498499 4.713487 4.524659 1.776397 37 H 9.041596 2.475765 4.854601 4.871503 1.774394 38 H 8.708391 4.031755 2.590984 3.460236 3.479937 39 H 10.524014 4.309882 4.524474 4.584989 3.530554 40 H 13.938095 4.492688 6.144220 4.648776 6.444184 41 H 13.000187 5.796715 6.597034 6.121139 5.549534 42 H 11.824365 4.890378 3.588091 2.544640 6.823651 43 H 6.630904 5.145045 4.654726 5.372547 5.919681 44 H 11.034069 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914347 7.076205 6.693352 46 H 4.596624 5.569426 4.485454 6.007440 3.808808 47 H 2.673788 8.950452 7.708649 9.122324 8.185006 48 H 2.674430 8.045496 6.697178 8.343869 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813903 0.000000 39 H 3.150833 4.694774 2.413517 0.000000 40 H 4.942842 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392816 7.164345 4.507441 5.345858 4.639832 43 H 6.815961 5.598579 6.650138 8.331175 9.347679 44 H 7.242558 8.325091 3.665314 4.650117 7.100204 45 H 7.997241 6.729834 7.455321 9.302925 11.181111 46 H 5.517866 4.920995 4.374454 6.001146 9.482348 47 H 9.728437 8.524086 8.818568 10.742195 13.283604 48 H 7.835677 7.198961 6.444954 8.069148 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775708 4.165362 9.283983 0.000000 45 H 11.649125 9.214078 2.256003 10.091560 0.000000 46 H 8.468155 7.982865 4.790297 7.426954 4.295989 47 H 13.195828 11.109473 4.703399 11.264599 2.453585 48 H 10.510203 10.134704 6.341533 8.971660 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332765169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3194 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002761 -0.000001925 2 9 0.000000392 -0.000001982 -0.000000400 3 9 -0.000000274 0.000001264 0.000000414 4 8 -0.000000283 0.000001285 0.000000567 5 7 0.000000178 -0.000000961 0.000002679 6 7 0.000000183 -0.000000191 -0.000001352 7 7 -0.000000185 0.000000327 0.000003351 8 7 0.000000067 -0.000000859 0.000004704 9 7 -0.000000399 0.000002067 -0.000000704 10 6 -0.000000015 0.000000061 0.000000156 11 6 0.000000063 -0.000000301 -0.000001372 12 6 0.000000162 -0.000001116 0.000001267 13 6 -0.000000128 0.000000394 0.000000143 14 6 -0.000000090 0.000000909 -0.000002447 15 6 0.000000254 -0.000000972 -0.000001407 16 6 0.000000142 -0.000000688 0.000000082 17 6 -0.000000328 0.000001740 0.000000617 18 6 0.000000090 -0.000001089 -0.000001526 19 6 0.000000169 -0.000000392 0.000000141 20 6 -0.000000406 0.000002072 0.000000620 21 6 0.000000179 -0.000001541 0.000003589 22 6 0.000000601 -0.000002456 -0.000001783 23 6 -0.000000256 0.000001009 0.000000205 24 6 0.000000131 -0.000000419 -0.000001315 25 6 -0.000000280 0.000000261 0.000004771 26 6 0.000000361 -0.000001196 -0.000001583 27 6 -0.000000193 0.000001038 -0.000000983 28 6 0.000000162 -0.000000576 -0.000001400 29 6 -0.000000333 0.000001663 -0.000000762 30 6 -0.000000187 0.000000862 -0.000000989 31 6 -0.000000171 0.000001544 -0.000000900 32 1 0.000000282 -0.000001156 -0.000001732 33 1 0.000000217 -0.000001280 0.000001273 34 1 0.000000393 -0.000002180 0.000000922 35 1 -0.000000280 0.000001794 -0.000002118 36 1 -0.000000193 0.000001382 -0.000002383 37 1 -0.000000016 0.000000621 -0.000003527 38 1 -0.000000312 0.000001351 0.000001628 39 1 -0.000000537 0.000002564 0.000000777 40 1 0.000000212 -0.000001239 -0.000000194 41 1 -0.000000655 0.000003128 0.000000869 42 1 0.000000396 -0.000002611 0.000003290 43 1 0.000000719 -0.000003333 -0.000001989 44 1 -0.000000370 0.000001039 0.000005470 45 1 0.000000501 -0.000002296 -0.000001974 46 1 -0.000000297 0.000001611 -0.000000674 47 1 0.000000277 -0.000001163 -0.000001686 48 1 -0.000000532 0.000002773 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000025 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= 5.18D-11 DEPred=-9.78D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.04955099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. 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 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 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0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.676418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704306 2.570915 2 9 0 -3.564817 -1.109974 1.739317 3 9 0 -6.999558 -1.094715 -1.432799 4 8 0 -0.861949 0.278051 -1.256861 5 7 0 -2.124821 2.034347 0.723225 6 7 0 1.547880 -1.024383 0.235681 7 7 0 -1.821413 2.733839 -0.390137 8 7 0 -3.503534 3.733401 0.726714 9 7 0 8.642963 0.946387 -1.673431 10 6 0 -1.552119 -0.213000 -0.137306 11 6 0 -0.886023 -1.565485 0.263590 12 6 0 -1.425649 0.802111 1.021562 13 6 0 -3.028448 -0.454671 -0.474032 14 6 0 -0.803090 -2.517118 -0.931034 15 6 0 0.477275 -1.386088 0.874174 16 6 0 -3.962272 -0.887622 0.467564 17 6 0 -3.505744 -0.250991 -1.770246 18 6 0 2.648432 -0.970096 1.060239 19 6 0 -5.297763 -1.109798 0.177571 20 6 0 -4.837593 -0.460825 -2.112648 21 6 0 -3.129620 2.640734 1.372353 22 6 0 2.400713 -1.306965 2.367873 23 6 0 -5.712836 -0.887135 -1.126564 24 6 0 3.943313 -0.567492 0.493734 25 6 0 -2.678034 3.740844 -0.344527 26 6 0 5.121882 -0.592233 1.253819 27 6 0 4.010132 -0.145504 -0.841772 28 6 0 6.330826 -0.203698 0.702313 29 6 0 5.214305 0.244677 -1.404723 30 6 0 6.383942 0.218566 -0.633781 31 6 0 7.629330 0.619747 -1.207255 32 1 0 -1.530007 -2.010460 1.028552 33 1 0 -0.367210 1.031174 1.170250 34 1 0 -1.840312 0.404092 1.947696 35 1 0 -0.145414 -2.104244 -1.697326 36 1 0 -1.793425 -2.677842 -1.364713 37 1 0 -0.405327 -3.484092 -0.612457 38 1 0 -1.056706 1.232893 -1.319150 39 1 0 -2.797725 0.074420 -2.524082 40 1 0 -5.986096 -1.444416 0.944400 41 1 0 -5.196011 -0.299727 -3.123031 42 1 0 -3.543957 2.261839 2.296358 43 1 0 3.083538 -1.339328 3.204850 44 1 0 -2.698134 4.503503 -1.110953 45 1 0 5.101922 -0.923714 2.286725 46 1 0 3.099312 -0.127544 -1.429614 47 1 0 7.236903 -0.227437 1.298223 48 1 0 5.255663 0.571096 -2.438480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601778 4.267222 6.291716 0.000000 5 N 5.064545 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329907 8.709045 3.119501 4.804400 7 N 5.922106 4.727465 6.523661 2.775369 1.349415 8 N 7.145118 4.948474 6.340062 4.780374 2.188069 9 N 9.346512 12.841548 15.776960 9.537482 11.084800 10 C 3.853962 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662126 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915724 4.091205 6.377399 2.814711 5.019898 15 C 1.747557 4.142851 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251813 9.965665 4.387436 5.650151 19 C 6.530188 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650504 21 C 5.946314 3.793661 6.066207 4.199686 1.341154 22 C 1.711045 6.001785 10.141758 5.127956 5.860861 23 C 7.489514 3.588442 1.338851 4.990566 4.983034 24 C 3.976363 7.630057 11.123665 5.183634 6.606397 25 C 7.063509 5.353431 6.575906 4.015153 2.087647 26 C 4.700494 8.715647 12.425768 6.547300 7.726265 27 C 4.971126 8.060525 11.066327 4.908041 6.696164 28 C 6.074675 9.991018 13.529662 7.470371 8.746842 29 C 6.288426 9.423006 12.287116 6.078144 7.848175 30 C 6.761767 10.313797 13.471496 7.272874 8.805542 31 C 8.186359 11.703980 14.730737 8.498296 10.043472 32 H 2.768738 2.335918 6.067358 3.302529 4.099694 33 H 3.269612 3.890121 7.435275 2.588982 2.072531 34 H 3.396709 2.304286 6.347597 3.352949 2.058642 35 H 4.379222 4.948879 6.933139 2.526414 5.187009 36 H 4.785418 3.902696 5.441943 3.101062 5.164691 37 H 3.825399 4.598875 7.061584 3.844149 5.932442 38 H 5.198063 4.597158 6.383429 0.976490 2.440183 39 H 6.457649 4.490856 4.495906 2.322616 3.852157 40 H 6.933464 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850991 3.417580 6.092146 4.873802 2.130833 43 H 2.446576 6.811828 11.101191 6.171681 6.683349 44 H 7.998432 6.355021 7.067240 4.609480 3.128838 45 H 4.431604 8.686006 12.661355 7.040525 7.963697 46 H 4.900507 7.444320 10.145077 3.985716 6.049797 47 H 6.774614 10.846685 14.521965 8.507371 9.648221 48 H 7.112147 9.903577 12.408737 6.237570 8.161435 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956608 2.253000 0.000000 9 N 7.607158 10.693223 12.691160 0.000000 10 C 3.226058 2.969899 4.486495 10.375141 0.000000 11 C 2.493482 4.448202 5.928241 10.043064 1.560005 12 C 3.577088 2.425098 3.605136 10.424047 1.545775 13 C 4.665945 3.410361 4.382629 11.816233 1.533408 14 C 3.019360 5.376067 7.007818 10.088356 2.549511 15 C 1.297960 4.884286 6.486737 8.866183 2.552972 16 C 5.516724 4.293472 4.650963 12.916633 2.574844 17 C 5.491902 3.694710 4.702148 12.207955 2.546485 18 C 1.376248 5.983498 7.751181 6.861506 4.433050 19 C 6.846422 5.213525 5.193976 14.212598 3.864356 20 C 6.826896 4.719137 5.237673 13.560920 3.841579 21 C 6.050133 2.196917 1.323096 12.277676 3.593241 22 C 2.313746 6.462280 7.934660 7.770162 4.805992 23 C 7.388677 5.366279 5.446559 14.482743 4.329510 24 C 2.452232 6.701648 8.602761 5.392137 5.542891 25 C 6.395496 1.322852 1.352428 11.736267 4.116249 26 C 3.741237 7.872401 9.663682 4.830544 6.827982 27 C 2.827723 6.519318 8.600071 4.831874 5.607090 28 C 4.875227 8.733932 10.593204 3.508965 7.927538 29 C 4.212376 7.531709 9.628860 3.510028 6.899297 30 C 5.068370 8.585675 10.581455 2.591095 7.963277 31 C 6.462915 9.718725 11.720740 1.162525 9.281016 32 H 3.327819 4.960440 6.080942 10.933113 2.142563 33 H 2.960795 2.729209 4.163566 9.448648 2.159093 34 H 4.056030 3.300537 3.916810 11.104310 2.193421 35 H 2.787447 5.284389 7.157587 9.302822 2.826533 36 H 4.057032 5.498806 6.957196 11.052083 2.764091 37 H 3.253386 6.381017 7.967714 10.130467 3.498705 38 H 3.781092 1.923715 4.052785 9.710365 1.932044 39 H 5.263833 3.546747 4.945096 11.505359 2.707553 40 H 7.578886 6.048420 5.746329 15.052520 4.727223 41 H 7.568760 5.297087 5.826759 13.970374 4.711690 42 H 6.400973 3.226019 2.151955 12.884513 4.001871 43 H 3.357589 7.319370 8.675440 7.741403 5.824769 44 H 7.099266 2.102362 2.149127 11.899157 4.950428 45 H 4.104648 8.275014 9.908392 5.631970 7.117394 46 H 2.446317 5.786325 7.946963 5.651977 4.828371 47 H 5.842012 9.678471 11.461756 3.490787 8.905495 48 H 4.841936 7.678423 9.835759 3.492843 7.228838 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443011 5.903103 4.274511 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823457 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894421 2.531227 3.605676 6.109154 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565983 7.039514 5.325349 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166255 6.698380 8.332604 6.601822 4.727231 27 C 5.216369 5.823890 7.054958 5.366528 4.118810 28 C 7.357299 7.827928 9.436248 7.675447 5.974248 29 C 6.578294 7.091303 8.324557 6.637841 5.503837 30 C 7.539264 8.004398 9.437789 7.695826 6.303773 31 C 8.913465 9.327032 10.736863 9.001218 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830885 4.230412 3.119039 35 H 2.164246 4.180701 3.539694 1.090966 2.741552 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940330 40 H 5.146738 5.084341 3.426256 5.615291 6.464016 41 H 5.625597 5.710283 3.426299 5.386969 7.024529 42 H 5.083814 2.871087 3.914107 6.384891 5.612512 43 H 4.945662 5.448419 7.188405 5.796429 3.496690 44 H 6.481182 4.457258 5.009816 7.274110 6.979344 45 H 6.352986 6.869373 8.599111 6.911011 4.857618 46 H 4.562621 5.229512 6.210442 4.602975 3.710317 47 H 8.297154 8.727904 10.419691 8.651803 6.871307 48 H 7.041766 7.527628 8.575416 6.965482 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736475 4.287128 6.820659 4.493866 4.968105 22 C 6.653916 7.288713 1.372863 8.006424 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912107 7.791933 1.469603 9.262372 9.160181 25 C 4.871494 4.318857 7.248280 5.537535 5.044201 26 C 9.122900 9.148625 2.509623 10.487859 10.513872 27 C 8.113219 7.573743 2.480287 9.413067 8.944092 28 C 10.318465 10.142676 3.778293 11.675634 11.520577 29 C 9.433828 8.741770 3.759709 10.716428 10.101462 30 C 10.463305 9.965837 4.270439 11.784951 11.338935 31 C 11.808574 11.183247 5.698989 13.115594 12.546376 32 H 2.737039 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620951 5.466216 5.743501 34 H 2.891718 4.126244 4.777530 4.168834 5.120368 35 H 4.553606 3.838187 4.086078 5.572330 4.988974 36 H 3.356489 2.997682 5.341056 4.137365 3.839469 37 H 4.534309 4.626661 4.294593 5.495211 5.570969 38 H 4.016372 2.898825 4.923687 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665867 4.780486 7.093594 4.351210 5.340948 43 H 7.572332 8.327946 2.219235 8.914219 9.580807 44 H 5.757950 4.867454 7.953624 6.318822 5.497747 45 H 9.245013 9.539574 2.743362 10.613039 10.879462 46 H 7.351392 6.614985 2.666937 8.605738 7.973209 47 H 11.249326 11.172310 4.654271 12.615556 12.549181 48 H 9.774624 8.825226 4.627522 11.001996 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036214 8.844039 0.000000 24 C 7.816077 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589257 7.943971 0.000000 26 C 8.863037 3.026007 11.097041 1.402629 9.064710 27 C 7.977564 3.773730 9.755369 1.402182 7.751291 28 C 9.901504 4.408750 12.200888 2.424060 9.890138 29 C 9.114512 4.955438 10.989121 2.424701 8.696909 30 C 10.019947 5.215677 12.157197 2.801044 9.726742 31 C 11.246946 6.620589 13.427234 4.229613 10.804041 32 H 4.930574 4.211798 4.837608 5.685544 6.023355 33 H 3.203504 3.816097 6.126254 4.646937 3.869983 34 H 2.644977 4.592445 5.110263 6.042210 4.134003 35 H 6.390871 4.862536 5.727418 4.886721 6.512241 36 H 6.128963 5.779471 4.315684 6.388863 6.559180 37 H 6.991046 4.636389 5.931117 5.351718 7.578699 38 H 3.677387 5.656744 5.119683 5.614991 3.141403 39 H 4.677427 7.270708 3.372761 7.413559 4.267019 40 H 5.003104 8.507863 2.161972 9.978240 6.284229 41 H 5.755410 9.427341 2.144303 9.832595 5.512395 42 H 1.081213 6.934016 5.131907 8.204498 3.148262 43 H 7.602781 1.080661 9.815387 2.947048 8.461793 44 H 3.134150 8.477146 6.176378 8.508750 1.081417 45 H 9.016632 2.729468 11.340674 2.164275 9.445068 46 H 7.369801 4.037324 8.850015 2.145964 7.037014 47 H 10.756240 5.069346 13.191305 3.407429 10.805177 48 H 9.440277 5.897362 11.142510 3.408302 8.796334 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137533 8.072391 7.516130 8.388235 33 H 5.724733 4.959227 6.826973 6.196965 7.035120 34 H 7.067268 6.504682 8.287815 7.812282 8.621879 35 H 6.224134 4.673028 7.163241 5.859149 7.011352 36 H 7.682965 6.353540 8.740563 7.592825 8.705904 37 H 6.511211 5.540309 7.606928 6.790557 7.733324 38 H 6.937305 5.272638 7.792672 6.348974 7.540678 39 H 8.799838 7.016085 9.685939 8.091637 9.375341 40 H 11.144916 10.237293 12.381622 11.568077 12.580700 41 H 11.211659 9.485831 12.145388 10.565209 11.855813 42 H 9.183103 8.526865 10.301999 9.719779 10.551012 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628672 8.166183 10.342523 8.990583 10.053481 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352633 3.259404 0.000000 34 H 9.983704 2.602148 1.779799 0.000000 35 H 8.252693 3.058808 4.254767 4.738209 0.000000 36 H 9.984348 2.498501 4.713484 4.524663 1.776397 37 H 9.041625 2.475764 4.854599 4.871503 1.774394 38 H 8.708369 4.031755 2.590986 3.460236 3.479936 39 H 10.524015 4.309877 4.524475 4.584989 3.530561 40 H 13.938086 4.492685 6.144220 4.648776 6.444196 41 H 13.000192 5.796709 6.597035 6.121139 5.549545 42 H 11.824303 4.890385 3.588088 2.544641 6.823657 43 H 6.630903 5.145045 4.654733 5.372546 5.919675 44 H 11.034009 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837141 5.914348 7.076201 6.693344 46 H 4.596625 5.569429 4.485387 6.007391 3.808839 47 H 2.673788 8.950452 7.708632 9.122306 8.185006 48 H 2.674431 8.045499 6.697112 8.343818 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813902 0.000000 39 H 3.150825 4.694772 2.413518 0.000000 40 H 4.942857 6.142399 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392828 7.164351 4.507443 5.345868 4.639845 43 H 6.815958 5.598573 6.650151 8.331182 9.347671 44 H 7.242555 8.325090 3.665313 4.650121 7.100205 45 H 7.997236 6.729828 7.455333 9.302933 11.181106 46 H 5.517889 4.921041 4.374411 6.001141 9.482338 47 H 9.728439 8.524094 8.818568 10.742201 13.283596 48 H 7.835701 7.199007 6.444911 8.069143 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217771 0.000000 43 H 10.472525 7.597201 0.000000 44 H 5.775712 4.165362 9.283995 0.000000 45 H 11.649131 9.214069 2.256006 10.091569 0.000000 46 H 8.468157 7.982797 4.790295 7.426878 4.295988 47 H 13.195835 11.109442 4.703400 11.264585 2.453586 48 H 10.510206 10.134625 6.341532 8.971568 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337715247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2419 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000613 -0.000002736 -0.000001866 2 9 0.000000418 -0.000002018 -0.000000301 3 9 -0.000000221 0.000001269 0.000000388 4 8 -0.000000237 0.000001280 0.000000562 5 7 -0.000000044 -0.000000801 0.000002801 6 7 0.000000082 -0.000000266 -0.000001339 7 7 -0.000000070 0.000000299 0.000003418 8 7 -0.000000029 -0.000001029 0.000004901 9 7 -0.000000413 0.000002032 -0.000000710 10 6 -0.000000010 0.000000089 0.000000213 11 6 0.000000140 -0.000000383 -0.000001393 12 6 0.000000207 -0.000001173 0.000001234 13 6 -0.000000044 0.000000366 0.000000345 14 6 -0.000000125 0.000000947 -0.000002413 15 6 0.000000152 -0.000000890 -0.000001476 16 6 0.000000036 -0.000000645 -0.000000102 17 6 -0.000000391 0.000001757 0.000000505 18 6 0.000000416 -0.000001047 -0.000001467 19 6 0.000000063 -0.000000388 -0.000000070 20 6 -0.000000492 0.000002054 0.000000632 21 6 0.000000238 -0.000001617 0.000003522 22 6 0.000000498 -0.000002438 -0.000001844 23 6 -0.000000170 0.000000964 0.000000471 24 6 0.000000141 -0.000000400 -0.000001351 25 6 -0.000000200 0.000000318 0.000004601 26 6 0.000000135 -0.000001186 -0.000001655 27 6 -0.000000191 0.000000970 -0.000000792 28 6 0.000000112 -0.000000617 -0.000001257 29 6 -0.000000490 0.000001635 -0.000000835 30 6 -0.000000201 0.000000847 -0.000001010 31 6 -0.000000016 0.000001621 -0.000000957 32 1 0.000000300 -0.000001175 -0.000001731 33 1 0.000000211 -0.000001293 0.000001267 34 1 0.000000401 -0.000002144 0.000000896 35 1 -0.000000281 0.000001783 -0.000002131 36 1 -0.000000192 0.000001370 -0.000002386 37 1 -0.000000009 0.000000622 -0.000003547 38 1 -0.000000338 0.000001371 0.000001620 39 1 -0.000000515 0.000002597 0.000000745 40 1 0.000000283 -0.000001233 -0.000000196 41 1 -0.000000638 0.000003142 0.000000856 42 1 0.000000427 -0.000002565 0.000003186 43 1 0.000000713 -0.000003335 -0.000001994 44 1 -0.000000387 0.000001092 0.000005459 45 1 0.000000539 -0.000002260 -0.000001981 46 1 -0.000000264 0.000001604 -0.000000715 47 1 0.000000339 -0.000001143 -0.000001657 48 1 -0.000000501 0.000002752 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000045 Search for a local minimum. Step number 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= -4.18D-11 DEPred=-5.68D-12 R= 7.37D+00 Trust test= 7.37D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.00791574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 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-0.98775 D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 -0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00002 -0.00002 2.10649 D14 -2.09125 -0.00000 0.00000 -0.00002 -0.00002 -2.09127 D15 -0.03080 -0.00000 0.00000 -0.00002 -0.00002 -0.03082 D16 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00001 0.00001 -3.10403 D19 0.04491 -0.00000 0.00000 0.00001 0.00001 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91895 -0.00000 0.00000 -0.00001 -0.00001 -0.91897 D31 1.24784 -0.00000 0.00000 -0.00002 -0.00002 1.24782 D32 -2.98657 -0.00000 0.00000 -0.00002 -0.00002 -2.98659 D33 -2.98953 -0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22603 -0.00000 0.00000 -0.00001 -0.00001 1.22602 D36 1.17758 -0.00000 0.00000 -0.00001 -0.00001 1.17756 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 -0.00000 0.00000 -0.00001 -0.00001 -0.89006 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 -0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12604 0.00000 0.00000 -0.00001 -0.00001 1.12604 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06562 D57 -1.06837 0.00000 0.00000 -0.00000 -0.00000 -1.06837 D58 3.11266 0.00000 0.00000 -0.00000 -0.00000 3.11265 D59 1.02316 0.00000 0.00000 -0.00000 -0.00000 1.02315 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06352 -0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02598 D63 1.92545 -0.00000 0.00000 -0.00004 -0.00004 1.92542 D64 -1.24354 -0.00000 0.00000 -0.00004 -0.00004 -1.24357 D65 -2.17935 -0.00000 0.00000 -0.00004 -0.00004 -2.17939 D66 0.93485 -0.00000 0.00000 -0.00004 -0.00004 0.93481 D67 -0.11273 -0.00000 0.00000 -0.00004 -0.00004 -0.11277 D68 3.00146 -0.00000 0.00000 -0.00004 -0.00004 3.00143 D69 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 0.00000 0.00000 0.00001 0.00001 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05332 -0.00000 0.00000 -0.00002 -0.00002 -3.05335 D90 0.08878 -0.00000 0.00000 -0.00003 -0.00003 0.08875 D91 0.09217 -0.00000 0.00000 -0.00003 -0.00003 0.09214 D92 -3.04892 -0.00000 0.00000 -0.00003 -0.00003 -3.04895 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.239679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704230 2.570930 2 9 0 -3.564829 -1.110008 1.739297 3 9 0 -6.999534 -1.094745 -1.432858 4 8 0 -0.861944 0.278099 -1.256827 5 7 0 -2.124867 2.034349 0.723266 6 7 0 1.547892 -1.024370 0.235681 7 7 0 -1.821449 2.733865 -0.390078 8 7 0 -3.503617 3.733373 0.726752 9 7 0 8.642998 0.946266 -1.673481 10 6 0 -1.552122 -0.212977 -0.137288 11 6 0 -0.886013 -1.565459 0.263597 12 6 0 -1.425679 0.802119 1.021596 13 6 0 -3.028444 -0.454662 -0.474035 14 6 0 -0.803071 -2.517081 -0.931035 15 6 0 0.477284 -1.386053 0.874181 16 6 0 -3.962272 -0.887641 0.467543 17 6 0 -3.505728 -0.250967 -1.770251 18 6 0 2.648443 -0.970067 1.060240 19 6 0 -5.297757 -1.109831 0.177531 20 6 0 -4.837570 -0.460813 -2.112671 21 6 0 -3.129694 2.640703 1.372382 22 6 0 2.400718 -1.306900 2.367882 23 6 0 -5.712819 -0.887152 -1.126605 24 6 0 3.943328 -0.567490 0.493726 25 6 0 -2.678093 3.740851 -0.344470 26 6 0 5.121890 -0.592190 1.253823 27 6 0 4.010158 -0.145573 -0.841802 28 6 0 6.330839 -0.203685 0.702307 29 6 0 5.214337 0.244577 -1.404763 30 6 0 6.383967 0.218506 -0.633810 31 6 0 7.629361 0.619654 -1.207296 32 1 0 -1.529992 -2.010447 1.028556 33 1 0 -0.367246 1.031197 1.170299 34 1 0 -1.840347 0.404083 1.947720 35 1 0 -0.145404 -2.104194 -1.697327 36 1 0 -1.793406 -2.677816 -1.364711 37 1 0 -0.405294 -3.484052 -0.612468 38 1 0 -1.056713 1.232938 -1.319106 39 1 0 -2.797705 0.074466 -2.524074 40 1 0 -5.986094 -1.444471 0.944347 41 1 0 -5.195979 -0.299703 -3.123055 42 1 0 -3.544043 2.261784 2.296371 43 1 0 3.083542 -1.339249 3.204861 44 1 0 -2.698192 4.503522 -1.110884 45 1 0 5.101921 -0.923613 2.286747 46 1 0 3.099343 -0.127644 -1.429654 47 1 0 7.236911 -0.227393 1.298225 48 1 0 5.255704 0.570940 -2.438538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433146 0.000000 3 F 8.742979 4.675468 0.000000 4 O 4.601750 4.267222 6.291717 0.000000 5 N 5.064508 3.604551 6.180816 2.932602 0.000000 6 N 2.560083 5.329926 8.709045 3.119505 4.804441 7 N 5.922064 4.727470 6.523666 2.775373 1.349415 8 N 7.145084 4.948467 6.340038 4.780370 2.188069 9 N 9.346513 12.841588 15.776959 9.537504 11.084910 10 C 3.853944 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092116 6.361971 2.389765 3.834667 12 C 3.662093 2.957581 6.378895 2.404913 1.447844 13 C 5.010130 2.369816 4.135046 2.417318 2.906055 14 C 3.915742 4.091190 6.377383 2.814718 5.019898 15 C 1.747558 4.142862 7.830076 3.017305 4.300362 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249760 3.613637 3.610052 2.744651 3.653365 18 C 2.535651 6.251835 9.965668 4.387429 5.650181 19 C 6.530196 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133287 4.650498 21 C 5.946283 3.793653 6.066186 4.199682 1.341154 22 C 1.711045 6.001803 10.141764 5.127933 5.860855 23 C 7.489520 3.588442 1.338851 4.990566 4.983030 24 C 3.976364 7.630084 11.123666 5.183637 6.606454 25 C 7.063469 5.353431 6.575898 4.015152 2.087647 26 C 4.700494 8.715670 12.425769 6.547292 7.726298 27 C 4.971127 8.060561 11.066327 4.908067 6.696270 28 C 6.074675 9.991046 13.529662 7.470371 8.746896 29 C 6.288427 9.423044 12.287116 6.078174 7.848293 30 C 6.761768 10.313832 13.471496 7.272890 8.805634 31 C 8.186360 11.704018 14.730737 8.498316 10.043575 32 H 2.768743 2.335916 6.067368 3.302529 4.099689 33 H 3.269567 3.890123 7.435274 2.588981 2.072530 34 H 3.396684 2.304289 6.347598 3.352949 2.058642 35 H 4.379239 4.948864 6.933111 2.526418 5.187011 36 H 4.785431 3.902670 5.441923 3.101079 5.164689 37 H 3.825429 4.598864 7.061574 3.844153 5.932442 38 H 5.198028 4.597159 6.383430 0.976490 2.440183 39 H 6.457638 4.490856 4.495906 2.322618 3.852151 40 H 6.933477 2.570280 2.607772 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754001 5.447359 42 H 5.850968 3.417565 6.092115 4.873796 2.130833 43 H 2.446576 6.811847 11.101200 6.171655 6.683337 44 H 7.998390 6.355023 7.067235 4.609481 3.128838 45 H 4.431603 8.686023 12.661357 7.040505 7.963697 46 H 4.900509 7.444359 10.145079 3.985761 6.049929 47 H 6.774614 10.846711 14.521965 8.507365 9.648260 48 H 7.112148 9.903620 12.408737 6.237612 8.161580 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.956651 2.253001 0.000000 9 N 7.607158 10.693330 12.691310 0.000000 10 C 3.226073 2.969903 4.486488 10.375173 0.000000 11 C 2.493481 4.448205 5.928236 10.043062 1.560006 12 C 3.577128 2.425098 3.605136 10.424130 1.545775 13 C 4.665953 3.410365 4.382615 11.816253 1.533407 14 C 3.019344 5.376074 7.007808 10.088322 2.549511 15 C 1.297959 4.884286 6.486742 8.866183 2.552971 16 C 5.516735 4.293477 4.650949 12.916658 2.574843 17 C 5.491901 3.694712 4.702126 12.207960 2.546485 18 C 1.376248 5.983516 7.751219 6.861506 4.433057 19 C 6.846429 5.213530 5.193958 14.212616 3.864355 20 C 6.826893 4.719140 5.237648 13.560917 3.841579 21 C 6.050178 2.196917 1.323096 12.277812 3.593234 22 C 2.313745 6.462262 7.934660 7.770164 4.805984 23 C 7.388678 5.366283 5.446536 14.482748 4.329510 24 C 2.452232 6.701694 8.602831 5.392138 5.542907 25 C 6.395533 1.322853 1.352428 11.736400 4.116248 26 C 3.741238 7.872421 9.663730 4.830545 6.827988 27 C 2.827722 6.519422 8.600198 4.831874 5.607124 28 C 4.875228 8.733974 10.593278 3.508966 7.927551 29 C 4.212375 7.531827 9.629006 3.510028 6.899334 30 C 5.068370 8.585761 10.581575 2.591095 7.963304 31 C 6.462915 9.718825 11.720878 1.162525 9.281046 32 H 3.327817 4.960440 6.080932 10.933110 2.142563 33 H 2.960848 2.729205 4.163569 9.448746 2.159094 34 H 4.056071 3.300536 3.916810 11.104395 2.193421 35 H 2.787434 5.284396 7.157579 9.302789 2.826531 36 H 4.057020 5.498817 6.957182 11.052052 2.764094 37 H 3.253357 6.381023 7.967706 10.130403 3.498706 38 H 3.781106 1.923720 4.052783 9.710415 1.932044 39 H 5.263829 3.546747 4.945076 11.505357 2.707554 40 H 7.578894 6.048426 5.746313 15.052542 4.727222 41 H 7.568754 5.297089 5.826732 13.970362 4.711690 42 H 6.401020 3.226019 2.151955 12.884654 4.001862 43 H 3.357589 7.319343 8.675435 7.741406 5.824759 44 H 7.099299 2.102362 2.149127 11.899294 4.950428 45 H 4.104650 8.274998 9.908400 5.631970 7.117390 46 H 2.446315 5.786463 7.947114 5.651977 4.828418 47 H 5.842013 9.678497 11.461814 3.490788 8.905504 48 H 4.841935 7.678576 9.835941 3.492843 7.228884 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523487 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869794 2.485425 0.000000 16 C 3.156644 3.097833 1.395018 3.819901 4.485914 17 C 3.567539 3.637307 1.396233 3.625453 4.913840 18 C 3.671717 4.443040 5.903108 4.274503 2.218466 19 C 4.436045 4.400112 2.450218 4.838540 5.823463 20 C 4.741487 4.802044 2.440922 4.679923 6.166443 21 C 4.894416 2.531226 3.605661 6.109144 5.428928 22 C 3.911198 4.571845 6.186971 4.755171 2.436598 23 C 5.068611 5.084090 2.796205 5.176923 6.524524 24 C 4.936743 5.566032 7.039524 5.325331 3.581655 25 C 5.633669 3.474309 4.212109 6.559076 6.142203 26 C 6.166255 6.698410 8.332608 6.601816 4.727231 27 C 5.216366 5.823976 7.054978 5.366488 4.118810 28 C 7.357299 7.827973 9.436257 7.675433 5.974248 29 C 6.578292 7.091395 8.324580 6.637799 5.503836 30 C 7.539263 8.004470 9.437805 7.695798 6.303773 31 C 8.913464 9.327111 10.736882 9.001186 7.714118 32 H 1.094479 2.814508 2.631274 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146785 2.577599 34 H 2.761543 1.089995 2.830886 4.230410 3.119052 35 H 2.164246 4.180706 3.539678 1.090966 2.741554 36 H 2.170734 4.235520 2.694631 1.093011 3.440541 37 H 2.163234 4.699215 4.009650 1.093044 2.718578 38 H 3.219490 2.408449 2.729444 3.778569 3.744699 39 H 3.756998 3.870879 2.129759 3.637645 4.940324 40 H 5.146736 5.084341 3.426255 5.615272 6.464023 41 H 5.625599 5.710281 3.426299 5.386962 7.024526 42 H 5.083807 2.871087 3.914087 6.384875 5.612523 43 H 4.945662 5.448410 7.188403 5.796437 3.496690 44 H 6.481183 4.457257 5.009814 7.274112 6.979343 45 H 6.352988 6.869376 8.599109 6.911020 4.857619 46 H 4.562617 5.229619 6.210469 4.602920 3.710316 47 H 8.297154 8.727937 10.419696 8.651797 6.871307 48 H 7.041763 7.527739 8.575444 6.965429 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637743 6.811945 0.000000 19 C 1.384556 2.782601 7.996299 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736460 4.287108 6.820700 4.493848 4.968082 22 C 6.653925 7.288706 1.372863 8.006434 8.554767 23 C 2.367640 2.385427 8.642908 1.386590 1.385696 24 C 7.912123 7.791932 1.469603 9.262384 9.160177 25 C 4.871491 4.318847 7.248306 5.537530 5.044191 26 C 9.122913 9.148620 2.509623 10.487870 10.513866 27 C 8.113242 7.573749 2.480287 9.413083 8.944092 28 C 10.318481 10.142673 3.778293 11.675647 11.520571 29 C 9.433854 8.741777 3.759709 10.716445 10.101462 30 C 10.463327 9.965840 4.270439 11.784966 11.338933 31 C 11.808598 11.183251 5.698990 13.115611 12.546373 32 H 2.737045 3.851314 4.306124 3.966284 4.817545 33 H 4.135217 4.487855 3.620987 5.466217 5.743499 34 H 2.891720 4.126244 4.777566 4.168835 5.120368 35 H 4.553586 3.838170 4.086073 5.572306 4.988951 36 H 3.356466 2.997683 5.341050 4.137338 3.839463 37 H 4.534299 4.626661 4.294576 5.495200 5.570965 38 H 4.016372 2.898824 4.923687 5.070991 4.218225 39 H 3.351364 1.084183 6.602945 3.866716 2.148680 40 H 2.152500 3.865968 8.648336 1.083420 3.410580 41 H 3.841888 2.165503 8.915397 3.400079 1.084108 42 H 3.665844 4.780461 7.093642 4.351182 5.340919 43 H 7.572341 8.327939 2.219235 8.914232 9.580804 44 H 5.757949 4.867448 7.953645 6.318820 5.497740 45 H 9.245020 9.539565 2.743362 10.613048 10.879455 46 H 7.351420 6.614997 2.666938 8.605756 7.973212 47 H 11.249340 11.172304 4.654271 12.615568 12.549174 48 H 9.774653 8.825238 4.627522 11.002016 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036192 8.844043 0.000000 24 C 7.816148 2.537486 9.796367 0.000000 25 C 2.088504 7.657086 5.589249 7.944028 0.000000 26 C 8.863086 3.026007 11.097043 1.402629 9.064741 27 C 7.977683 3.773732 9.755375 1.402182 7.751409 28 C 9.901577 4.408750 12.200890 2.424060 9.890195 29 C 9.114647 4.955440 10.989127 2.424701 8.697045 30 C 10.020059 5.215677 12.157201 2.801044 9.726847 31 C 11.247072 6.620591 13.427239 4.229613 10.804163 32 H 4.930563 4.211799 4.837618 5.685543 6.023351 33 H 3.203508 3.816088 6.126253 4.646999 3.869982 34 H 2.644976 4.592454 5.110264 6.042263 4.134002 35 H 6.390864 4.862544 5.727392 4.886706 6.512241 36 H 6.128947 5.779476 4.315665 6.388848 6.559181 37 H 6.991038 4.636397 5.931108 5.351683 7.578698 38 H 3.677384 5.656720 5.119684 5.615007 3.141403 39 H 4.677409 7.270695 3.372761 7.413552 4.267008 40 H 5.003088 8.507879 2.161973 9.978255 6.284226 41 H 5.755387 9.427335 2.144303 9.832586 5.512383 42 H 1.081213 6.934033 5.131876 8.204574 3.148262 43 H 7.602782 1.080661 9.815393 2.947049 8.461773 44 H 3.134150 8.477129 6.176374 8.508802 1.081417 45 H 9.016646 2.729467 11.340674 2.164276 9.445060 46 H 7.369942 4.037326 8.850022 2.145964 7.037162 47 H 10.756298 5.069345 13.191307 3.407429 10.805216 48 H 9.440440 5.897364 11.142517 3.408302 8.796510 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137529 8.072390 7.516125 8.388232 33 H 5.724769 4.959335 6.827027 6.197078 7.035208 34 H 7.067305 6.504765 8.287865 7.812371 8.621953 35 H 6.224132 4.672988 7.163232 5.859107 7.011325 36 H 7.682960 6.353507 8.740551 7.592789 8.705879 37 H 6.511196 5.540240 7.606900 6.790483 7.733270 38 H 6.937304 5.272693 7.792683 6.349036 7.540717 39 H 8.799825 7.016086 9.685929 8.091638 9.375337 40 H 11.144931 10.237311 12.381638 11.568096 12.580719 41 H 11.211647 9.485823 12.145375 10.565199 11.855801 42 H 9.183163 8.526984 10.302081 9.719914 10.551129 43 H 2.918820 4.319602 4.254083 5.319533 5.296679 44 H 9.628697 8.166300 10.342575 8.990722 10.053585 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788269 0.000000 33 H 8.352727 3.259397 0.000000 34 H 9.983785 2.602141 1.779798 0.000000 35 H 8.252663 3.058808 4.254782 4.738212 0.000000 36 H 9.984319 2.498499 4.713490 4.524655 1.776397 37 H 9.041566 2.475766 4.854604 4.871502 1.774394 38 H 8.708415 4.031755 2.590984 3.460236 3.479940 39 H 10.524013 4.309888 4.524473 4.584989 3.530549 40 H 13.938106 4.492690 6.144220 4.648777 6.444171 41 H 13.000181 5.796722 6.597033 6.121139 5.549523 42 H 11.824434 4.890370 3.588095 2.544640 6.823646 43 H 6.630905 5.145046 4.654717 5.372549 5.919685 44 H 11.034133 6.955119 4.763837 5.186170 7.107922 45 H 4.580171 6.837143 5.914350 7.076214 6.693358 46 H 4.596625 5.569424 4.485522 6.007489 3.808777 47 H 2.673788 8.950451 7.708671 9.122347 8.185003 48 H 2.674431 8.045493 6.697246 8.343922 6.072701 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979798 4.813905 0.000000 39 H 3.150841 4.694776 2.413516 0.000000 40 H 4.942826 6.142385 6.049012 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392801 7.164338 4.507440 5.345846 4.639819 43 H 6.815964 5.598585 6.650122 8.331167 9.347689 44 H 7.242561 8.325092 3.665315 4.650112 7.100205 45 H 7.997244 6.729838 7.455311 9.302917 11.181119 46 H 5.517843 4.920951 4.374495 6.001149 9.482357 47 H 9.728434 8.524076 8.818570 10.742188 13.283613 48 H 7.835653 7.198916 6.444996 8.069151 11.911499 41 42 43 44 45 41 H 0.000000 42 H 6.217740 0.000000 43 H 10.472518 7.597215 0.000000 44 H 5.775703 4.165362 9.283969 0.000000 45 H 11.649119 9.214095 2.256001 10.091554 0.000000 46 H 8.468151 7.982933 4.790299 7.427027 4.295989 47 H 13.195821 11.109512 4.703398 11.264618 2.453585 48 H 10.510197 10.134785 6.341535 8.971752 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758338 0.0625374 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3326794288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000573 -0.000002708 -0.000001992 2 9 0.000000404 -0.000001961 -0.000000413 3 9 -0.000000261 0.000001272 0.000000440 4 8 -0.000000378 0.000001281 0.000000605 5 7 0.000000214 -0.000000921 0.000002607 6 7 0.000000223 -0.000000120 -0.000001328 7 7 -0.000000280 0.000000354 0.000003319 8 7 0.000000116 -0.000000752 0.000004691 9 7 -0.000000339 0.000002099 -0.000000720 10 6 0.000000044 0.000000046 0.000000119 11 6 0.000000067 -0.000000227 -0.000001391 12 6 0.000000140 -0.000001079 0.000001256 13 6 -0.000000069 0.000000419 0.000000109 14 6 -0.000000064 0.000000912 -0.000002436 15 6 0.000000209 -0.000001103 -0.000001374 16 6 0.000000129 -0.000000734 0.000000178 17 6 -0.000000341 0.000001748 0.000000603 18 6 0.000000086 -0.000001055 -0.000001550 19 6 0.000000156 -0.000000380 0.000000145 20 6 -0.000000431 0.000002053 0.000000643 21 6 0.000000159 -0.000001622 0.000003675 22 6 0.000000651 -0.000002506 -0.000001791 23 6 -0.000000256 0.000001021 0.000000111 24 6 0.000000160 -0.000000429 -0.000001335 25 6 -0.000000216 0.000000182 0.000004718 26 6 0.000000287 -0.000001200 -0.000001630 27 6 -0.000000159 0.000001014 -0.000000881 28 6 0.000000213 -0.000000524 -0.000001541 29 6 -0.000000197 0.000001680 -0.000000718 30 6 -0.000000161 0.000000880 -0.000001017 31 6 -0.000000409 0.000001463 -0.000000804 32 1 0.000000256 -0.000001163 -0.000001734 33 1 0.000000214 -0.000001269 0.000001279 34 1 0.000000389 -0.000002215 0.000000945 35 1 -0.000000286 0.000001794 -0.000002109 36 1 -0.000000210 0.000001378 -0.000002398 37 1 -0.000000011 0.000000618 -0.000003522 38 1 -0.000000279 0.000001318 0.000001664 39 1 -0.000000538 0.000002552 0.000000781 40 1 0.000000195 -0.000001234 -0.000000206 41 1 -0.000000640 0.000003123 0.000000896 42 1 0.000000377 -0.000002642 0.000003336 43 1 0.000000717 -0.000003333 -0.000001982 44 1 -0.000000370 0.000001043 0.000005458 45 1 0.000000498 -0.000002304 -0.000001964 46 1 -0.000000316 0.000001618 -0.000000675 47 1 0.000000261 -0.000001160 -0.000001706 48 1 -0.000000525 0.000002773 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001492 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 0.000000048 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 4.14D-11 DEPred=-2.24D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.06858073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 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A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.900129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704329 2.570907 2 9 0 -3.564812 -1.109969 1.739321 3 9 0 -6.999565 -1.094706 -1.432783 4 8 0 -0.861951 0.278042 -1.256870 5 7 0 -2.124810 2.034345 0.723217 6 7 0 1.547877 -1.024386 0.235679 7 7 0 -1.821405 2.733833 -0.390149 8 7 0 -3.503513 3.733408 0.726711 9 7 0 8.642956 0.946415 -1.673417 10 6 0 -1.552118 -0.213005 -0.137312 11 6 0 -0.886025 -1.565491 0.263585 12 6 0 -1.425641 0.802107 1.021554 13 6 0 -3.028450 -0.454672 -0.474032 14 6 0 -0.803094 -2.517125 -0.931038 15 6 0 0.477273 -1.386098 0.874170 16 6 0 -3.962271 -0.887619 0.467569 17 6 0 -3.505749 -0.250995 -1.770244 18 6 0 2.648429 -0.970104 1.060237 19 6 0 -5.297764 -1.109790 0.177581 20 6 0 -4.837600 -0.460825 -2.112641 21 6 0 -3.129601 2.640740 1.372350 22 6 0 2.400711 -1.306984 2.367868 23 6 0 -5.712841 -0.887129 -1.126553 24 6 0 3.943309 -0.567492 0.493736 25 6 0 -2.678020 3.740843 -0.344536 26 6 0 5.121877 -0.592227 1.253824 27 6 0 4.010129 -0.145504 -0.841770 28 6 0 6.330819 -0.203685 0.702321 29 6 0 5.214301 0.244684 -1.404718 30 6 0 6.383936 0.218580 -0.633773 31 6 0 7.629324 0.619768 -1.207244 32 1 0 -1.530010 -2.010464 1.028547 33 1 0 -0.367201 1.031167 1.170238 34 1 0 -1.840303 0.404092 1.947690 35 1 0 -0.145415 -2.104254 -1.697330 36 1 0 -1.793429 -2.677845 -1.364720 37 1 0 -0.405336 -3.484100 -0.612461 38 1 0 -1.056706 1.232883 -1.319160 39 1 0 -2.797732 0.074413 -2.524084 40 1 0 -5.986097 -1.444405 0.944413 41 1 0 -5.196022 -0.299727 -3.123023 42 1 0 -3.543934 2.261850 2.296359 43 1 0 3.083536 -1.339353 3.204845 44 1 0 -2.698120 4.503499 -1.110964 45 1 0 5.101916 -0.923708 2.286730 46 1 0 3.099310 -0.127548 -1.429614 47 1 0 7.236895 -0.227419 1.298232 48 1 0 5.255660 0.571104 -2.438475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433134 0.000000 3 F 8.742967 4.675468 0.000000 4 O 4.601785 4.267222 6.291716 0.000000 5 N 5.064553 3.604550 6.180820 2.932603 0.000000 6 N 2.560083 5.329902 8.709046 3.119502 4.804390 7 N 5.922116 4.727464 6.523659 2.775368 1.349415 8 N 7.145126 4.948478 6.340069 4.780376 2.188069 9 N 9.346512 12.841538 15.776963 9.537479 11.084775 10 C 3.853966 2.894345 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662134 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906059 14 C 3.915720 4.091209 6.377404 2.814709 5.019898 15 C 1.747557 4.142847 7.830073 3.017319 4.300355 16 C 5.223593 1.350839 3.588785 3.734225 3.461141 17 C 6.249767 3.613637 3.610052 2.744650 3.653371 18 C 2.535651 6.251807 9.965665 4.387439 5.650142 19 C 6.530184 2.332842 2.342995 4.864171 4.500105 20 C 7.395310 4.108405 2.353318 4.133286 4.650505 21 C 5.946320 3.793665 6.066214 4.199688 1.341154 22 C 1.711045 6.001779 10.141755 5.127962 5.860861 23 C 7.489512 3.588443 1.338851 4.990565 4.983035 24 C 3.976363 7.630049 11.123665 5.183636 6.606383 25 C 7.063519 5.353431 6.575908 4.015153 2.087647 26 C 4.700494 8.715637 12.425767 6.547301 7.726247 27 C 4.971126 8.060518 11.066329 4.908041 6.696148 28 C 6.074675 9.991008 13.529661 7.470371 8.746821 29 C 6.288426 9.422998 12.287119 6.078143 7.848155 30 C 6.761767 10.313787 13.471498 7.272872 8.805520 31 C 8.186359 11.703970 14.730740 8.498294 10.043448 32 H 2.768737 2.335917 6.067354 3.302528 4.099695 33 H 3.269623 3.890120 7.435274 2.588983 2.072531 34 H 3.396714 2.304285 6.347596 3.352949 2.058642 35 H 4.379217 4.948884 6.933149 2.526413 5.187009 36 H 4.785415 3.902704 5.441949 3.101056 5.164690 37 H 3.825391 4.598877 7.061586 3.844148 5.932442 38 H 5.198072 4.597157 6.383428 0.976490 2.440183 39 H 6.457652 4.490856 4.495906 2.322616 3.852158 40 H 6.933459 2.570281 2.607770 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.753999 5.447366 42 H 5.850995 3.417586 6.092156 4.873804 2.130833 43 H 2.446576 6.811822 11.101188 6.171688 6.683352 44 H 7.998442 6.355022 7.067241 4.609479 3.128838 45 H 4.431603 8.685996 12.661353 7.040527 7.963681 46 H 4.900507 7.444315 10.145082 3.985716 6.049784 47 H 6.774614 10.846674 14.521964 8.507371 9.648199 48 H 7.112147 9.903571 12.408742 6.237567 8.161416 6 7 8 9 10 6 N 0.000000 7 N 5.086053 0.000000 8 N 6.956598 2.253000 0.000000 9 N 7.607158 10.693199 12.691125 0.000000 10 C 3.226055 2.969898 4.486497 10.375135 0.000000 11 C 2.493483 4.448201 5.928242 10.043064 1.560005 12 C 3.577078 2.425098 3.605136 10.424027 1.545775 13 C 4.665944 3.410360 4.382634 11.816230 1.533408 14 C 3.019365 5.376065 7.007821 10.088365 2.549511 15 C 1.297960 4.884286 6.486736 8.866183 2.552973 16 C 5.516721 4.293471 4.650968 12.916627 2.574844 17 C 5.491903 3.694708 4.702154 12.207957 2.546485 18 C 1.376248 5.983493 7.751171 6.861506 4.433049 19 C 6.846420 5.213523 5.193982 14.212595 3.864356 20 C 6.826897 4.719136 5.237680 13.560924 3.841580 21 C 6.050122 2.196917 1.323096 12.277644 3.593243 22 C 2.313746 6.462284 7.934658 7.770162 4.805993 23 C 7.388677 5.366277 5.446566 14.482744 4.329510 24 C 2.452232 6.701637 8.602742 5.392137 5.542888 25 C 6.395487 1.322853 1.352428 11.736237 4.116250 26 C 3.741237 7.872388 9.663659 4.830544 6.827977 27 C 2.827722 6.519304 8.600052 4.831875 5.607086 28 C 4.875227 8.733915 10.593176 3.508965 7.927533 29 C 4.212375 7.531691 9.628835 3.510029 6.899292 30 C 5.068370 8.585656 10.581426 2.591095 7.963272 31 C 6.462915 9.718704 11.720708 1.162525 9.281010 32 H 3.327819 4.960440 6.080944 10.933115 2.142562 33 H 2.960781 2.729210 4.163565 9.448624 2.159093 34 H 4.056019 3.300537 3.916811 11.104290 2.193421 35 H 2.787450 5.284388 7.157590 9.302829 2.826534 36 H 4.057034 5.498802 6.957199 11.052090 2.764090 37 H 3.253395 6.381016 7.967716 10.130483 3.498705 38 H 3.781090 1.923714 4.052786 9.710356 1.932044 39 H 5.263836 3.546746 4.945102 11.505363 2.707553 40 H 7.578884 6.048419 5.746334 15.052516 4.727223 41 H 7.568763 5.297086 5.826767 13.970381 4.711690 42 H 6.400960 3.226019 2.151955 12.884478 4.001874 43 H 3.357589 7.319377 8.675440 7.741403 5.824771 44 H 7.099258 2.102362 2.149127 11.899127 4.950428 45 H 4.104649 8.275002 9.908370 5.631970 7.117390 46 H 2.446316 5.786313 7.946948 5.651978 4.828367 47 H 5.842012 9.678453 11.461725 3.490786 8.905490 48 H 4.841936 7.678404 9.835734 3.492843 7.228833 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068350 0.000000 15 C 1.504519 2.903626 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819921 4.485907 17 C 3.567537 3.637308 1.396232 3.625460 4.913843 18 C 3.671718 4.443003 5.903102 4.274514 2.218466 19 C 4.436045 4.400111 2.450218 4.838562 5.823456 20 C 4.741485 4.802046 2.440923 4.679935 6.166445 21 C 4.894423 2.531227 3.605681 6.109157 5.428918 22 C 3.911198 4.571848 6.186972 4.755165 2.436597 23 C 5.068611 5.084090 2.796205 5.176942 6.524521 24 C 4.936744 5.565970 7.039512 5.325354 3.581655 25 C 5.633670 3.474309 4.212115 6.559077 6.142202 26 C 6.166255 6.698366 8.332601 6.601828 4.727231 27 C 5.216369 5.823877 7.054956 5.366533 4.118810 28 C 7.357299 7.827912 9.436245 7.675454 5.974248 29 C 6.578294 7.091287 8.324555 6.637847 5.503837 30 C 7.539264 8.004381 9.437786 7.695833 6.303773 31 C 8.913466 9.327014 10.736860 9.001226 7.714118 32 H 1.094479 2.814516 2.631264 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146775 2.577589 34 H 2.761541 1.089995 2.830885 4.230412 3.119035 35 H 2.164245 4.180700 3.539699 1.090966 2.741550 36 H 2.170735 4.235521 2.694642 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718581 38 H 3.219490 2.408449 2.729443 3.778560 3.744710 39 H 3.756994 3.870881 2.129759 3.637642 4.940332 40 H 5.146738 5.084341 3.426256 5.615297 6.464014 41 H 5.625597 5.710283 3.426299 5.386972 7.024530 42 H 5.083817 2.871087 3.914114 6.384896 5.612509 43 H 4.945661 5.448421 7.188405 5.796427 3.496690 44 H 6.481182 4.457257 5.009817 7.274109 6.979344 45 H 6.352987 6.869360 8.599108 6.911017 4.857618 46 H 4.562620 5.229500 6.210442 4.602979 3.710316 47 H 8.297155 8.727887 10.419687 8.651811 6.871307 48 H 7.041766 7.527612 8.575414 6.965488 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637727 6.811950 0.000000 19 C 1.384556 2.782601 7.996286 0.000000 20 C 2.757868 1.391075 8.146604 2.424464 0.000000 21 C 3.736480 4.287134 6.820648 4.493872 4.968112 22 C 6.653912 7.288714 1.372863 8.006420 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912103 7.791935 1.469603 9.262369 9.160183 25 C 4.871496 4.318859 7.248273 5.537536 5.044204 26 C 9.122894 9.148626 2.509623 10.487854 10.513873 27 C 8.113216 7.573746 2.480287 9.413065 8.944096 28 C 10.318459 10.142677 3.778293 11.675630 11.520579 29 C 9.433825 8.741773 3.759709 10.716426 10.101466 30 C 10.463300 9.965839 4.270439 11.784947 11.338938 31 C 11.808569 11.183249 5.698989 13.115591 12.546379 32 H 2.737037 3.851300 4.306125 3.966273 4.817530 33 H 4.135216 4.487857 3.620941 5.466216 5.743501 34 H 2.891717 4.126244 4.777520 4.168833 5.120368 35 H 4.553612 3.838195 4.086079 5.572338 4.988983 36 H 3.356496 2.997681 5.341058 4.137372 3.839472 37 H 4.534310 4.626662 4.294599 5.495213 5.570970 38 H 4.016371 2.898825 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602957 3.866715 2.148680 40 H 2.152501 3.865968 8.648319 1.083420 3.410579 41 H 3.841888 2.165504 8.915407 3.400080 1.084108 42 H 3.665875 4.780493 7.093580 4.351219 5.340957 43 H 7.572328 8.327948 2.219235 8.914214 9.580808 44 H 5.757951 4.867456 7.953618 6.318823 5.497749 45 H 9.245006 9.539575 2.743362 10.613034 10.879463 46 H 7.351390 6.614989 2.666937 8.605738 7.973214 47 H 11.249320 11.172310 4.654271 12.615551 12.549182 48 H 9.774621 8.825229 4.627522 11.001996 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867308 0.000000 23 C 5.036220 8.844037 0.000000 24 C 7.816059 2.537485 9.796364 0.000000 25 C 2.088504 7.657101 5.589259 7.943957 0.000000 26 C 8.863013 3.026007 11.097039 1.402629 9.064692 27 C 7.977545 3.773731 9.755371 1.402182 7.751275 28 C 9.901477 4.408749 12.200887 2.424060 9.890116 29 C 9.114488 4.955439 10.989123 2.424701 8.696887 30 C 10.019919 5.215676 12.157198 2.801044 9.726718 31 C 11.246915 6.620589 13.427235 4.229613 10.804014 32 H 4.930577 4.211797 4.837604 5.685545 6.023356 33 H 3.203502 3.816098 6.126254 4.646920 3.869983 34 H 2.644977 4.592442 5.110262 6.042196 4.134003 35 H 6.390874 4.862533 5.727427 4.886724 6.512243 36 H 6.128968 5.779471 4.315690 6.388866 6.559179 37 H 6.991049 4.636388 5.931118 5.351728 7.578699 38 H 3.677388 5.656751 5.119682 5.614989 3.141403 39 H 4.677432 7.270712 3.372761 7.413563 4.267021 40 H 5.003110 8.507858 2.161972 9.978236 6.284230 41 H 5.755417 9.427343 2.144303 9.832599 5.512398 42 H 1.081213 6.934009 5.131916 8.204477 3.148262 43 H 7.602779 1.080661 9.815385 2.947048 8.461798 44 H 3.134150 8.477150 6.176379 8.508737 1.081417 45 H 9.016609 2.729468 11.340671 2.164275 9.445051 46 H 7.369786 4.037324 8.850018 2.145964 7.037001 47 H 10.756211 5.069346 13.191303 3.407429 10.805153 48 H 9.440253 5.897363 11.142513 3.408302 8.796312 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137533 8.072392 7.516130 8.388236 33 H 5.724716 4.959209 6.826953 6.196945 7.035099 34 H 7.067252 6.504667 8.287797 7.812265 8.621860 35 H 6.224138 4.673032 7.163246 5.859154 7.011358 36 H 7.682970 6.353543 8.740569 7.592830 8.705910 37 H 6.511223 5.540320 7.606942 6.790569 7.733338 38 H 6.937302 5.272634 7.792666 6.348968 7.540671 39 H 8.799841 7.016090 9.685942 8.091641 9.375345 40 H 11.144910 10.237290 12.381616 11.568074 12.580695 41 H 11.211662 9.485837 12.145392 10.565216 11.855818 42 H 9.183077 8.526844 10.301969 9.719754 10.550983 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628656 8.166168 10.342502 8.990562 10.053457 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352610 3.259405 0.000000 34 H 9.983685 2.602150 1.779799 0.000000 35 H 8.252699 3.058808 4.254763 4.738208 0.000000 36 H 9.984354 2.498502 4.713482 4.524664 1.776397 37 H 9.041641 2.475763 4.854597 4.871503 1.774394 38 H 8.708361 4.031755 2.590987 3.460236 3.479936 39 H 10.524019 4.309874 4.524475 4.584989 3.530567 40 H 13.938082 4.492684 6.144220 4.648775 6.444204 41 H 13.000199 5.796705 6.597036 6.121139 5.549554 42 H 11.824270 4.890389 3.588086 2.544641 6.823662 43 H 6.630904 5.145044 4.654737 5.372544 5.919672 44 H 11.033981 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914333 7.076185 6.693348 46 H 4.596625 5.569429 4.485371 6.007379 3.808842 47 H 2.673788 8.950454 7.708612 9.122287 8.185011 48 H 2.674431 8.045499 6.697092 8.343802 6.072763 36 37 38 39 40 36 H 0.000000 37 H 1.772779 0.000000 38 H 3.979778 4.813901 0.000000 39 H 3.150821 4.694771 2.413518 0.000000 40 H 4.942866 6.142402 6.049010 4.950044 0.000000 41 H 4.508293 6.276450 4.768307 2.500100 4.298667 42 H 6.392836 7.164355 4.507445 5.345874 4.639854 43 H 6.815957 5.598571 6.650160 8.331187 9.347664 44 H 7.242552 8.325089 3.665313 4.650122 7.100206 45 H 7.997241 6.729840 7.455331 9.302936 11.181098 46 H 5.517891 4.921049 4.374407 6.001146 9.482338 47 H 9.728446 8.524108 8.818563 10.742204 13.283590 48 H 7.835705 7.199020 6.444903 8.069149 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217779 0.000000 43 H 10.472526 7.597195 0.000000 44 H 5.775714 4.165363 9.284002 0.000000 45 H 11.649133 9.214043 2.256004 10.091554 0.000000 46 H 8.468164 7.982781 4.790296 7.426866 4.295988 47 H 13.195838 11.109410 4.703399 11.264562 2.453586 48 H 10.510214 10.134601 6.341532 8.971546 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758327 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339602584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2919 1150. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000637 -0.000002763 -0.000001694 2 9 0.000000419 -0.000002048 -0.000000212 3 9 -0.000000281 0.000001264 0.000000354 4 8 -0.000000186 0.000001301 0.000000571 5 7 -0.000000030 -0.000000791 0.000002765 6 7 -0.000000086 -0.000000325 -0.000001280 7 7 -0.000000120 0.000000399 0.000003463 8 7 -0.000000049 -0.000001095 0.000004960 9 7 -0.000000476 0.000001983 -0.000000688 10 6 -0.000000095 0.000000106 0.000000263 11 6 0.000000160 -0.000000435 -0.000001435 12 6 0.000000269 -0.000001306 0.000001244 13 6 -0.000000086 0.000000344 0.000000377 14 6 -0.000000161 0.000001024 -0.000002405 15 6 0.000000336 -0.000000742 -0.000001684 16 6 0.000000194 -0.000000545 -0.000000292 17 6 -0.000000386 0.000001745 0.000000535 18 6 0.000000372 -0.000001079 -0.000001511 19 6 -0.000000093 -0.000000417 -0.000000136 20 6 -0.000000371 0.000002088 0.000000593 21 6 0.000000167 -0.000001540 0.000003508 22 6 0.000000429 -0.000002435 -0.000001812 23 6 -0.000000161 0.000000935 0.000000620 24 6 0.000000065 -0.000000406 -0.000001362 25 6 -0.000000089 0.000000240 0.000004517 26 6 0.000000307 -0.000001155 -0.000001619 27 6 -0.000000175 0.000001006 -0.000000897 28 6 0.000000124 -0.000000557 -0.000001451 29 6 -0.000000369 0.000001641 -0.000000761 30 6 -0.000000152 0.000000840 -0.000000954 31 6 -0.000000092 0.000001625 -0.000000920 32 1 0.000000308 -0.000001208 -0.000001706 33 1 0.000000213 -0.000001290 0.000001266 34 1 0.000000408 -0.000002102 0.000000866 35 1 -0.000000293 0.000001760 -0.000002120 36 1 -0.000000182 0.000001357 -0.000002383 37 1 0.000000006 0.000000602 -0.000003558 38 1 -0.000000339 0.000001371 0.000001614 39 1 -0.000000546 0.000002592 0.000000748 40 1 0.000000307 -0.000001233 -0.000000164 41 1 -0.000000649 0.000003142 0.000000836 42 1 0.000000436 -0.000002563 0.000003181 43 1 0.000000723 -0.000003346 -0.000001968 44 1 -0.000000416 0.000001114 0.000005473 45 1 0.000000534 -0.000002287 -0.000001946 46 1 -0.000000287 0.000001606 -0.000000721 47 1 0.000000289 -0.000001169 -0.000001651 48 1 -0.000000533 0.000002748 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001491 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 0.000000048 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= 4.55D-12 DEPred=-2.90D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.78978781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Quartic linear search produced a step of -0.56524. Iteration 1 RMS(Cart)= 0.00004013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 -0.00000 0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 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D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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 0.000040 0.000004 NO Predicted change in Energy=-2.328679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704259 2.570926 2 9 0 -3.564824 -1.109992 1.739307 3 9 0 -6.999544 -1.094733 -1.432833 4 8 0 -0.861946 0.278076 -1.256841 5 7 0 -2.124847 2.034348 0.723246 6 7 0 1.547887 -1.024377 0.235681 7 7 0 -1.821433 2.733853 -0.390106 8 7 0 -3.503580 3.733386 0.726732 9 7 0 8.642982 0.946321 -1.673459 10 6 0 -1.552120 -0.212988 -0.137295 11 6 0 -0.886017 -1.565471 0.263596 12 6 0 -1.425666 0.802116 1.021581 13 6 0 -3.028446 -0.454666 -0.474033 14 6 0 -0.803080 -2.517098 -0.931032 15 6 0 0.477280 -1.386068 0.874179 16 6 0 -3.962272 -0.887633 0.467553 17 6 0 -3.505734 -0.250980 -1.770248 18 6 0 2.648438 -0.970080 1.060240 19 6 0 -5.297760 -1.109816 0.177549 20 6 0 -4.837579 -0.460821 -2.112661 21 6 0 -3.129662 2.640718 1.372366 22 6 0 2.400716 -1.306926 2.367879 23 6 0 -5.712826 -0.887146 -1.126587 24 6 0 3.943321 -0.567491 0.493729 25 6 0 -2.678066 3.740847 -0.344498 26 6 0 5.121888 -0.592219 1.253818 27 6 0 4.010145 -0.145534 -0.841786 28 6 0 6.330835 -0.203700 0.702307 29 6 0 5.214321 0.244631 -1.404743 30 6 0 6.383955 0.218533 -0.633797 31 6 0 7.629347 0.619696 -1.207278 32 1 0 -1.529998 -2.010452 1.028556 33 1 0 -0.367231 1.031188 1.170278 34 1 0 -1.840332 0.404088 1.947710 35 1 0 -0.145410 -2.104216 -1.697326 36 1 0 -1.793415 -2.677830 -1.364709 37 1 0 -0.405307 -3.484070 -0.612461 38 1 0 -1.056709 1.232917 -1.319124 39 1 0 -2.797713 0.074444 -2.524077 40 1 0 -5.986096 -1.444446 0.944370 41 1 0 -5.195992 -0.299716 -3.123045 42 1 0 -3.544006 2.261810 2.296363 43 1 0 3.083540 -1.339278 3.204858 44 1 0 -2.698165 4.503513 -1.110919 45 1 0 5.101925 -0.923676 2.286732 46 1 0 3.099326 -0.127584 -1.429631 47 1 0 7.236910 -0.227429 1.298219 48 1 0 5.255682 0.571026 -2.438508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601761 4.267222 6.291716 0.000000 5 N 5.064523 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329918 8.709045 3.119503 4.804424 7 N 5.922080 4.727468 6.523664 2.775371 1.349415 8 N 7.145097 4.948471 6.340049 4.780372 2.188069 9 N 9.346512 12.841571 15.776959 9.537494 11.084861 10 C 3.853951 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662106 2.957581 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915735 4.091197 6.377390 2.814715 5.019897 15 C 1.747558 4.142858 7.830075 3.017309 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249762 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251827 9.965667 4.387431 5.650168 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650501 21 C 5.946295 3.793657 6.066195 4.199683 1.341154 22 C 1.711045 6.001796 10.141761 5.127942 5.860857 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630073 11.123665 5.183635 6.606429 25 C 7.063485 5.353431 6.575902 4.015152 2.087647 26 C 4.700494 8.715662 12.425769 6.547297 7.726288 27 C 4.971126 8.060544 11.066326 4.908053 6.696218 28 C 6.074675 9.991036 13.529662 7.470372 8.746876 29 C 6.288426 9.423027 12.287114 6.078158 7.848236 30 C 6.761767 10.313817 13.471496 7.272882 8.805593 31 C 8.186359 11.704002 14.730737 8.498307 10.043528 32 H 2.768741 2.335918 6.067364 3.302529 4.099691 33 H 3.269584 3.890122 7.435274 2.588981 2.072530 34 H 3.396694 2.304288 6.347598 3.352949 2.058642 35 H 4.379233 4.948871 6.933122 2.526414 5.187008 36 H 4.785426 3.902681 5.441932 3.101073 5.164690 37 H 3.825417 4.598870 7.061580 3.844150 5.932442 38 H 5.198041 4.597158 6.383430 0.976490 2.440182 39 H 6.457642 4.490856 4.495906 2.322617 3.852153 40 H 6.933472 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447361 42 H 5.850977 3.417572 6.092128 4.873798 2.130833 43 H 2.446576 6.811839 11.101196 6.171665 6.683340 44 H 7.998406 6.355023 7.067238 4.609480 3.128838 45 H 4.431603 8.686019 12.661357 7.040516 7.963706 46 H 4.900508 7.444340 10.145076 3.985736 6.049861 47 H 6.774614 10.846702 14.521966 8.507370 9.648250 48 H 7.112147 9.903600 12.408735 6.237590 8.161508 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.956633 2.253000 0.000000 9 N 7.607158 10.693281 12.691242 0.000000 10 C 3.226067 2.969901 4.486491 10.375159 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577112 2.425098 3.605136 10.424093 1.545775 13 C 4.665949 3.410363 4.382621 11.816244 1.533407 14 C 3.019351 5.376070 7.007812 10.088338 2.549511 15 C 1.297959 4.884286 6.486740 8.866183 2.552972 16 C 5.516730 4.293475 4.650956 12.916647 2.574844 17 C 5.491901 3.694711 4.702136 12.207957 2.546485 18 C 1.376248 5.983508 7.751202 6.861506 4.433054 19 C 6.846427 5.213528 5.193967 14.212608 3.864356 20 C 6.826894 4.719139 5.237659 13.560918 3.841579 21 C 6.050159 2.196917 1.323096 12.277751 3.593237 22 C 2.313746 6.462268 7.934659 7.770163 4.805987 23 C 7.388678 5.366281 5.446547 14.482745 4.329510 24 C 2.452232 6.701673 8.602800 5.392138 5.542900 25 C 6.395517 1.322852 1.352428 11.736339 4.116248 26 C 3.741237 7.872417 9.663714 4.830544 6.827987 27 C 2.827723 6.519369 8.600135 4.831875 5.607107 28 C 4.875227 8.733959 10.593250 3.508965 7.927547 29 C 4.212376 7.531769 9.628935 3.510028 6.899316 30 C 5.068371 8.585722 10.581521 2.591095 7.963292 31 C 6.462915 9.718779 11.720815 1.162525 9.281033 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960826 2.729207 4.163567 9.448703 2.159093 34 H 4.056055 3.300537 3.916810 11.104358 2.193421 35 H 2.787440 5.284391 7.157581 9.302805 2.826530 36 H 4.057025 5.498813 6.957189 11.052067 2.764093 37 H 3.253367 6.381020 7.967710 10.130430 3.498705 38 H 3.781099 1.923717 4.052783 9.710391 1.932044 39 H 5.263830 3.546747 4.945085 11.505357 2.707553 40 H 7.578891 6.048424 5.746321 15.052532 4.727222 41 H 7.568756 5.297088 5.826744 13.970366 4.711690 42 H 6.401000 3.226019 2.151955 12.884591 4.001866 43 H 3.357589 7.319352 8.675435 7.741404 5.824763 44 H 7.099285 2.102362 2.149127 11.899230 4.950428 45 H 4.104648 8.275014 9.908407 5.631970 7.117394 46 H 2.446317 5.786389 7.947034 5.651977 4.828393 47 H 5.842012 9.678492 11.461796 3.490787 8.905502 48 H 4.841936 7.678498 9.835849 3.492843 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913840 18 C 3.671717 4.443028 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823461 20 C 4.741486 4.802045 2.440922 4.679927 6.166444 21 C 4.894419 2.531226 3.605668 6.109148 5.428925 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936744 5.566011 7.039519 5.325339 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142202 26 C 6.166254 6.698401 8.332607 6.601816 4.727231 27 C 5.216368 5.823935 7.054967 5.366508 4.118810 28 C 7.357298 7.827957 9.436254 7.675437 5.974248 29 C 6.578293 7.091351 8.324568 6.637820 5.503837 30 C 7.539263 8.004439 9.437798 7.695810 6.303773 31 C 8.913465 9.327077 10.736874 9.001201 7.714118 32 H 1.094479 2.814511 2.631272 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830886 4.230411 3.119047 35 H 2.164246 4.180703 3.539683 1.090966 2.741553 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778565 3.744701 39 H 3.756996 3.870880 2.129759 3.637643 4.940326 40 H 5.146737 5.084341 3.426255 5.615281 6.464021 41 H 5.625598 5.710281 3.426299 5.386964 7.024527 42 H 5.083811 2.871087 3.914096 6.384883 5.612519 43 H 4.945662 5.448413 7.188404 5.796435 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979343 45 H 6.352986 6.869382 8.599112 6.911011 4.857618 46 H 4.562620 5.229564 6.210454 4.602950 3.710317 47 H 8.297153 8.727928 10.419695 8.651796 6.871307 48 H 7.041765 7.527684 8.575429 6.965457 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736467 4.287117 6.820683 4.493856 4.968092 22 C 6.653921 7.288709 1.372863 8.006430 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791932 1.469603 9.262379 9.160178 25 C 4.871493 4.318852 7.248294 5.537533 5.044196 26 C 9.122909 9.148623 2.509623 10.487866 10.513869 27 C 8.113231 7.573744 2.480287 9.413075 8.944090 28 C 10.318475 10.142675 3.778293 11.675643 11.520574 29 C 9.433842 8.741772 3.759709 10.716437 10.101460 30 C 10.463317 9.965838 4.270439 11.784959 11.338933 31 C 11.808588 11.183249 5.698989 13.115604 12.546374 32 H 2.737043 3.851309 4.306125 3.966281 4.817540 33 H 4.135217 4.487856 3.620972 5.466217 5.743500 34 H 2.891719 4.126244 4.777552 4.168835 5.120368 35 H 4.553594 3.838175 4.086076 5.572316 4.988959 36 H 3.356476 2.997683 5.341053 4.137350 3.839466 37 H 4.534305 4.626661 4.294582 5.495207 5.570967 38 H 4.016373 2.898825 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665854 4.780471 7.093622 4.351194 5.340931 43 H 7.572337 8.327941 2.219235 8.914227 9.580805 44 H 5.757950 4.867451 7.953634 6.318822 5.497744 45 H 9.245019 9.539570 2.743362 10.613046 10.879459 46 H 7.351405 6.614988 2.666938 8.605746 7.973208 47 H 11.249336 11.172308 4.654271 12.615564 12.549178 48 H 9.774639 8.825230 4.627522 11.002005 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036202 8.844042 0.000000 24 C 7.816117 2.537485 9.796366 0.000000 25 C 2.088504 7.657090 5.589253 7.944002 0.000000 26 C 8.863070 3.026007 11.097042 1.402629 9.064732 27 C 7.977625 3.773731 9.755371 1.402182 7.751349 28 C 9.901549 4.408750 12.200890 2.424060 9.890174 29 C 9.114582 4.955439 10.989123 2.424701 8.696977 30 C 10.020009 5.215677 12.157199 2.801044 9.726799 31 C 11.247016 6.620590 13.427236 4.229613 10.804107 32 H 4.930569 4.211799 4.837614 5.685543 6.023353 33 H 3.203506 3.816091 6.126253 4.646972 3.869982 34 H 2.644977 4.592450 5.110264 6.042241 4.134003 35 H 6.390866 4.862542 5.727402 4.886713 6.512239 36 H 6.128955 5.779474 4.315674 6.388854 6.559181 37 H 6.991042 4.636393 5.931113 5.351696 7.578698 38 H 3.677385 5.656729 5.119684 5.614998 3.141403 39 H 4.677416 7.270700 3.372761 7.413554 4.267012 40 H 5.003095 8.507873 2.161972 9.978249 6.284228 41 H 5.755397 9.427337 2.144303 9.832589 5.512388 42 H 1.081213 6.934026 5.131890 8.204542 3.148262 43 H 7.602780 1.080661 9.815390 2.947049 8.461779 44 H 3.134150 8.477135 6.176376 8.508778 1.081417 45 H 9.016650 2.729468 11.340675 2.164275 9.445073 46 H 7.369869 4.037324 8.850017 2.145964 7.037083 47 H 10.756280 5.069346 13.191307 3.407429 10.805206 48 H 9.440359 5.897363 11.142512 3.408302 8.796420 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137531 8.072390 7.516128 8.388233 33 H 5.724758 4.959283 6.827007 6.197025 7.035169 34 H 7.067293 6.504725 8.287847 7.812329 8.621921 35 H 6.224132 4.673009 7.163235 5.859129 7.011338 36 H 7.682960 6.353524 8.740555 7.592808 8.705891 37 H 6.511197 5.540273 7.606907 6.790517 7.733292 38 H 6.937306 5.272664 7.792679 6.349004 7.540698 39 H 8.799831 7.016083 9.685933 8.091635 9.375338 40 H 11.144925 10.237302 12.381632 11.568087 12.580711 41 H 11.211652 9.485825 12.145380 10.565202 11.855805 42 H 9.183143 8.526927 10.302050 9.719850 10.551078 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628691 8.166240 10.342556 8.990653 10.053537 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352686 3.259400 0.000000 34 H 9.983750 2.602145 1.779798 0.000000 35 H 8.252678 3.058808 4.254775 4.738210 0.000000 36 H 9.984333 2.498499 4.713488 4.524659 1.776397 37 H 9.041591 2.475766 4.854602 4.871503 1.774394 38 H 8.708393 4.031755 2.590984 3.460235 3.479937 39 H 10.524013 4.309883 4.524474 4.584989 3.530551 40 H 13.938098 4.492689 6.144220 4.648777 6.444181 41 H 13.000185 5.796716 6.597034 6.121139 5.549530 42 H 11.824376 4.890378 3.588092 2.544641 6.823650 43 H 6.630904 5.145046 4.654723 5.372547 5.919683 44 H 11.034075 6.955121 4.763838 5.186170 7.107919 45 H 4.580171 6.837141 5.914357 7.076215 6.693348 46 H 4.596625 5.569427 4.485454 6.007440 3.808812 47 H 2.673788 8.950451 7.708660 9.122334 8.185002 48 H 2.674431 8.045497 6.697181 8.343871 6.072731 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813903 0.000000 39 H 3.150835 4.694774 2.413518 0.000000 40 H 4.942839 6.142393 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500100 4.298667 42 H 6.392814 7.164344 4.507441 5.345856 4.639830 43 H 6.815962 5.598580 6.650132 8.331173 9.347682 44 H 7.242559 8.325090 3.665314 4.650116 7.100206 45 H 7.997236 6.729824 7.455324 9.302925 11.181115 46 H 5.517869 4.920997 4.374448 6.001142 9.482347 47 H 9.728433 8.524077 8.818572 10.742194 13.283608 48 H 7.835679 7.198961 6.444951 8.069145 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217753 0.000000 43 H 10.472521 7.597208 0.000000 44 H 5.775707 4.165363 9.283977 0.000000 45 H 11.649124 9.214094 2.256005 10.091571 0.000000 46 H 8.468151 7.982863 4.790296 7.426946 4.295988 47 H 13.195827 11.109490 4.703400 11.264611 2.453585 48 H 10.510199 10.134706 6.341532 8.971657 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332192640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1446 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000590 -0.000002798 -0.000001973 2 9 0.000000390 -0.000001981 -0.000000440 3 9 -0.000000252 0.000001266 0.000000412 4 8 -0.000000257 0.000001291 0.000000537 5 7 0.000000123 -0.000000930 0.000002661 6 7 0.000000140 -0.000000181 -0.000001355 7 7 -0.000000175 0.000000264 0.000003402 8 7 0.000000002 -0.000000856 0.000004743 9 7 -0.000000334 0.000002097 -0.000000738 10 6 0.000000012 0.000000074 0.000000157 11 6 0.000000112 -0.000000340 -0.000001337 12 6 0.000000162 -0.000001084 0.000001265 13 6 -0.000000120 0.000000380 0.000000207 14 6 -0.000000093 0.000000883 -0.000002442 15 6 0.000000170 -0.000000954 -0.000001367 16 6 0.000000087 -0.000000697 0.000000130 17 6 -0.000000357 0.000001738 0.000000563 18 6 0.000000219 -0.000001095 -0.000001488 19 6 0.000000200 -0.000000382 0.000000114 20 6 -0.000000456 0.000002062 0.000000626 21 6 0.000000260 -0.000001566 0.000003569 22 6 0.000000580 -0.000002424 -0.000001795 23 6 -0.000000233 0.000001012 0.000000237 24 6 0.000000150 -0.000000405 -0.000001322 25 6 -0.000000259 0.000000267 0.000004763 26 6 0.000000305 -0.000001208 -0.000001602 27 6 -0.000000161 0.000001044 -0.000000963 28 6 0.000000156 -0.000000573 -0.000001410 29 6 -0.000000313 0.000001661 -0.000000737 30 6 -0.000000115 0.000000900 -0.000001073 31 6 -0.000000377 0.000001469 -0.000000793 32 1 0.000000286 -0.000001141 -0.000001742 33 1 0.000000215 -0.000001298 0.000001276 34 1 0.000000385 -0.000002172 0.000000908 35 1 -0.000000274 0.000001793 -0.000002124 36 1 -0.000000190 0.000001387 -0.000002382 37 1 -0.000000026 0.000000628 -0.000003531 38 1 -0.000000332 0.000001358 0.000001615 39 1 -0.000000515 0.000002573 0.000000764 40 1 0.000000223 -0.000001234 -0.000000196 41 1 -0.000000648 0.000003128 0.000000864 42 1 0.000000404 -0.000002584 0.000003267 43 1 0.000000720 -0.000003337 -0.000001994 44 1 -0.000000375 0.000001049 0.000005471 45 1 0.000000516 -0.000002297 -0.000001984 46 1 -0.000000289 0.000001612 -0.000000685 47 1 0.000000285 -0.000001167 -0.000001673 48 1 -0.000000538 0.000002770 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 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= -2.27D-12 DEPred=-2.33D-11 R= 9.76D-02 Trust test= 9.76D-02 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.71825664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00001 0.00001 1.09768 D12 -3.12506 0.00000 0.00000 0.00001 0.00001 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10403 0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04490 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 0.00000 0.00000 0.00001 0.00001 -2.98953 D34 -0.82275 0.00000 0.00000 0.00001 0.00001 -0.82273 D35 1.22603 0.00000 0.00000 0.00001 0.00001 1.22604 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93883 0.00000 0.00000 0.00001 0.00001 -2.93881 D38 -0.89005 0.00000 0.00000 0.00001 0.00001 -0.89004 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05437 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 0.00000 0.00000 0.00001 0.00001 -0.97612 D56 -3.06562 0.00000 0.00000 0.00001 0.00001 -3.06562 D57 -1.06837 -0.00000 0.00000 0.00000 0.00000 -1.06836 D58 3.11265 -0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02315 -0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06351 0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02598 D63 1.92543 0.00000 0.00000 0.00003 0.00003 1.92546 D64 -1.24356 0.00000 0.00000 0.00003 0.00003 -1.24353 D65 -2.17937 0.00000 0.00000 0.00003 0.00003 -2.17934 D66 0.93483 0.00000 0.00000 0.00003 0.00003 0.93486 D67 -0.11276 0.00000 0.00000 0.00003 0.00003 -0.11273 D68 3.00144 0.00000 0.00000 0.00003 0.00003 3.00147 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D88 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D89 -3.05333 0.00000 0.00000 0.00001 0.00001 -3.05332 D90 0.08877 0.00000 0.00000 0.00001 0.00001 0.08878 D91 0.09216 0.00000 0.00000 0.00001 0.00001 0.09218 D92 -3.04892 0.00000 0.00000 0.00002 0.00002 -3.04891 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.187155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704322 2.570911 2 9 0 -3.564813 -1.109966 1.739321 3 9 0 -6.999563 -1.094711 -1.432785 4 8 0 -0.861950 0.278042 -1.256869 5 7 0 -2.124812 2.034347 0.723215 6 7 0 1.547878 -1.024385 0.235681 7 7 0 -1.821407 2.733834 -0.390151 8 7 0 -3.503518 3.733407 0.726705 9 7 0 8.642957 0.946411 -1.673419 10 6 0 -1.552118 -0.213004 -0.137311 11 6 0 -0.886025 -1.565489 0.263588 12 6 0 -1.425642 0.802110 1.021555 13 6 0 -3.028449 -0.454672 -0.474032 14 6 0 -0.803093 -2.517125 -0.931034 15 6 0 0.477273 -1.386095 0.874173 16 6 0 -3.962271 -0.887618 0.467569 17 6 0 -3.505748 -0.250997 -1.770245 18 6 0 2.648430 -0.970102 1.060239 19 6 0 -5.297764 -1.109791 0.177580 20 6 0 -4.837598 -0.460829 -2.112643 21 6 0 -3.129605 2.640740 1.372346 22 6 0 2.400712 -1.306978 2.367871 23 6 0 -5.712840 -0.887132 -1.126555 24 6 0 3.943310 -0.567492 0.493736 25 6 0 -2.678024 3.740842 -0.344540 26 6 0 5.121881 -0.592245 1.253818 27 6 0 4.010127 -0.145488 -0.841765 28 6 0 6.330824 -0.203703 0.702315 29 6 0 5.214299 0.244699 -1.404713 30 6 0 6.383937 0.218578 -0.633774 31 6 0 7.629325 0.619766 -1.207246 32 1 0 -1.530010 -2.010461 1.028551 33 1 0 -0.367203 1.031171 1.170239 34 1 0 -1.840304 0.404095 1.947691 35 1 0 -0.145415 -2.104255 -1.697326 36 1 0 -1.793428 -2.677846 -1.364714 37 1 0 -0.405334 -3.484099 -0.612455 38 1 0 -1.056706 1.232883 -1.319160 39 1 0 -2.797730 0.074410 -2.524084 40 1 0 -5.986096 -1.444405 0.944412 41 1 0 -5.196019 -0.299733 -3.123025 42 1 0 -3.543939 2.261851 2.296355 43 1 0 3.083537 -1.339345 3.204847 44 1 0 -2.698124 4.503498 -1.110969 45 1 0 5.101923 -0.923739 2.286720 46 1 0 3.099305 -0.127519 -1.429605 47 1 0 7.236902 -0.227450 1.298222 48 1 0 5.255655 0.571132 -2.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601784 4.267222 6.291716 0.000000 5 N 5.064553 3.604550 6.180820 2.932603 0.000000 6 N 2.560083 5.329903 8.709045 3.119502 4.804392 7 N 5.922116 4.727463 6.523660 2.775368 1.349415 8 N 7.145126 4.948475 6.340066 4.780376 2.188069 9 N 9.346511 12.841539 15.776962 9.537479 11.084779 10 C 3.853966 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389765 3.834667 12 C 3.662134 2.957579 6.378895 2.404913 1.447844 13 C 5.010137 2.369816 4.135046 2.417317 2.906059 14 C 3.915720 4.091208 6.377402 2.814709 5.019898 15 C 1.747557 4.142848 7.830073 3.017318 4.300356 16 C 5.223595 1.350839 3.588785 3.734225 3.461140 17 C 6.249767 3.613637 3.610052 2.744650 3.653371 18 C 2.535651 6.251808 9.965665 4.387439 5.650145 19 C 6.530185 2.332842 2.342995 4.864171 4.500105 20 C 7.395311 4.108405 2.353318 4.133286 4.650505 21 C 5.946320 3.793662 6.066212 4.199687 1.341154 22 C 1.711045 6.001781 10.141756 5.127961 5.860863 23 C 7.489512 3.588443 1.338851 4.990565 4.983034 24 C 3.976363 7.630051 11.123665 5.183635 6.606386 25 C 7.063518 5.353430 6.575907 4.015153 2.087647 26 C 4.700494 8.715641 12.425768 6.547304 7.726259 27 C 4.971126 8.060517 11.066327 4.908037 6.696142 28 C 6.074675 9.991012 13.529662 7.470373 8.746833 29 C 6.288425 9.422997 12.287117 6.078139 7.848151 30 C 6.761767 10.313789 13.471497 7.272872 8.805524 31 C 8.186358 11.703972 14.730739 8.498294 10.043451 32 H 2.768737 2.335918 6.067354 3.302528 4.099694 33 H 3.269622 3.890120 7.435275 2.588982 2.072531 34 H 3.396714 2.304285 6.347597 3.352949 2.058642 35 H 4.379218 4.948883 6.933146 2.526413 5.187009 36 H 4.785415 3.902703 5.441948 3.101058 5.164690 37 H 3.825392 4.598877 7.061585 3.844148 5.932442 38 H 5.198072 4.597157 6.383428 0.976490 2.440183 39 H 6.457651 4.490856 4.495906 2.322616 3.852158 40 H 6.933461 2.570281 2.607770 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447366 42 H 5.850996 3.417583 6.092153 4.873803 2.130833 43 H 2.446576 6.811823 11.101189 6.171687 6.683352 44 H 7.998442 6.355021 7.067240 4.609480 3.128838 45 H 4.431603 8.686002 12.661355 7.040531 7.963700 46 H 4.900506 7.444311 10.145078 3.985707 6.049769 47 H 6.774614 10.846679 14.521966 8.507375 9.648215 48 H 7.112147 9.903568 12.408739 6.237561 8.161405 6 7 8 9 10 6 N 0.000000 7 N 5.086054 0.000000 8 N 6.956600 2.253000 0.000000 9 N 7.607158 10.693203 12.691131 0.000000 10 C 3.226055 2.969899 4.486496 10.375135 0.000000 11 C 2.493482 4.448201 5.928242 10.043064 1.560005 12 C 3.577080 2.425098 3.605136 10.424030 1.545775 13 C 4.665944 3.410360 4.382632 11.816230 1.533408 14 C 3.019364 5.376066 7.007819 10.088364 2.549511 15 C 1.297960 4.884287 6.486736 8.866183 2.552973 16 C 5.516722 4.293471 4.650965 12.916628 2.574844 17 C 5.491903 3.694709 4.702152 12.207957 2.546485 18 C 1.376248 5.983495 7.751174 6.861506 4.433049 19 C 6.846420 5.213523 5.193979 14.212595 3.864356 20 C 6.826897 4.719137 5.237678 13.560923 3.841580 21 C 6.050124 2.196917 1.323096 12.277649 3.593242 22 C 2.313746 6.462285 7.934660 7.770162 4.805994 23 C 7.388677 5.366278 5.446564 14.482744 4.329510 24 C 2.452232 6.701640 8.602747 5.392137 5.542888 25 C 6.395490 1.322853 1.352428 11.736242 4.116250 26 C 3.741236 7.872400 9.663675 4.830544 6.827981 27 C 2.827723 6.519297 8.600045 4.831875 5.607083 28 C 4.875227 8.733926 10.593191 3.508965 7.927536 29 C 4.212376 7.531685 9.628830 3.510029 6.899290 30 C 5.068370 8.585659 10.581432 2.591095 7.963273 31 C 6.462915 9.718707 11.720714 1.162525 9.281011 32 H 3.327819 4.960440 6.080943 10.933114 2.142563 33 H 2.960784 2.729210 4.163565 9.448627 2.159093 34 H 4.056021 3.300537 3.916810 11.104293 2.193421 35 H 2.787449 5.284388 7.157589 9.302828 2.826533 36 H 4.057034 5.498803 6.957198 11.052090 2.764090 37 H 3.253393 6.381017 7.967715 10.130481 3.498705 38 H 3.781091 1.923715 4.052786 9.710357 1.932044 39 H 5.263835 3.546747 4.945101 11.505362 2.707553 40 H 7.578884 6.048419 5.746331 15.052516 4.727223 41 H 7.568762 5.297087 5.826765 13.970379 4.711690 42 H 6.400963 3.226019 2.151955 12.884484 4.001873 43 H 3.357589 7.319377 8.675442 7.741403 5.824772 44 H 7.099260 2.102362 2.149127 11.899132 4.950428 45 H 4.104647 8.275021 9.908394 5.631970 7.117396 46 H 2.446318 5.786295 7.946930 5.651978 4.828361 47 H 5.842011 9.678470 11.461747 3.490787 8.905495 48 H 4.841937 7.678391 9.835721 3.492843 7.228828 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068350 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819920 4.485907 17 C 3.567536 3.637309 1.396233 3.625459 4.913843 18 C 3.671718 4.443005 5.903102 4.274513 2.218466 19 C 4.436045 4.400111 2.450218 4.838561 5.823456 20 C 4.741485 4.802046 2.440923 4.679934 6.166445 21 C 4.894422 2.531226 3.605679 6.109156 5.428918 22 C 3.911198 4.571849 6.186972 4.755164 2.436598 23 C 5.068610 5.084090 2.796205 5.176941 6.524521 24 C 4.936744 5.565973 7.039512 5.325353 3.581655 25 C 5.633670 3.474309 4.212115 6.559077 6.142202 26 C 6.166254 6.698375 8.332603 6.601822 4.727230 27 C 5.216369 5.823872 7.054954 5.366537 4.118810 28 C 7.357299 7.827920 9.436247 7.675449 5.974248 29 C 6.578295 7.091284 8.324553 6.637850 5.503837 30 C 7.539264 8.004383 9.437786 7.695832 6.303773 31 C 8.913466 9.327016 10.736861 9.001225 7.714118 32 H 1.094479 2.814515 2.631265 2.150601 2.107807 33 H 2.798899 1.093101 3.463176 4.146776 2.577590 34 H 2.761541 1.089995 2.830885 4.230412 3.119036 35 H 2.164245 4.180700 3.539698 1.090966 2.741551 36 H 2.170735 4.235521 2.694642 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718581 38 H 3.219490 2.408449 2.729443 3.778561 3.744710 39 H 3.756994 3.870882 2.129759 3.637642 4.940331 40 H 5.146738 5.084340 3.426256 5.615296 6.464014 41 H 5.625597 5.710283 3.426299 5.386970 7.024530 42 H 5.083816 2.871087 3.914112 6.384895 5.612509 43 H 4.945661 5.448421 7.188406 5.796427 3.496690 44 H 6.481182 4.457257 5.009816 7.274109 6.979344 45 H 6.352985 6.869374 8.599112 6.911008 4.857617 46 H 4.562622 5.229488 6.210437 4.602988 3.710317 47 H 8.297153 8.727899 10.419691 8.651804 6.871307 48 H 7.041767 7.527605 8.575410 6.965494 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637728 6.811949 0.000000 19 C 1.384556 2.782601 7.996286 0.000000 20 C 2.757868 1.391075 8.146604 2.424464 0.000000 21 C 3.736478 4.287132 6.820652 4.493869 4.968110 22 C 6.653913 7.288714 1.372863 8.006421 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912104 7.791935 1.469603 9.262369 9.160182 25 C 4.871495 4.318859 7.248276 5.537535 5.044204 26 C 9.122897 9.148628 2.509623 10.487856 10.513874 27 C 8.113214 7.573743 2.480287 9.413064 8.944093 28 C 10.318461 10.142679 3.778293 11.675632 11.520579 29 C 9.433823 8.741770 3.759709 10.716425 10.101464 30 C 10.463300 9.965839 4.270439 11.784948 11.338937 31 C 11.808570 11.183248 5.698989 13.115591 12.546378 32 H 2.737037 3.851300 4.306125 3.966274 4.817530 33 H 4.135216 4.487857 3.620944 5.466216 5.743501 34 H 2.891717 4.126244 4.777523 4.168833 5.120368 35 H 4.553611 3.838192 4.086078 5.572336 4.988980 36 H 3.356495 2.997681 5.341057 4.137370 3.839471 37 H 4.534310 4.626661 4.294597 5.495213 5.570969 38 H 4.016371 2.898825 4.923690 5.070989 4.218225 39 H 3.351364 1.084183 6.602957 3.866715 2.148680 40 H 2.152501 3.865968 8.648319 1.083420 3.410579 41 H 3.841888 2.165503 8.915406 3.400080 1.084108 42 H 3.665872 4.780491 7.093584 4.351215 5.340955 43 H 7.572329 8.327948 2.219235 8.914216 9.580808 44 H 5.757950 4.867456 7.953621 6.318821 5.497749 45 H 9.245011 9.539577 2.743361 10.613037 10.879465 46 H 7.351386 6.614984 2.666937 8.605734 7.973210 47 H 11.249324 11.172313 4.654271 12.615554 12.549184 48 H 9.774618 8.825225 4.627522 11.001993 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036218 8.844037 0.000000 24 C 7.816063 2.537485 9.796364 0.000000 25 C 2.088504 7.657102 5.589258 7.943961 0.000000 26 C 8.863028 3.026007 11.097041 1.402629 9.064706 27 C 7.977539 3.773730 9.755369 1.402182 7.751268 28 C 9.901491 4.408749 12.200888 2.424060 9.890130 29 C 9.114484 4.955438 10.989121 2.424701 8.696881 30 C 10.019924 5.215676 12.157197 2.801043 9.726723 31 C 11.246920 6.620589 13.427234 4.229613 10.804019 32 H 4.930576 4.211797 4.837604 5.685545 6.023355 33 H 3.203503 3.816099 6.126254 4.646924 3.869983 34 H 2.644977 4.592444 5.110263 6.042198 4.134003 35 H 6.390873 4.862534 5.727425 4.886723 6.512242 36 H 6.128967 5.779470 4.315688 6.388865 6.559179 37 H 6.991048 4.636387 5.931118 5.351725 7.578699 38 H 3.677388 5.656751 5.119682 5.614990 3.141403 39 H 4.677431 7.270712 3.372761 7.413562 4.267021 40 H 5.003107 8.507859 2.161972 9.978236 6.284229 41 H 5.755415 9.427343 2.144303 9.832598 5.512398 42 H 1.081213 6.934013 5.131913 8.204482 3.148262 43 H 7.602781 1.080661 9.815385 2.947048 8.461799 44 H 3.134150 8.477151 6.176379 8.508741 1.081417 45 H 9.016632 2.729468 11.340673 2.164275 9.445074 46 H 7.369771 4.037323 8.850014 2.145964 7.036982 47 H 10.756230 5.069346 13.191306 3.407429 10.805173 48 H 9.440242 5.897362 11.142510 3.408302 8.796298 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516131 8.388235 33 H 5.724727 4.959204 6.826963 6.196941 7.035102 34 H 7.067261 6.504663 8.287805 7.812262 8.621863 35 H 6.224133 4.673037 7.163242 5.859159 7.011357 36 H 7.682965 6.353547 8.740564 7.592833 8.705909 37 H 6.511214 5.540325 7.606934 6.790573 7.733335 38 H 6.937309 5.272628 7.792672 6.348963 7.540673 39 H 8.799842 7.016087 9.685943 8.091638 9.375344 40 H 11.144912 10.237289 12.381618 11.568073 12.580696 41 H 11.211662 9.485834 12.145392 10.565213 11.855817 42 H 9.183092 8.526839 10.301983 9.719750 10.550988 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628670 8.166160 10.342516 8.990556 10.053462 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352613 3.259405 0.000000 34 H 9.983688 2.602150 1.779799 0.000000 35 H 8.252699 3.058808 4.254764 4.738208 0.000000 36 H 9.984354 2.498501 4.713482 4.524664 1.776397 37 H 9.041639 2.475763 4.854597 4.871503 1.774394 38 H 8.708362 4.031755 2.590987 3.460236 3.479936 39 H 10.524018 4.309874 4.524475 4.584989 3.530565 40 H 13.938082 4.492684 6.144220 4.648775 6.444202 41 H 13.000197 5.796706 6.597036 6.121140 5.549551 42 H 11.824276 4.890388 3.588086 2.544641 6.823660 43 H 6.630903 5.145044 4.654738 5.372545 5.919673 44 H 11.033986 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837140 5.914350 7.076199 6.693339 46 H 4.596625 5.569431 4.485357 6.007369 3.808854 47 H 2.673788 8.950452 7.708626 9.122299 8.185005 48 H 2.674431 8.045501 6.697083 8.343795 6.072770 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979779 4.813901 0.000000 39 H 3.150821 4.694771 2.413518 0.000000 40 H 4.942864 6.142401 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392834 7.164353 4.507444 5.345873 4.639850 43 H 6.815957 5.598570 6.650159 8.331186 9.347666 44 H 7.242553 8.325090 3.665313 4.650123 7.100204 45 H 7.997232 6.729824 7.455341 9.302938 11.181102 46 H 5.517900 4.921063 4.374394 6.001141 9.482334 47 H 9.728440 8.524097 8.818571 10.742206 13.283593 48 H 7.835712 7.199029 6.444895 8.069144 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217777 0.000000 43 H 10.472526 7.597198 0.000000 44 H 5.775714 4.165362 9.284002 0.000000 45 H 11.649134 9.214066 2.256007 10.091577 0.000000 46 H 8.468160 7.982767 4.790294 7.426846 4.295988 47 H 13.195839 11.109430 4.703400 11.264583 2.453586 48 H 10.510210 10.134591 6.341531 8.971531 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758327 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339506528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000634 -0.000002742 -0.000001721 2 9 0.000000419 -0.000002041 -0.000000191 3 9 -0.000000288 0.000001266 0.000000361 4 8 -0.000000229 0.000001284 0.000000582 5 7 -0.000000003 -0.000000795 0.000002774 6 7 -0.000000066 -0.000000321 -0.000001309 7 7 -0.000000118 0.000000395 0.000003398 8 7 -0.000000003 -0.000001069 0.000004946 9 7 -0.000000474 0.000001996 -0.000000682 10 6 -0.000000099 0.000000081 0.000000259 11 6 0.000000117 -0.000000379 -0.000001442 12 6 0.000000264 -0.000001298 0.000001244 13 6 -0.000000080 0.000000361 0.000000312 14 6 -0.000000143 0.000001015 -0.000002406 15 6 0.000000358 -0.000000803 -0.000001673 16 6 0.000000211 -0.000000560 -0.000000301 17 6 -0.000000356 0.000001747 0.000000583 18 6 0.000000302 -0.000001041 -0.000001503 19 6 -0.000000087 -0.000000416 -0.000000098 20 6 -0.000000362 0.000002089 0.000000594 21 6 0.000000143 -0.000001553 0.000003541 22 6 0.000000447 -0.000002486 -0.000001783 23 6 -0.000000176 0.000000941 0.000000560 24 6 0.000000074 -0.000000413 -0.000001362 25 6 -0.000000119 0.000000253 0.000004534 26 6 0.000000352 -0.000001155 -0.000001607 27 6 -0.000000177 0.000001016 -0.000000936 28 6 0.000000146 -0.000000533 -0.000001526 29 6 -0.000000280 0.000001645 -0.000000724 30 6 -0.000000148 0.000000842 -0.000000951 31 6 -0.000000164 0.000001593 -0.000000900 32 1 0.000000302 -0.000001196 -0.000001714 33 1 0.000000202 -0.000001274 0.000001268 34 1 0.000000409 -0.000002119 0.000000889 35 1 -0.000000292 0.000001764 -0.000002118 36 1 -0.000000180 0.000001364 -0.000002381 37 1 0.000000005 0.000000602 -0.000003554 38 1 -0.000000327 0.000001365 0.000001618 39 1 -0.000000553 0.000002585 0.000000759 40 1 0.000000293 -0.000001236 -0.000000166 41 1 -0.000000652 0.000003140 0.000000846 42 1 0.000000425 -0.000002575 0.000003199 43 1 0.000000733 -0.000003339 -0.000001965 44 1 -0.000000406 0.000001103 0.000005466 45 1 0.000000517 -0.000002289 -0.000001938 46 1 -0.000000300 0.000001605 -0.000000710 47 1 0.000000269 -0.000001165 -0.000001661 48 1 -0.000000538 0.000002746 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001491 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 0.000000039 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= -2.23D-11 DEPred=-1.19D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.92368278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 0.00000 -0.00001 -0.00001 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 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0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.733103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704235 2.570934 2 9 0 -3.564829 -1.109998 1.739303 3 9 0 -6.999537 -1.094744 -1.432850 4 8 0 -0.861944 0.278087 -1.256832 5 7 0 -2.124859 2.034350 0.723254 6 7 0 1.547889 -1.024372 0.235684 7 7 0 -1.821441 2.733860 -0.390094 8 7 0 -3.503603 3.733379 0.726734 9 7 0 8.642990 0.946290 -1.673474 10 6 0 -1.552121 -0.212982 -0.137290 11 6 0 -0.886015 -1.565464 0.263601 12 6 0 -1.425675 0.802120 1.021589 13 6 0 -3.028444 -0.454665 -0.474034 14 6 0 -0.803075 -2.517091 -0.931026 15 6 0 0.477282 -1.386057 0.874184 16 6 0 -3.962273 -0.887637 0.467548 17 6 0 -3.505729 -0.250976 -1.770250 18 6 0 2.648441 -0.970071 1.060242 19 6 0 -5.297758 -1.109825 0.177538 20 6 0 -4.837571 -0.460822 -2.112669 21 6 0 -3.129683 2.640711 1.372368 22 6 0 2.400718 -1.306906 2.367884 23 6 0 -5.712820 -0.887153 -1.126599 24 6 0 3.943325 -0.567490 0.493728 25 6 0 -2.678081 3.740849 -0.344490 26 6 0 5.121894 -0.592227 1.253813 27 6 0 4.010147 -0.145531 -0.841787 28 6 0 6.330842 -0.203716 0.702298 29 6 0 5.214324 0.244625 -1.404747 30 6 0 6.383961 0.218519 -0.633806 31 6 0 7.629354 0.619673 -1.207290 32 1 0 -1.529994 -2.010447 1.028562 33 1 0 -0.367241 1.031196 1.170290 34 1 0 -1.840343 0.404089 1.947716 35 1 0 -0.145407 -2.104207 -1.697321 36 1 0 -1.793410 -2.677827 -1.364702 37 1 0 -0.405298 -3.484061 -0.612456 38 1 0 -1.056709 1.232927 -1.319114 39 1 0 -2.797706 0.074452 -2.524075 40 1 0 -5.986096 -1.444460 0.944357 41 1 0 -5.195981 -0.299715 -3.123053 42 1 0 -3.544032 2.261798 2.296361 43 1 0 3.083542 -1.339251 3.204863 44 1 0 -2.698179 4.503516 -1.110908 45 1 0 5.101932 -0.923687 2.286726 46 1 0 3.099327 -0.127574 -1.429630 47 1 0 7.236919 -0.227453 1.298207 48 1 0 5.255684 0.571022 -2.438512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601753 4.267222 6.291716 0.000000 5 N 5.064514 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329924 8.709044 3.119502 4.804434 7 N 5.922070 4.727470 6.523666 2.775372 1.349415 8 N 7.145090 4.948469 6.340041 4.780370 2.188069 9 N 9.346512 12.841581 15.776957 9.537497 11.084889 10 C 3.853947 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834667 12 C 3.662098 2.957581 6.378895 2.404912 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906055 14 C 3.915739 4.091192 6.377385 2.814717 5.019897 15 C 1.747558 4.142861 7.830076 3.017305 4.300361 16 C 5.223601 1.350839 3.588785 3.734225 3.461139 17 C 6.249761 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251834 9.965667 4.387428 5.650177 19 C 6.530197 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650499 21 C 5.946289 3.793654 6.066188 4.199682 1.341154 22 C 1.711045 6.001803 10.141764 5.127935 5.860857 23 C 7.489520 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630081 11.123665 5.183634 6.606444 25 C 7.063475 5.353431 6.575900 4.015152 2.087647 26 C 4.700494 8.715672 12.425770 6.547297 7.726308 27 C 4.971127 8.060551 11.066323 4.908053 6.696233 28 C 6.074675 9.991047 13.529663 7.470373 8.746900 29 C 6.288426 9.423034 12.287111 6.078160 7.848255 30 C 6.761767 10.313826 13.471494 7.272884 8.805616 31 C 8.186359 11.704012 14.730734 8.498310 10.043554 32 H 2.768743 2.335918 6.067368 3.302529 4.099690 33 H 3.269573 3.890123 7.435275 2.588981 2.072530 34 H 3.396689 2.304289 6.347599 3.352949 2.058642 35 H 4.379237 4.948866 6.933112 2.526416 5.187009 36 H 4.785429 3.902673 5.441925 3.101079 5.164690 37 H 3.825424 4.598867 7.061577 3.844151 5.932442 38 H 5.198032 4.597159 6.383431 0.976490 2.440182 39 H 6.457639 4.490856 4.495906 2.322617 3.852152 40 H 6.933477 2.570280 2.607772 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447360 42 H 5.850973 3.417566 6.092118 4.873796 2.130833 43 H 2.446576 6.811847 11.101200 6.171657 6.683338 44 H 7.998396 6.355023 7.067237 4.609480 3.128838 45 H 4.431603 8.686030 12.661360 7.040516 7.963726 46 H 4.900508 7.444344 10.145071 3.985735 6.049871 47 H 6.774614 10.846714 14.521967 8.507371 9.648275 48 H 7.112148 9.903606 12.408730 6.237592 8.161526 6 7 8 9 10 6 N 0.000000 7 N 5.086088 0.000000 8 N 6.956644 2.253000 0.000000 9 N 7.607158 10.693306 12.691280 0.000000 10 C 3.226070 2.969902 4.486489 10.375166 0.000000 11 C 2.493481 4.448204 5.928237 10.043062 1.560006 12 C 3.577122 2.425098 3.605136 10.424114 1.545775 13 C 4.665951 3.410365 4.382616 11.816248 1.533407 14 C 3.019346 5.376073 7.007809 10.088329 2.549511 15 C 1.297959 4.884286 6.486741 8.866182 2.552971 16 C 5.516733 4.293477 4.650951 12.916653 2.574843 17 C 5.491900 3.694712 4.702129 12.207956 2.546485 18 C 1.376248 5.983512 7.751213 6.861506 4.433056 19 C 6.846428 5.213530 5.193961 14.212612 3.864356 20 C 6.826892 4.719141 5.237651 13.560914 3.841579 21 C 6.050171 2.196917 1.323096 12.277787 3.593234 22 C 2.313746 6.462264 7.934661 7.770163 4.805986 23 C 7.388677 5.366284 5.446540 14.482744 4.329510 24 C 2.452232 6.701685 8.602819 5.392138 5.542904 25 C 6.395526 1.322852 1.352428 11.736371 4.116248 26 C 3.741236 7.872432 9.663741 4.830544 6.827992 27 C 2.827723 6.519382 8.600153 4.831874 5.607111 28 C 4.875227 8.733979 10.593281 3.508965 7.927553 29 C 4.212376 7.531786 9.628959 3.510028 6.899321 30 C 5.068370 8.585742 10.581551 2.591095 7.963298 31 C 6.462915 9.718802 11.720851 1.162525 9.281040 32 H 3.327817 4.960440 6.080934 10.933110 2.142563 33 H 2.960840 2.729205 4.163568 9.448728 2.159093 34 H 4.056066 3.300537 3.916810 11.104380 2.193421 35 H 2.787437 5.284394 7.157578 9.302797 2.826530 36 H 4.057022 5.498817 6.957185 11.052059 2.764094 37 H 3.253359 6.381022 7.967707 10.130413 3.498706 38 H 3.781101 1.923718 4.052782 9.710401 1.932044 39 H 5.263828 3.546748 4.945078 11.505353 2.707554 40 H 7.578893 6.048426 5.746315 15.052537 4.727222 41 H 7.568753 5.297090 5.826736 13.970359 4.711690 42 H 6.401013 3.226019 2.151955 12.884629 4.001862 43 H 3.357589 7.319345 8.675435 7.741404 5.824760 44 H 7.099293 2.102362 2.149127 11.899263 4.950428 45 H 4.104647 8.275029 9.908434 5.631970 7.117399 46 H 2.446318 5.786397 7.947046 5.651977 4.828396 47 H 5.842011 9.678513 11.461831 3.490787 8.905508 48 H 4.841936 7.678515 9.835873 3.492842 7.228866 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903634 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819903 4.485914 17 C 3.567538 3.637307 1.396233 3.625453 4.913839 18 C 3.671717 4.443036 5.903107 4.274504 2.218466 19 C 4.436045 4.400112 2.450218 4.838542 5.823463 20 C 4.741486 4.802044 2.440922 4.679923 6.166443 21 C 4.894417 2.531226 3.605662 6.109145 5.428927 22 C 3.911198 4.571846 6.186971 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176925 6.524524 24 C 4.936743 5.566024 7.039521 5.325334 3.581655 25 C 5.633669 3.474309 4.212110 6.559076 6.142202 26 C 6.166253 6.698417 8.332611 6.601809 4.727230 27 C 5.216368 5.823948 7.054968 5.366504 4.118810 28 C 7.357297 7.827975 9.436258 7.675429 5.974247 29 C 6.578293 7.091367 8.324570 6.637814 5.503837 30 C 7.539263 8.004457 9.437800 7.695803 6.303773 31 C 8.913464 9.327097 10.736877 9.001192 7.714118 32 H 1.094479 2.814509 2.631274 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146784 2.577598 34 H 2.761543 1.089995 2.830886 4.230411 3.119051 35 H 2.164246 4.180704 3.539678 1.090966 2.741554 36 H 2.170734 4.235521 2.694633 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778568 3.744698 39 H 3.756997 3.870879 2.129759 3.637644 4.940324 40 H 5.146736 5.084341 3.426255 5.615274 6.464023 41 H 5.625598 5.710281 3.426299 5.386962 7.024526 42 H 5.083808 2.871087 3.914088 6.384877 5.612522 43 H 4.945662 5.448411 7.188404 5.796436 3.496690 44 H 6.481183 4.457258 5.009815 7.274112 6.979343 45 H 6.352985 6.869398 8.599116 6.911003 4.857617 46 H 4.562620 5.229574 6.210453 4.602948 3.710317 47 H 8.297152 8.727947 10.419700 8.651787 6.871306 48 H 7.041765 7.527700 8.575430 6.965451 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637742 6.811944 0.000000 19 C 1.384556 2.782601 7.996298 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736462 4.287110 6.820695 4.493850 4.968085 22 C 6.653925 7.288707 1.372863 8.006434 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912121 7.791930 1.469603 9.262382 9.160176 25 C 4.871492 4.318849 7.248301 5.537532 5.044193 26 C 9.122915 9.148622 2.509623 10.487871 10.513868 27 C 8.113233 7.573741 2.480287 9.413076 8.944086 28 C 10.318481 10.142674 3.778293 11.675647 11.520572 29 C 9.433845 8.741769 3.759709 10.716438 10.101456 30 C 10.463322 9.965836 4.270439 11.784963 11.338930 31 C 11.808593 11.183247 5.698989 13.115607 12.546370 32 H 2.737045 3.851313 4.306125 3.966284 4.817544 33 H 4.135217 4.487855 3.620982 5.466217 5.743500 34 H 2.891720 4.126244 4.777562 4.168836 5.120368 35 H 4.553587 3.838169 4.086075 5.572308 4.988951 36 H 3.356469 2.997684 5.341051 4.137341 3.839464 37 H 4.534302 4.626661 4.294576 5.495203 5.570966 38 H 4.016373 2.898825 4.923684 5.070991 4.218226 39 H 3.351364 1.084183 6.602944 3.866716 2.148679 40 H 2.152500 3.865968 8.648335 1.083420 3.410580 41 H 3.841888 2.165503 8.915396 3.400079 1.084108 42 H 3.665846 4.780463 7.093637 4.351185 5.340921 43 H 7.572341 8.327939 2.219235 8.914232 9.580804 44 H 5.757950 4.867450 7.953640 6.318822 5.497743 45 H 9.245026 9.539571 2.743361 10.613052 10.879459 46 H 7.351406 6.614984 2.666938 8.605745 7.973202 47 H 11.249344 11.172308 4.654271 12.615570 12.549177 48 H 9.774641 8.825226 4.627522 11.002005 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036195 8.844043 0.000000 24 C 7.816137 2.537485 9.796366 0.000000 25 C 2.088504 7.657088 5.589252 7.944017 0.000000 26 C 8.863096 3.026007 11.097044 1.402629 9.064752 27 C 7.977644 3.773730 9.755369 1.402182 7.751364 28 C 9.901580 4.408750 12.200891 2.424060 9.890199 29 C 9.114606 4.955438 10.989121 2.424701 8.696998 30 C 10.020038 5.215677 12.157199 2.801044 9.726825 31 C 11.247049 6.620590 13.427235 4.229613 10.804137 32 H 4.930565 4.211799 4.837617 5.685543 6.023352 33 H 3.203508 3.816090 6.126253 4.646989 3.869982 34 H 2.644976 4.592455 5.110264 6.042256 4.134002 35 H 6.390863 4.862544 5.727393 4.886709 6.512239 36 H 6.128949 5.779475 4.315668 6.388850 6.559182 37 H 6.991039 4.636394 5.931111 5.351686 7.578698 38 H 3.677384 5.656722 5.119685 5.615001 3.141403 39 H 4.677410 7.270696 3.372761 7.413550 4.267010 40 H 5.003090 8.507878 2.161973 9.978253 6.284227 41 H 5.755389 9.427335 2.144303 9.832584 5.512385 42 H 1.081213 6.934033 5.131879 8.204564 3.148262 43 H 7.602782 1.080661 9.815393 2.947049 8.461774 44 H 3.134150 8.477131 6.176376 8.508791 1.081417 45 H 9.016677 2.729469 11.340678 2.164275 9.445093 46 H 7.369882 4.037324 8.850013 2.145964 7.037092 47 H 10.756314 5.069346 13.191309 3.407429 10.805235 48 H 9.440382 5.897362 11.142508 3.408302 8.796441 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137531 8.072389 7.516127 8.388232 33 H 5.724778 4.959301 6.827029 6.197045 7.035192 34 H 7.067311 6.504740 8.287867 7.812346 8.621940 35 H 6.224126 4.673005 7.163228 5.859124 7.011331 36 H 7.682954 6.353521 8.740547 7.592803 8.705884 37 H 6.511184 5.540264 7.606892 6.790506 7.733278 38 H 6.937311 5.272667 7.792686 6.349010 7.540706 39 H 8.799828 7.016078 9.685930 8.091630 9.375334 40 H 11.144932 10.237304 12.381639 11.568089 12.580715 41 H 11.211649 9.485818 12.145376 10.565194 11.855799 42 H 9.183172 8.526947 10.302083 9.719876 10.551109 43 H 2.918822 4.319600 4.254084 5.319530 5.296677 44 H 9.628710 8.166254 10.342580 8.990673 10.053562 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352710 3.259398 0.000000 34 H 9.983771 2.602142 1.779798 0.000000 35 H 8.252670 3.058808 4.254780 4.738211 0.000000 36 H 9.984325 2.498498 4.713490 4.524657 1.776397 37 H 9.041575 2.475767 4.854603 4.871503 1.774393 38 H 8.708402 4.031755 2.590983 3.460235 3.479938 39 H 10.524009 4.309887 4.524473 4.584989 3.530547 40 H 13.938102 4.492691 6.144221 4.648777 6.444173 41 H 13.000178 5.796720 6.597033 6.121139 5.549522 42 H 11.824411 4.890372 3.588094 2.544640 6.823646 43 H 6.630904 5.145047 4.654719 5.372550 5.919685 44 H 11.034105 6.955120 4.763837 5.186170 7.107920 45 H 4.580171 6.837139 5.914376 7.076234 6.693342 46 H 4.596625 5.569428 4.485468 6.007450 3.808810 47 H 2.673788 8.950449 7.708684 9.122356 8.184994 48 H 2.674431 8.045497 6.697201 8.343887 6.072726 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979799 4.813904 0.000000 39 H 3.150840 4.694775 2.413518 0.000000 40 H 4.942829 6.142389 6.049012 4.950044 0.000000 41 H 4.508293 6.276448 4.768308 2.500099 4.298667 42 H 6.392805 7.164340 4.507439 5.345848 4.639821 43 H 6.815964 5.598583 6.650123 8.331168 9.347688 44 H 7.242562 8.325091 3.665314 4.650114 7.100206 45 H 7.997228 6.729810 7.455328 9.302922 11.181123 46 H 5.517869 4.920992 4.374450 6.001135 9.482347 47 H 9.728425 8.524060 8.818579 10.742192 13.283615 48 H 7.835676 7.198951 6.444958 8.069139 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217743 0.000000 43 H 10.472519 7.597214 0.000000 44 H 5.775706 4.165362 9.283970 0.000000 45 H 11.649122 9.214125 2.256007 10.091589 0.000000 46 H 8.468143 7.982877 4.790295 7.426955 4.295989 47 H 13.195824 11.109527 4.703400 11.264638 2.453585 48 H 10.510190 10.134730 6.341532 8.971677 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758336 0.0625375 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3330031341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3570 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3049 2743. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000544 -0.000002768 -0.000002093 2 9 0.000000391 -0.000001952 -0.000000505 3 9 -0.000000221 0.000001271 0.000000444 4 8 -0.000000300 0.000001280 0.000000523 5 7 0.000000166 -0.000000963 0.000002687 6 7 0.000000288 -0.000000124 -0.000001361 7 7 -0.000000177 0.000000238 0.000003328 8 7 0.000000024 -0.000000773 0.000004697 9 7 -0.000000265 0.000002140 -0.000000761 10 6 0.000000072 0.000000045 0.000000147 11 6 0.000000066 -0.000000280 -0.000001327 12 6 0.000000099 -0.000001009 0.000001275 13 6 -0.000000095 0.000000414 0.000000131 14 6 -0.000000054 0.000000836 -0.000002462 15 6 0.000000101 -0.000001077 -0.000001240 16 6 -0.000000001 -0.000000778 0.000000299 17 6 -0.000000365 0.000001744 0.000000555 18 6 0.000000155 -0.000001086 -0.000001514 19 6 0.000000315 -0.000000366 0.000000209 20 6 -0.000000510 0.000002044 0.000000651 21 6 0.000000280 -0.000001598 0.000003577 22 6 0.000000680 -0.000002440 -0.000001804 23 6 -0.000000259 0.000001046 0.000000065 24 6 0.000000209 -0.000000413 -0.000001298 25 6 -0.000000319 0.000000275 0.000004828 26 6 0.000000222 -0.000001226 -0.000001600 27 6 -0.000000178 0.000001018 -0.000000929 28 6 0.000000163 -0.000000599 -0.000001316 29 6 -0.000000343 0.000001657 -0.000000771 30 6 -0.000000120 0.000000924 -0.000001128 31 6 -0.000000411 0.000001435 -0.000000785 32 1 0.000000271 -0.000001124 -0.000001754 33 1 0.000000212 -0.000001292 0.000001270 34 1 0.000000386 -0.000002213 0.000000935 35 1 -0.000000273 0.000001810 -0.000002123 36 1 -0.000000203 0.000001394 -0.000002385 37 1 -0.000000036 0.000000642 -0.000003516 38 1 -0.000000323 0.000001351 0.000001636 39 1 -0.000000501 0.000002564 0.000000765 40 1 0.000000194 -0.000001235 -0.000000216 41 1 -0.000000644 0.000003125 0.000000885 42 1 0.000000395 -0.000002596 0.000003292 43 1 0.000000717 -0.000003328 -0.000002009 44 1 -0.000000355 0.000001028 0.000005460 45 1 0.000000505 -0.000002277 -0.000002010 46 1 -0.000000279 0.000001611 -0.000000666 47 1 0.000000303 -0.000001148 -0.000001680 48 1 -0.000000526 0.000002775 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001492 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 0.000000047 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= 5.78D-11 DEPred=-1.73D-11 R=-3.33D+00 Trust test=-3.33D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.96272140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -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 0.000279 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.404077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704348 2.570902 2 9 0 -3.564808 -1.109960 1.739324 3 9 0 -6.999570 -1.094699 -1.432769 4 8 0 -0.861952 0.278034 -1.256878 5 7 0 -2.124801 2.034345 0.723210 6 7 0 1.547875 -1.024388 0.235678 7 7 0 -1.821401 2.733828 -0.390160 8 7 0 -3.503499 3.733411 0.726706 9 7 0 8.642951 0.946438 -1.673405 10 6 0 -1.552117 -0.213009 -0.137317 11 6 0 -0.886027 -1.565495 0.263582 12 6 0 -1.425634 0.802106 1.021547 13 6 0 -3.028451 -0.454673 -0.474032 14 6 0 -0.803098 -2.517131 -0.931040 15 6 0 0.477271 -1.386105 0.874167 16 6 0 -3.962271 -0.887613 0.467573 17 6 0 -3.505753 -0.250999 -1.770244 18 6 0 2.648428 -0.970110 1.060236 19 6 0 -5.297765 -1.109782 0.177590 20 6 0 -4.837605 -0.460827 -2.112637 21 6 0 -3.129586 2.640745 1.372347 22 6 0 2.400710 -1.306999 2.367865 23 6 0 -5.712845 -0.887125 -1.126544 24 6 0 3.943307 -0.567493 0.493737 25 6 0 -2.678013 3.740841 -0.344544 26 6 0 5.121874 -0.592229 1.253826 27 6 0 4.010126 -0.145497 -0.841766 28 6 0 6.330816 -0.203681 0.702326 29 6 0 5.214298 0.244697 -1.404712 30 6 0 6.383932 0.218591 -0.633766 31 6 0 7.629319 0.619786 -1.207235 32 1 0 -1.530013 -2.010466 1.028545 33 1 0 -0.367193 1.031163 1.170227 34 1 0 -1.840293 0.404093 1.947685 35 1 0 -0.145415 -2.104265 -1.697330 36 1 0 -1.793433 -2.677847 -1.364723 37 1 0 -0.405345 -3.484108 -0.612460 38 1 0 -1.056707 1.232875 -1.319171 39 1 0 -2.797737 0.074404 -2.524086 40 1 0 -5.986096 -1.444392 0.944424 41 1 0 -5.196029 -0.299732 -3.123018 42 1 0 -3.543915 2.261859 2.296360 43 1 0 3.083536 -1.339374 3.204841 44 1 0 -2.698115 4.503495 -1.110975 45 1 0 5.101914 -0.923715 2.286730 46 1 0 3.099307 -0.127540 -1.429611 47 1 0 7.236892 -0.227416 1.298237 48 1 0 5.255656 0.571122 -2.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433132 0.000000 3 F 8.742964 4.675468 0.000000 4 O 4.601792 4.267222 6.291716 0.000000 5 N 5.064563 3.604548 6.180820 2.932604 0.000000 6 N 2.560082 5.329898 8.709046 3.119502 4.804382 7 N 5.922128 4.727460 6.523656 2.775368 1.349415 8 N 7.145135 4.948474 6.340070 4.780378 2.188069 9 N 9.346511 12.841530 15.776964 9.537476 11.084755 10 C 3.853971 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662143 2.957578 6.378895 2.404914 1.447844 13 C 5.010138 2.369816 4.135045 2.417317 2.906059 14 C 3.915715 4.091213 6.377407 2.814708 5.019898 15 C 1.747557 4.142845 7.830072 3.017322 4.300354 16 C 5.223593 1.350839 3.588784 3.734225 3.461139 17 C 6.249769 3.613637 3.610052 2.744650 3.653373 18 C 2.535651 6.251801 9.965664 4.387442 5.650137 19 C 6.530182 2.332842 2.342995 4.864171 4.500104 20 C 7.395310 4.108405 2.353318 4.133286 4.650507 21 C 5.946327 3.793662 6.066217 4.199690 1.341154 22 C 1.711045 6.001775 10.141753 5.127968 5.860864 23 C 7.489510 3.588443 1.338851 4.990565 4.983035 24 C 3.976363 7.630043 11.123665 5.183636 6.606372 25 C 7.063530 5.353427 6.575906 4.015154 2.087647 26 C 4.700493 8.715630 12.425767 6.547302 7.726238 27 C 4.971126 8.060512 11.066331 4.908038 6.696132 28 C 6.074674 9.991000 13.529661 7.470371 8.746808 29 C 6.288426 9.422991 12.287121 6.078139 7.848137 30 C 6.761767 10.313780 13.471498 7.272870 8.805503 31 C 8.186358 11.703962 14.730741 8.498291 10.043429 32 H 2.768735 2.335917 6.067351 3.302528 4.099694 33 H 3.269635 3.890119 7.435274 2.588983 2.072531 34 H 3.396720 2.304283 6.347597 3.352949 2.058642 35 H 4.379211 4.948888 6.933157 2.526415 5.187010 36 H 4.785411 3.902711 5.441953 3.101051 5.164690 37 H 3.825383 4.598878 7.061585 3.844148 5.932442 38 H 5.198083 4.597156 6.383426 0.976490 2.440184 39 H 6.457654 4.490856 4.495907 2.322616 3.852161 40 H 6.933456 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447369 42 H 5.851000 3.417585 6.092162 4.873806 2.130833 43 H 2.446576 6.811817 11.101186 6.171695 6.683356 44 H 7.998454 6.355017 7.067237 4.609480 3.128838 45 H 4.431603 8.685989 12.661351 7.040529 7.963675 46 H 4.900507 7.444309 10.145084 3.985712 6.049767 47 H 6.774614 10.846666 14.521964 8.507371 9.648187 48 H 7.112147 9.903563 12.408745 6.237562 8.161395 6 7 8 9 10 6 N 0.000000 7 N 5.086048 0.000000 8 N 6.956590 2.253001 0.000000 9 N 7.607158 10.693182 12.691100 0.000000 10 C 3.226052 2.969898 4.486497 10.375129 0.000000 11 C 2.493483 4.448200 5.928242 10.043065 1.560005 12 C 3.577069 2.425098 3.605136 10.424011 1.545775 13 C 4.665943 3.410358 4.382635 11.816227 1.533408 14 C 3.019368 5.376064 7.007822 10.088372 2.549511 15 C 1.297960 4.884288 6.486735 8.866183 2.552973 16 C 5.516719 4.293468 4.650966 12.916623 2.574844 17 C 5.491904 3.694708 4.702157 12.207958 2.546485 18 C 1.376248 5.983492 7.751165 6.861506 4.433048 19 C 6.846419 5.213520 5.193981 14.212592 3.864356 20 C 6.826898 4.719135 5.237684 13.560926 3.841580 21 C 6.050112 2.196917 1.323096 12.277619 3.593244 22 C 2.313746 6.462291 7.934660 7.770162 4.805996 23 C 7.388677 5.366274 5.446567 14.482744 4.329510 24 C 2.452232 6.701630 8.602731 5.392137 5.542885 25 C 6.395482 1.322853 1.352428 11.736216 4.116250 26 C 3.741237 7.872383 9.663648 4.830544 6.827975 27 C 2.827723 6.519292 8.600035 4.831874 5.607081 28 C 4.875228 8.733907 10.593161 3.508965 7.927529 29 C 4.212375 7.531676 9.628814 3.510028 6.899286 30 C 5.068370 8.585642 10.581406 2.591095 7.963267 31 C 6.462915 9.718688 11.720685 1.162525 9.281005 32 H 3.327820 4.960439 6.080943 10.933115 2.142562 33 H 2.960770 2.729211 4.163565 9.448604 2.159092 34 H 4.056009 3.300537 3.916810 11.104271 2.193420 35 H 2.787451 5.284389 7.157594 9.302834 2.826536 36 H 4.057037 5.498798 6.957200 11.052096 2.764088 37 H 3.253403 6.381016 7.967717 10.130499 3.498705 38 H 3.781090 1.923715 4.052788 9.710350 1.932043 39 H 5.263837 3.546747 4.945108 11.505366 2.707553 40 H 7.578882 6.048415 5.746332 15.052512 4.727223 41 H 7.568765 5.297086 5.826772 13.970386 4.711690 42 H 6.400950 3.226019 2.151955 12.884451 4.001876 43 H 3.357589 7.319386 8.675445 7.741403 5.824774 44 H 7.099253 2.102361 2.149127 11.899108 4.950427 45 H 4.104649 8.275001 9.908362 5.631970 7.117389 46 H 2.446316 5.786299 7.946930 5.651978 4.828361 47 H 5.842012 9.678446 11.461710 3.490787 8.905487 48 H 4.841936 7.678385 9.835710 3.492843 7.228826 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900959 3.068352 0.000000 15 C 1.504519 2.903625 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819924 4.485905 17 C 3.567536 3.637310 1.396232 3.625461 4.913844 18 C 3.671718 4.442997 5.903101 4.274515 2.218466 19 C 4.436045 4.400111 2.450217 4.838566 5.823454 20 C 4.741485 4.802047 2.440923 4.679937 6.166446 21 C 4.894423 2.531226 3.605683 6.109159 5.428916 22 C 3.911198 4.571849 6.186972 4.755163 2.436597 23 C 5.068610 5.084091 2.796205 5.176945 6.524521 24 C 4.936745 5.565960 7.039511 5.325358 3.581655 25 C 5.633670 3.474309 4.212114 6.559077 6.142202 26 C 6.166255 6.698357 8.332599 6.601831 4.727231 27 C 5.216369 5.823863 7.054954 5.366539 4.118810 28 C 7.357300 7.827900 9.436243 7.675458 5.974248 29 C 6.578295 7.091271 8.324553 6.637854 5.503837 30 C 7.539265 8.004366 9.437783 7.695840 6.303773 31 C 8.913467 9.326998 10.736858 9.001233 7.714118 32 H 1.094479 2.814516 2.631262 2.150601 2.107807 33 H 2.798898 1.093101 3.463176 4.146773 2.577588 34 H 2.761540 1.089995 2.830885 4.230412 3.119031 35 H 2.164245 4.180699 3.539705 1.090966 2.741549 36 H 2.170734 4.235520 2.694643 1.093011 3.440541 37 H 2.163234 4.699213 4.009654 1.093044 2.718582 38 H 3.219491 2.408450 2.729441 3.778559 3.744714 39 H 3.756993 3.870883 2.129759 3.637641 4.940333 40 H 5.146738 5.084340 3.426256 5.615301 6.464012 41 H 5.625596 5.710284 3.426300 5.386973 7.024531 42 H 5.083817 2.871087 3.914118 6.384899 5.612505 43 H 4.945661 5.448424 7.188406 5.796425 3.496690 44 H 6.481182 4.457257 5.009815 7.274109 6.979345 45 H 6.352987 6.869354 8.599106 6.911018 4.857618 46 H 4.562621 5.229484 6.210440 4.602986 3.710316 47 H 8.297155 8.727876 10.419685 8.651815 6.871307 48 H 7.041767 7.527595 8.575411 6.965496 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637724 6.811951 0.000000 19 C 1.384555 2.782601 7.996283 0.000000 20 C 2.757869 1.391076 8.146605 2.424464 0.000000 21 C 3.736481 4.287139 6.820640 4.493873 4.968117 22 C 6.653910 7.288716 1.372863 8.006417 8.554771 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912100 7.791936 1.469604 9.262366 9.160185 25 C 4.871493 4.318860 7.248271 5.537533 5.044205 26 C 9.122891 9.148627 2.509623 10.487851 10.513875 27 C 8.113212 7.573747 2.480287 9.413063 8.944098 28 C 10.318455 10.142679 3.778293 11.675627 11.520580 29 C 9.433821 8.741774 3.759709 10.716424 10.101469 30 C 10.463295 9.965840 4.270439 11.784945 11.338941 31 C 11.808564 11.183250 5.698989 13.115588 12.546381 32 H 2.737035 3.851297 4.306125 3.966271 4.817527 33 H 4.135216 4.487858 3.620934 5.466216 5.743502 34 H 2.891717 4.126245 4.777511 4.168832 5.120369 35 H 4.553618 3.838201 4.086078 5.572345 4.988990 36 H 3.356502 2.997679 5.341059 4.137378 3.839471 37 H 4.534311 4.626660 4.294604 5.495213 5.570969 38 H 4.016370 2.898823 4.923693 5.070987 4.218223 39 H 3.351364 1.084183 6.602960 3.866715 2.148680 40 H 2.152501 3.865968 8.648315 1.083420 3.410579 41 H 3.841889 2.165504 8.915409 3.400080 1.084108 42 H 3.665878 4.780499 7.093570 4.351223 5.340964 43 H 7.572326 8.327950 2.219236 8.914211 9.580809 44 H 5.757947 4.867456 7.953617 6.318818 5.497748 45 H 9.245003 9.539576 2.743362 10.613030 10.879464 46 H 7.351387 6.614990 2.666937 8.605737 7.973217 47 H 11.249316 11.172312 4.654272 12.615547 12.549184 48 H 9.774617 8.825230 4.627522 11.001994 10.151108 21 22 23 24 25 21 C 0.000000 22 C 6.867308 0.000000 23 C 5.036223 8.844036 0.000000 24 C 7.816045 2.537485 9.796364 0.000000 25 C 2.088503 7.657106 5.589257 7.943949 0.000000 26 C 8.863000 3.026006 11.097039 1.402629 9.064685 27 C 7.977527 3.773731 9.755372 1.402182 7.751261 28 C 9.901459 4.408749 12.200887 2.424060 9.890105 29 C 9.114466 4.955439 10.989124 2.424701 8.696869 30 C 10.019898 5.215676 12.157198 2.801043 9.726702 31 C 11.246892 6.620589 13.427235 4.229613 10.803995 32 H 4.930577 4.211797 4.837601 5.685545 6.023355 33 H 3.203501 3.816101 6.126254 4.646908 3.869983 34 H 2.644977 4.592439 5.110263 6.042183 4.134002 35 H 6.390878 4.862530 5.727435 4.886726 6.512246 36 H 6.128970 5.779470 4.315693 6.388869 6.559176 37 H 6.991049 4.636387 5.931118 5.351737 7.578699 38 H 3.677390 5.656760 5.119680 5.614989 3.141404 39 H 4.677438 7.270716 3.372761 7.413566 4.267025 40 H 5.003109 8.507854 2.161972 9.978232 6.284226 41 H 5.755423 9.427345 2.144303 9.832603 5.512400 42 H 1.081213 6.934005 5.131923 8.204461 3.148261 43 H 7.602780 1.080661 9.815383 2.947048 8.461806 44 H 3.134150 8.477157 6.176376 8.508731 1.081417 45 H 9.016599 2.729467 11.340670 2.164275 9.445049 46 H 7.369768 4.037324 8.850019 2.145964 7.036985 47 H 10.756194 5.069345 13.191303 3.407429 10.805143 48 H 9.440229 5.897363 11.142515 3.408303 8.796290 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137533 8.072393 7.516131 8.388236 33 H 5.724705 4.959190 6.826939 6.196925 7.035081 34 H 7.067240 6.504652 8.287783 7.812248 8.621844 35 H 6.224139 4.673038 7.163249 5.859161 7.011362 36 H 7.682972 6.353548 8.740572 7.592835 8.705914 37 H 6.511232 5.540333 7.606953 6.790584 7.733351 38 H 6.937304 5.272630 7.792666 6.348962 7.540668 39 H 8.799844 7.016092 9.685945 8.091643 9.375348 40 H 11.144905 10.237288 12.381611 11.568072 12.580692 41 H 11.211665 9.485841 12.145396 10.565220 11.855823 42 H 9.183061 8.526824 10.301949 9.719730 10.550959 43 H 2.918820 4.319600 4.254082 5.319531 5.296677 44 H 9.628651 8.166156 10.342493 8.990546 10.053443 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352591 3.259407 0.000000 34 H 9.983667 2.602150 1.779799 0.000000 35 H 8.252705 3.058808 4.254760 4.738208 0.000000 36 H 9.984360 2.498503 4.713479 4.524665 1.776397 37 H 9.041656 2.475762 4.854596 4.871502 1.774394 38 H 8.708356 4.031755 2.590989 3.460237 3.479937 39 H 10.524022 4.309871 4.524476 4.584990 3.530571 40 H 13.938078 4.492682 6.144219 4.648775 6.444211 41 H 13.000204 5.796702 6.597037 6.121140 5.549561 42 H 11.824244 4.890390 3.588084 2.544641 6.823665 43 H 6.630903 5.145043 4.654743 5.372543 5.919668 44 H 11.033964 6.955120 4.763840 5.186170 7.107924 45 H 4.580171 6.837142 5.914326 7.076176 6.693347 46 H 4.596625 5.569429 4.485351 6.007363 3.808849 47 H 2.673788 8.950454 7.708600 9.122274 8.185013 48 H 2.674431 8.045500 6.697070 8.343784 6.072771 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979772 4.813901 0.000000 39 H 3.150814 4.694769 2.413516 0.000000 40 H 4.942874 6.142403 6.049008 4.950044 0.000000 41 H 4.508292 6.276448 4.768305 2.500100 4.298667 42 H 6.392840 7.164356 4.507447 5.345881 4.639857 43 H 6.815955 5.598568 6.650171 8.331191 9.347660 44 H 7.242548 8.325089 3.665313 4.650124 7.100200 45 H 7.997243 6.729845 7.455335 9.302939 11.181094 46 H 5.517896 4.921064 4.374401 6.001149 9.482336 47 H 9.728449 8.524119 8.818563 10.742208 13.283585 48 H 7.835711 7.199037 6.444895 8.069151 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217788 0.000000 43 H 10.472528 7.597192 0.000000 44 H 5.775714 4.165362 9.284012 0.000000 45 H 11.649135 9.214029 2.256003 10.091554 0.000000 46 H 8.468169 7.982762 4.790296 7.426851 4.295988 47 H 13.195842 11.109389 4.703399 11.264554 2.453586 48 H 10.510219 10.134576 6.341532 8.971525 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481081 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758326 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3341210203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000001 0.000004 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2982 289. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2420 658. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000683 -0.000002647 -0.000001578 2 9 0.000000426 -0.000002064 -0.000000107 3 9 -0.000000335 0.000001267 0.000000327 4 8 -0.000000271 0.000001319 0.000000657 5 7 -0.000000024 -0.000000735 0.000002762 6 7 -0.000000203 -0.000000317 -0.000001229 7 7 -0.000000230 0.000000490 0.000003511 8 7 0.000000093 -0.000001081 0.000004951 9 7 -0.000000549 0.000001939 -0.000000645 10 6 -0.000000143 0.000000105 0.000000254 11 6 0.000000185 -0.000000387 -0.000001501 12 6 0.000000316 -0.000001365 0.000001187 13 6 -0.000000045 0.000000329 0.000000460 14 6 -0.000000185 0.000001117 -0.000002342 15 6 0.000000398 -0.000000811 -0.000001882 16 6 0.000000343 -0.000000483 -0.000000476 17 6 -0.000000371 0.000001760 0.000000556 18 6 0.000000477 -0.000001015 -0.000001456 19 6 -0.000000311 -0.000000426 -0.000000283 20 6 -0.000000314 0.000002097 0.000000565 21 6 0.000000091 -0.000001639 0.000003552 22 6 0.000000356 -0.000002532 -0.000001857 23 6 -0.000000100 0.000000889 0.000000788 24 6 -0.000000011 -0.000000428 -0.000001423 25 6 -0.000000030 0.000000237 0.000004332 26 6 0.000000314 -0.000001131 -0.000001676 27 6 -0.000000164 0.000000982 -0.000000770 28 6 0.000000148 -0.000000498 -0.000001667 29 6 -0.000000262 0.000001659 -0.000000717 30 6 -0.000000197 0.000000779 -0.000000820 31 6 -0.000000014 0.000001686 -0.000000986 32 1 0.000000293 -0.000001251 -0.000001695 33 1 0.000000218 -0.000001264 0.000001276 34 1 0.000000413 -0.000002109 0.000000890 35 1 -0.000000299 0.000001747 -0.000002123 36 1 -0.000000196 0.000001334 -0.000002404 37 1 0.000000039 0.000000577 -0.000003574 38 1 -0.000000293 0.000001320 0.000001649 39 1 -0.000000579 0.000002592 0.000000747 40 1 0.000000337 -0.000001229 -0.000000151 41 1 -0.000000639 0.000003144 0.000000854 42 1 0.000000412 -0.000002615 0.000003222 43 1 0.000000719 -0.000003347 -0.000001957 44 1 -0.000000431 0.000001134 0.000005480 45 1 0.000000527 -0.000002309 -0.000001899 46 1 -0.000000323 0.000001615 -0.000000740 47 1 0.000000260 -0.000001178 -0.000001667 48 1 -0.000000526 0.000002743 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001495 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 0.000000068 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= -6.50D-11 DEPred=-2.40D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.56824026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40007 0.59993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 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0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 -0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.924371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704283 2.570921 2 9 0 -3.564820 -1.109980 1.739313 3 9 0 -6.999552 -1.094726 -1.432813 4 8 0 -0.861948 0.278062 -1.256852 5 7 0 -2.124833 2.034348 0.723232 6 7 0 1.547883 -1.024379 0.235682 7 7 0 -1.821422 2.733845 -0.390126 8 7 0 -3.503556 3.733394 0.726718 9 7 0 8.642972 0.946357 -1.673443 10 6 0 -1.552119 -0.212994 -0.137301 11 6 0 -0.886020 -1.565478 0.263594 12 6 0 -1.425657 0.802114 1.021570 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803085 -2.517109 -0.931031 15 6 0 0.477277 -1.386078 0.874178 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505740 -0.250988 -1.770247 18 6 0 2.648435 -0.970088 1.060240 19 6 0 -5.297761 -1.109807 0.177562 20 6 0 -4.837586 -0.460826 -2.112654 21 6 0 -3.129640 2.640727 1.372356 22 6 0 2.400714 -1.306946 2.367876 23 6 0 -5.712831 -0.887142 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678049 3.740845 -0.344518 26 6 0 5.121887 -0.592237 1.253816 27 6 0 4.010136 -0.145507 -0.841775 28 6 0 6.330832 -0.203709 0.702308 29 6 0 5.214310 0.244667 -1.404728 30 6 0 6.383948 0.218551 -0.633788 31 6 0 7.629338 0.619724 -1.207266 32 1 0 -1.530003 -2.010455 1.028555 33 1 0 -0.367220 1.031182 1.170261 34 1 0 -1.840321 0.404092 1.947702 35 1 0 -0.145411 -2.104233 -1.697324 36 1 0 -1.793420 -2.677837 -1.364709 37 1 0 -0.405318 -3.484082 -0.612456 38 1 0 -1.056708 1.232903 -1.319140 39 1 0 -2.797720 0.074428 -2.524080 40 1 0 -5.986096 -1.444430 0.944388 41 1 0 -5.196002 -0.299725 -3.123037 42 1 0 -3.543981 2.261827 2.296357 43 1 0 3.083539 -1.339303 3.204854 44 1 0 -2.698149 4.503506 -1.110942 45 1 0 5.101927 -0.923716 2.286723 46 1 0 3.099315 -0.127543 -1.429616 47 1 0 7.236910 -0.227452 1.298215 48 1 0 5.255668 0.571083 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329912 8.709045 3.119502 4.804411 7 N 5.922095 4.727466 6.523663 2.775370 1.349415 8 N 7.145110 4.948472 6.340055 4.780373 2.188069 9 N 9.346512 12.841558 15.776960 9.537487 11.084828 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377394 2.814713 5.019897 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251819 9.965666 4.387434 5.650159 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127950 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123665 5.183635 6.606412 25 C 7.063499 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715655 12.425769 6.547301 7.726281 27 C 4.971126 8.060532 11.066325 4.908044 6.696183 28 C 6.074675 9.991027 13.529662 7.470374 8.746863 29 C 6.288426 9.423014 12.287114 6.078149 7.848197 30 C 6.761767 10.313806 13.471496 7.272878 8.805565 31 C 8.186359 11.703990 14.730737 8.498301 10.043497 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933131 2.526414 5.187009 36 H 4.785421 3.902689 5.441938 3.101067 5.164690 37 H 3.825406 4.598872 7.061581 3.844149 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440182 39 H 6.457646 4.490856 4.495906 2.322616 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417575 6.092137 4.873800 2.130833 43 H 2.446576 6.811834 11.101193 6.171674 6.683346 44 H 7.998421 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686014 12.661357 7.040525 7.963712 46 H 4.900507 7.444326 10.145075 3.985720 6.049814 47 H 6.774614 10.846695 14.521966 8.507373 9.648242 48 H 7.112147 9.903585 12.408735 6.237575 8.161459 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693249 12.691198 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577099 2.425098 3.605136 10.424068 1.545775 13 C 4.665947 3.410362 4.382625 11.816238 1.533407 14 C 3.019356 5.376069 7.007815 10.088348 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516727 4.293474 4.650959 12.916639 2.574844 17 C 5.491902 3.694711 4.702142 12.207957 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213527 5.193971 14.212603 3.864356 20 C 6.826895 4.719139 5.237666 13.560919 3.841579 21 C 6.050145 2.196917 1.323096 12.277711 3.593239 22 C 2.313746 6.462276 7.934661 7.770162 4.805990 23 C 7.388677 5.366280 5.446553 14.482744 4.329510 24 C 2.452232 6.701660 8.602779 5.392137 5.542895 25 C 6.395506 1.322852 1.352428 11.736300 4.116249 26 C 3.741236 7.872415 9.663704 4.830544 6.827986 27 C 2.827723 6.519335 8.600094 4.831875 5.607095 28 C 4.875227 8.733950 10.593232 3.508965 7.927543 29 C 4.212376 7.531730 9.628887 3.510029 6.899304 30 C 5.068370 8.585696 10.581485 2.591095 7.963284 31 C 6.462915 9.718750 11.720775 1.162525 9.281024 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960809 2.729208 4.163567 9.448672 2.159093 34 H 4.056041 3.300537 3.916810 11.104332 2.193421 35 H 2.787444 5.284391 7.157584 9.302814 2.826532 36 H 4.057028 5.498809 6.957192 11.052076 2.764092 37 H 3.253378 6.381019 7.967712 10.130451 3.498705 38 H 3.781095 1.923716 4.052784 9.710377 1.932044 39 H 5.263832 3.546747 4.945091 11.505359 2.707553 40 H 7.578888 6.048422 5.746324 15.052526 4.727222 41 H 7.568758 5.297088 5.826752 13.970371 4.711690 42 H 6.400985 3.226019 2.151955 12.884549 4.001868 43 H 3.357589 7.319362 8.675439 7.741403 5.824767 44 H 7.099274 2.102362 2.149127 11.899191 4.950428 45 H 4.104647 8.275025 9.908412 5.631970 7.117397 46 H 2.446318 5.786341 7.946982 5.651978 4.828376 47 H 5.842011 9.678489 11.461785 3.490787 8.905501 48 H 4.841937 7.678446 9.835789 3.492843 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565996 7.039516 5.325344 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698394 8.332607 6.601816 4.727230 27 C 5.216369 5.823906 7.054960 5.366522 4.118810 28 C 7.357298 7.827945 9.436252 7.675440 5.974247 29 C 6.578294 7.091321 8.324561 6.637834 5.503837 30 C 7.539263 8.004416 9.437793 7.695819 6.303773 31 C 8.913465 9.327052 10.736868 9.001210 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352985 6.869385 8.599113 6.911006 4.857617 46 H 4.562621 5.229526 6.210444 4.602971 3.710317 47 H 8.297153 8.727920 10.419695 8.651797 6.871306 48 H 7.041766 7.527647 8.575419 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287122 6.820671 4.493861 4.968099 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791933 1.469603 9.262375 9.160180 25 C 4.871494 4.318854 7.248287 5.537534 5.044199 26 C 9.122905 9.148625 2.509623 10.487863 10.513872 27 C 8.113223 7.573742 2.480287 9.413069 8.944090 28 C 10.318470 10.142677 3.778293 11.675639 11.520576 29 C 9.433833 8.741770 3.759709 10.716431 10.101461 30 C 10.463310 9.965838 4.270439 11.784955 11.338934 31 C 11.808580 11.183248 5.698989 13.115598 12.546375 32 H 2.737041 3.851306 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620961 5.466217 5.743501 34 H 2.891718 4.126244 4.777540 4.168834 5.120368 35 H 4.553600 3.838182 4.086077 5.572324 4.988967 36 H 3.356483 2.997682 5.341054 4.137358 3.839468 37 H 4.534306 4.626661 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780478 7.093608 4.351202 5.340940 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757950 4.867453 7.953629 6.318822 5.497746 45 H 9.245018 9.539574 2.743361 10.613044 10.879462 46 H 7.351395 6.614984 2.666938 8.605739 7.973206 47 H 11.249333 11.172311 4.654271 12.615561 12.549181 48 H 9.774628 8.825226 4.627522 11.001999 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816096 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943986 0.000000 26 C 8.863058 3.026007 11.097042 1.402629 9.064727 27 C 7.977586 3.773730 9.755369 1.402182 7.751311 28 C 9.901530 4.408750 12.200890 2.424060 9.890161 29 C 9.114538 4.955438 10.989121 2.424701 8.696933 30 C 10.019975 5.215676 12.157198 2.801044 9.726769 31 C 11.246978 6.620589 13.427235 4.229613 10.804072 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646953 3.869982 34 H 2.644977 4.592448 5.110263 6.042224 4.134003 35 H 6.390869 4.862538 5.727411 4.886717 6.512241 36 H 6.128959 5.779472 4.315679 6.388859 6.559180 37 H 6.991044 4.636391 5.931114 5.351708 7.578699 38 H 3.677386 5.656738 5.119683 5.614995 3.141403 39 H 4.677422 7.270705 3.372761 7.413557 4.267016 40 H 5.003099 8.507867 2.161972 9.978244 6.284228 41 H 5.755404 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934022 5.131898 8.204518 3.148262 43 H 7.602781 1.080661 9.815389 2.947048 8.461788 44 H 3.134150 8.477142 6.176378 8.508764 1.081417 45 H 9.016652 2.729468 11.340676 2.164275 9.445082 46 H 7.369820 4.037323 8.850014 2.145964 7.037031 47 H 10.756268 5.069346 13.191307 3.407429 10.805201 48 H 9.440304 5.897362 11.142510 3.408302 8.796362 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072390 7.516129 8.388234 33 H 5.724750 4.959247 6.826993 6.196988 7.035142 34 H 7.067283 6.504697 8.287832 7.812300 8.621898 35 H 6.224130 4.673023 7.163236 5.859143 7.011346 36 H 7.682960 6.353536 8.740557 7.592820 8.705898 37 H 6.511200 5.540298 7.606915 6.790543 7.733310 38 H 6.937310 5.272646 7.792678 6.348984 7.540688 39 H 8.799836 7.016083 9.685938 8.091635 9.375340 40 H 11.144921 10.237296 12.381627 11.568080 12.580704 41 H 11.211657 9.485827 12.145385 10.565205 11.855810 42 H 9.183128 8.526887 10.302028 9.719806 10.551042 43 H 2.918822 4.319599 4.254083 5.319530 5.296677 44 H 9.628688 8.166202 10.342545 8.990608 10.053507 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352656 3.259402 0.000000 34 H 9.983725 2.602147 1.779798 0.000000 35 H 8.252686 3.058808 4.254771 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524661 1.776397 37 H 9.041610 2.475765 4.854600 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530557 40 H 13.938091 4.492687 6.144220 4.648776 6.444189 41 H 13.000189 5.796712 6.597035 6.121139 5.549538 42 H 11.824336 4.890381 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654729 5.372547 5.919678 44 H 11.034039 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837139 5.914362 7.076215 6.693340 46 H 4.596625 5.569429 4.485406 6.007405 3.808834 47 H 2.673788 8.950451 7.708652 9.122324 8.185000 48 H 2.674431 8.045499 6.697136 8.343836 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813902 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942849 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598576 6.650143 8.331178 9.347676 44 H 7.242557 8.325090 3.665314 4.650119 7.100205 45 H 7.997231 6.729818 7.455335 9.302931 11.181111 46 H 5.517886 4.921032 4.374419 6.001139 9.482340 47 H 9.728433 8.524080 8.818575 10.742200 13.283603 48 H 7.835696 7.198994 6.444923 8.069142 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649129 9.214092 2.256007 10.091583 0.000000 46 H 8.468153 7.982816 4.790295 7.426894 4.295988 47 H 13.195833 11.109473 4.703400 11.264608 2.453586 48 H 10.510202 10.134653 6.341531 8.971596 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335223045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3470 2666. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 3061 1959. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000587 -0.000002776 -0.000001899 2 9 0.000000386 -0.000001987 -0.000000419 3 9 -0.000000277 0.000001266 0.000000400 4 8 -0.000000253 0.000001291 0.000000560 5 7 0.000000137 -0.000000882 0.000002647 6 7 0.000000066 -0.000000221 -0.000001319 7 7 -0.000000200 0.000000318 0.000003392 8 7 0.000000027 -0.000000876 0.000004768 9 7 -0.000000366 0.000002078 -0.000000722 10 6 -0.000000006 0.000000078 0.000000168 11 6 0.000000130 -0.000000348 -0.000001357 12 6 0.000000171 -0.000001137 0.000001262 13 6 -0.000000106 0.000000380 0.000000222 14 6 -0.000000106 0.000000925 -0.000002437 15 6 0.000000258 -0.000000910 -0.000001476 16 6 0.000000158 -0.000000679 0.000000120 17 6 -0.000000383 0.000001742 0.000000533 18 6 0.000000223 -0.000001074 -0.000001507 19 6 0.000000106 -0.000000391 0.000000061 20 6 -0.000000415 0.000002071 0.000000619 21 6 0.000000196 -0.000001572 0.000003589 22 6 0.000000559 -0.000002457 -0.000001804 23 6 -0.000000210 0.000001005 0.000000281 24 6 0.000000130 -0.000000415 -0.000001325 25 6 -0.000000205 0.000000224 0.000004711 26 6 0.000000313 -0.000001187 -0.000001603 27 6 -0.000000158 0.000001026 -0.000000956 28 6 0.000000150 -0.000000551 -0.000001459 29 6 -0.000000278 0.000001655 -0.000000728 30 6 -0.000000116 0.000000892 -0.000001051 31 6 -0.000000356 0.000001486 -0.000000809 32 1 0.000000283 -0.000001164 -0.000001730 33 1 0.000000219 -0.000001291 0.000001269 34 1 0.000000389 -0.000002170 0.000000918 35 1 -0.000000282 0.000001788 -0.000002122 36 1 -0.000000195 0.000001378 -0.000002384 37 1 -0.000000016 0.000000625 -0.000003536 38 1 -0.000000329 0.000001353 0.000001625 39 1 -0.000000526 0.000002570 0.000000768 40 1 0.000000236 -0.000001235 -0.000000180 41 1 -0.000000646 0.000003129 0.000000873 42 1 0.000000402 -0.000002593 0.000003278 43 1 0.000000725 -0.000003339 -0.000001981 44 1 -0.000000385 0.000001059 0.000005473 45 1 0.000000514 -0.000002287 -0.000001973 46 1 -0.000000294 0.000001604 -0.000000693 47 1 0.000000279 -0.000001159 -0.000001669 48 1 -0.000000538 0.000002757 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 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= 4.32D-11 DEPred=-2.92D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 9.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.14290081D-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: 0.77015 0.22985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 0.00000 -0.00000 0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 0.00000 2.09453 A54 1.92724 -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 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.701811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704297 2.570917 2 9 0 -3.564818 -1.109977 1.739315 3 9 0 -6.999555 -1.094719 -1.432806 4 8 0 -0.861948 0.278057 -1.256857 5 7 0 -2.124827 2.034347 0.723229 6 7 0 1.547881 -1.024381 0.235681 7 7 0 -1.821418 2.733842 -0.390131 8 7 0 -3.503545 3.733397 0.726717 9 7 0 8.642968 0.946372 -1.673436 10 6 0 -1.552119 -0.212997 -0.137304 11 6 0 -0.886022 -1.565481 0.263591 12 6 0 -1.425652 0.802112 1.021566 13 6 0 -3.028448 -0.454670 -0.474033 14 6 0 -0.803087 -2.517113 -0.931033 15 6 0 0.477276 -1.386084 0.874175 16 6 0 -3.962272 -0.887624 0.467562 17 6 0 -3.505742 -0.250989 -1.770246 18 6 0 2.648434 -0.970092 1.060239 19 6 0 -5.297762 -1.109802 0.177567 20 6 0 -4.837590 -0.460825 -2.112651 21 6 0 -3.129630 2.640730 1.372356 22 6 0 2.400713 -1.306957 2.367874 23 6 0 -5.712834 -0.887137 -1.126569 24 6 0 3.943315 -0.567492 0.493733 25 6 0 -2.678042 3.740844 -0.344521 26 6 0 5.121884 -0.592230 1.253819 27 6 0 4.010135 -0.145510 -0.841775 28 6 0 6.330828 -0.203699 0.702312 29 6 0 5.214309 0.244667 -1.404727 30 6 0 6.383945 0.218559 -0.633784 31 6 0 7.629334 0.619736 -1.207260 32 1 0 -1.530005 -2.010457 1.028553 33 1 0 -0.367215 1.031178 1.170256 34 1 0 -1.840316 0.404092 1.947699 35 1 0 -0.145412 -2.104238 -1.697326 36 1 0 -1.793423 -2.677839 -1.364712 37 1 0 -0.405323 -3.484087 -0.612458 38 1 0 -1.056707 1.232898 -1.319145 39 1 0 -2.797723 0.074425 -2.524081 40 1 0 -5.986096 -1.444422 0.944394 41 1 0 -5.196007 -0.299725 -3.123034 42 1 0 -3.543968 2.261832 2.296359 43 1 0 3.083538 -1.339318 3.204851 44 1 0 -2.698142 4.503505 -1.110946 45 1 0 5.101923 -0.923706 2.286727 46 1 0 3.099315 -0.127552 -1.429618 47 1 0 7.236905 -0.227436 1.298222 48 1 0 5.255667 0.571081 -2.438486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064541 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329909 8.709045 3.119502 4.804405 7 N 5.922101 4.727465 6.523661 2.775370 1.349415 8 N 7.145115 4.948472 6.340058 4.780374 2.188069 9 N 9.346512 12.841553 15.776960 9.537485 11.084814 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662123 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915726 4.091203 6.377397 2.814712 5.019898 15 C 1.747558 4.142852 7.830074 3.017314 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251816 9.965665 4.387435 5.650155 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946310 3.793659 6.066204 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127953 5.860861 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630060 11.123665 5.183635 6.606404 25 C 7.063505 5.353430 6.575904 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547300 7.726270 27 C 4.971126 8.060529 11.066327 4.908044 6.696176 28 C 6.074675 9.991022 13.529662 7.470372 8.746850 29 C 6.288426 9.423010 12.287116 6.078147 7.848188 30 C 6.761767 10.313801 13.471496 7.272876 8.805553 31 C 8.186359 11.703984 14.730738 8.498299 10.043484 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269607 3.890121 7.435275 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379224 4.948878 6.933136 2.526414 5.187009 36 H 4.785419 3.902693 5.441941 3.101064 5.164690 37 H 3.825402 4.598874 7.061582 3.844149 5.932442 38 H 5.198059 4.597158 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417577 6.092142 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171678 6.683348 44 H 7.998427 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686009 12.661356 7.040524 7.963700 46 H 4.900507 7.444324 10.145077 3.985721 6.049811 47 H 6.774614 10.846688 14.521965 8.507371 9.648228 48 H 7.112147 9.903582 12.408737 6.237574 8.161451 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956614 2.253000 0.000000 9 N 7.607158 10.693236 12.691179 0.000000 10 C 3.226060 2.969900 4.486494 10.375145 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577093 2.425098 3.605136 10.424057 1.545775 13 C 4.665946 3.410362 4.382627 11.816236 1.533408 14 C 3.019358 5.376068 7.007816 10.088352 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516725 4.293473 4.650960 12.916636 2.574844 17 C 5.491902 3.694710 4.702145 12.207956 2.546485 18 C 1.376248 5.983500 7.751186 6.861506 4.433051 19 C 6.846423 5.213525 5.193973 14.212600 3.864356 20 C 6.826895 4.719138 5.237669 13.560920 3.841579 21 C 6.050139 2.196917 1.323096 12.277693 3.593240 22 C 2.313746 6.462278 7.934660 7.770162 4.805991 23 C 7.388677 5.366279 5.446555 14.482744 4.329510 24 C 2.452232 6.701654 8.602770 5.392137 5.542893 25 C 6.395501 1.322852 1.352428 11.736284 4.116249 26 C 3.741237 7.872405 9.663690 4.830544 6.827983 27 C 2.827723 6.519330 8.600086 4.831874 5.607094 28 C 4.875227 8.733939 10.593215 3.508965 7.927540 29 C 4.212376 7.531723 9.628877 3.510028 6.899301 30 C 5.068370 8.585686 10.581470 2.591095 7.963281 31 C 6.462915 9.718738 11.720758 1.162525 9.281020 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960801 2.729209 4.163566 9.448659 2.159093 34 H 4.056035 3.300537 3.916810 11.104320 2.193421 35 H 2.787445 5.284390 7.157586 9.302818 2.826532 36 H 4.057030 5.498807 6.957193 11.052079 2.764092 37 H 3.253383 6.381018 7.967712 10.130459 3.498705 38 H 3.781094 1.923716 4.052785 9.710372 1.932044 39 H 5.263833 3.546747 4.945094 11.505359 2.707553 40 H 7.578887 6.048420 5.746325 15.052523 4.727222 41 H 7.568759 5.297088 5.826756 13.970373 4.711690 42 H 6.400978 3.226019 2.151955 12.884530 4.001870 43 H 3.357589 7.319367 8.675440 7.741404 5.824768 44 H 7.099270 2.102362 2.149127 11.899175 4.950428 45 H 4.104648 8.275015 9.908396 5.631970 7.117394 46 H 2.446317 5.786339 7.946979 5.651977 4.828376 47 H 5.842012 9.678477 11.461766 3.490787 8.905497 48 H 4.841936 7.678440 9.835780 3.492843 7.228843 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819915 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671717 4.443015 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605674 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633670 3.474309 4.212113 6.559077 6.142202 26 C 6.166254 6.698385 8.332604 6.601821 4.727231 27 C 5.216369 5.823900 7.054960 5.366524 4.118810 28 C 7.357299 7.827935 9.436250 7.675445 5.974248 29 C 6.578294 7.091313 8.324560 6.637836 5.503837 30 C 7.539264 8.004407 9.437791 7.695823 6.303773 31 C 8.913465 9.327042 10.736866 9.001214 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180701 3.539692 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710283 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914104 6.384889 5.612513 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869375 8.599111 6.911011 4.857618 46 H 4.562621 5.229523 6.210445 4.602970 3.710317 47 H 8.297154 8.727909 10.419692 8.651802 6.871307 48 H 7.041766 7.527640 8.575419 6.965477 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287125 6.820665 4.493863 4.968102 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912109 7.791933 1.469603 9.262373 9.160180 25 C 4.871493 4.318856 7.248284 5.537533 5.044200 26 C 9.122902 9.148625 2.509623 10.487860 10.513872 27 C 8.113221 7.573743 2.480287 9.413068 8.944092 28 C 10.318467 10.142676 3.778293 11.675636 11.520576 29 C 9.433831 8.741771 3.759709 10.716430 10.101462 30 C 10.463307 9.965838 4.270439 11.784952 11.338935 31 C 11.808577 11.183248 5.698989 13.115596 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620956 5.466216 5.743501 34 H 2.891718 4.126244 4.777535 4.168834 5.120368 35 H 4.553604 3.838185 4.086077 5.572328 4.988971 36 H 3.356487 2.997682 5.341055 4.137361 3.839468 37 H 4.534308 4.626661 4.294591 5.495210 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780482 7.093600 4.351205 5.340944 43 H 7.572333 8.327945 2.219235 8.914221 9.580807 44 H 5.757949 4.867454 7.953627 6.318821 5.497746 45 H 9.245014 9.539574 2.743362 10.613041 10.879462 46 H 7.351395 6.614986 2.666938 8.605740 7.973209 47 H 11.249329 11.172310 4.654271 12.615558 12.549181 48 H 9.774627 8.825227 4.627522 11.001998 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816086 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589255 7.943979 0.000000 26 C 8.863044 3.026007 11.097041 1.402629 9.064716 27 C 7.977578 3.773730 9.755370 1.402182 7.751305 28 C 9.901514 4.408750 12.200888 2.424060 9.890147 29 C 9.114527 4.955439 10.989122 2.424701 8.696924 30 C 10.019961 5.215677 12.157198 2.801044 9.726756 31 C 11.246962 6.620589 13.427235 4.229613 10.804057 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816096 6.126254 4.646944 3.869983 34 H 2.644976 4.592446 5.110263 6.042216 4.134002 35 H 6.390870 4.862537 5.727415 4.886719 6.512242 36 H 6.128961 5.779472 4.315682 6.388861 6.559179 37 H 6.991045 4.636390 5.931115 5.351713 7.578699 38 H 3.677387 5.656742 5.119683 5.614993 3.141403 39 H 4.677425 7.270707 3.372761 7.413558 4.267018 40 H 5.003101 8.507865 2.161972 9.978241 6.284227 41 H 5.755407 9.427340 2.144303 9.832594 5.512393 42 H 1.081213 6.934018 5.131902 8.204507 3.148262 43 H 7.602781 1.080661 9.815388 2.947048 8.461791 44 H 3.134150 8.477145 6.176377 8.508757 1.081417 45 H 9.016637 2.729468 11.340674 2.164275 9.445070 46 H 7.369816 4.037324 8.850016 2.145964 7.037029 47 H 10.756250 5.069346 13.191306 3.407429 10.805185 48 H 9.440295 5.897362 11.142511 3.408302 8.796354 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724739 4.959239 6.826980 6.196978 7.035131 34 H 7.067273 6.504691 8.287821 7.812292 8.621887 35 H 6.224133 4.673024 7.163239 5.859145 7.011349 36 H 7.682963 6.353537 8.740561 7.592821 8.705901 37 H 6.511208 5.540302 7.606924 6.790549 7.733317 38 H 6.937306 5.272644 7.792674 6.348981 7.540683 39 H 8.799837 7.016085 9.685938 8.091637 9.375341 40 H 11.144917 10.237295 12.381624 11.568079 12.580702 41 H 11.211658 9.485830 12.145386 10.565208 11.855811 42 H 9.183112 8.526878 10.302011 9.719794 10.551027 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628678 8.166197 10.342532 8.990600 10.053495 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352644 3.259403 0.000000 34 H 9.983714 2.602147 1.779799 0.000000 35 H 8.252689 3.058808 4.254769 4.738209 0.000000 36 H 9.984345 2.498501 4.713484 4.524662 1.776397 37 H 9.041619 2.475764 4.854599 4.871503 1.774394 38 H 8.708376 4.031755 2.590986 3.460236 3.479937 39 H 10.524015 4.309878 4.524475 4.584989 3.530559 40 H 13.938088 4.492686 6.144220 4.648776 6.444193 41 H 13.000191 5.796710 6.597035 6.121140 5.549542 42 H 11.824319 4.890382 3.588089 2.544640 6.823656 43 H 6.630904 5.145045 4.654732 5.372546 5.919676 44 H 11.034025 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837141 5.914351 7.076204 6.693344 46 H 4.596625 5.569429 4.485401 6.007401 3.808833 47 H 2.673788 8.950452 7.708639 9.122312 8.185004 48 H 2.674431 8.045498 6.697127 8.343829 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694772 2.413518 0.000000 40 H 4.942853 6.142398 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392824 7.164349 4.507443 5.345865 4.639840 43 H 6.815959 5.598574 6.650148 8.331181 9.347673 44 H 7.242555 8.325090 3.665314 4.650120 7.100204 45 H 7.997235 6.729827 7.455332 9.302932 11.181107 46 H 5.517885 4.921033 4.374420 6.001141 9.482340 47 H 9.728438 8.524090 8.818570 10.742200 13.283599 48 H 7.835696 7.198998 6.444920 8.069144 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472524 7.597203 0.000000 44 H 5.775711 4.165362 9.283993 0.000000 45 H 11.649129 9.214075 2.256006 10.091571 0.000000 46 H 8.468156 7.982811 4.790296 7.426893 4.295988 47 H 13.195833 11.109453 4.703400 11.264592 2.453586 48 H 10.510205 10.134643 6.341532 8.971589 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336503154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3120 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2270 2113. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000552 -0.000002719 -0.000001849 2 9 0.000000365 -0.000001984 -0.000000468 3 9 -0.000000264 0.000001259 0.000000396 4 8 -0.000000270 0.000001292 0.000000564 5 7 0.000000254 -0.000000911 0.000002553 6 7 0.000000054 -0.000000274 -0.000001233 7 7 -0.000000231 0.000000420 0.000003453 8 7 0.000000041 -0.000000840 0.000004679 9 7 -0.000000419 0.000002030 -0.000000704 10 6 0.000000046 0.000000107 0.000000145 11 6 0.000000179 -0.000000384 -0.000001357 12 6 0.000000170 -0.000001138 0.000001270 13 6 -0.000000064 0.000000402 0.000000238 14 6 -0.000000106 0.000000939 -0.000002423 15 6 0.000000297 -0.000000908 -0.000001575 16 6 0.000000219 -0.000000713 0.000000301 17 6 -0.000000471 0.000001765 0.000000417 18 6 0.000000278 -0.000001049 -0.000001538 19 6 0.000000026 -0.000000409 0.000000007 20 6 -0.000000390 0.000002074 0.000000635 21 6 0.000000099 -0.000001562 0.000003607 22 6 0.000000588 -0.000002437 -0.000001868 23 6 -0.000000197 0.000001010 0.000000250 24 6 0.000000122 -0.000000423 -0.000001299 25 6 -0.000000186 0.000000166 0.000004718 26 6 0.000000185 -0.000001201 -0.000001637 27 6 -0.000000200 0.000001000 -0.000000834 28 6 0.000000119 -0.000000633 -0.000001279 29 6 -0.000000457 0.000001658 -0.000000829 30 6 -0.000000222 0.000000845 -0.000001002 31 6 0.000000008 0.000001630 -0.000000975 32 1 0.000000251 -0.000001168 -0.000001726 33 1 0.000000220 -0.000001289 0.000001267 34 1 0.000000373 -0.000002194 0.000000946 35 1 -0.000000284 0.000001792 -0.000002124 36 1 -0.000000214 0.000001370 -0.000002390 37 1 -0.000000011 0.000000628 -0.000003540 38 1 -0.000000330 0.000001336 0.000001650 39 1 -0.000000521 0.000002584 0.000000777 40 1 0.000000246 -0.000001246 -0.000000169 41 1 -0.000000635 0.000003130 0.000000900 42 1 0.000000374 -0.000002632 0.000003314 43 1 0.000000716 -0.000003332 -0.000001979 44 1 -0.000000387 0.000001057 0.000005492 45 1 0.000000529 -0.000002285 -0.000001992 46 1 -0.000000278 0.000001626 -0.000000693 47 1 0.000000332 -0.000001166 -0.000001670 48 1 -0.000000510 0.000002777 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005492 RMS 0.000001491 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 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= 8.64D-12 DEPred=-1.70D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.42634073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000045 0.000004 NO Predicted change in Energy=-1.497355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748879 -1.704210 2.570945 2 9 0 -3.564832 -1.110000 1.739303 3 9 0 -6.999531 -1.094759 -1.432859 4 8 0 -0.861942 0.278087 -1.256826 5 7 0 -2.124867 2.034353 0.723249 6 7 0 1.547891 -1.024370 0.235689 7 7 0 -1.821443 2.733861 -0.390098 8 7 0 -3.503613 3.733380 0.726717 9 7 0 8.642993 0.946278 -1.673483 10 6 0 -1.552122 -0.212981 -0.137285 11 6 0 -0.886013 -1.565460 0.263611 12 6 0 -1.425682 0.802125 1.021592 13 6 0 -3.028443 -0.454667 -0.474032 14 6 0 -0.803072 -2.517090 -0.931014 15 6 0 0.477284 -1.386049 0.874193 16 6 0 -3.962273 -0.887641 0.467547 17 6 0 -3.505725 -0.250981 -1.770250 18 6 0 2.648443 -0.970063 1.060246 19 6 0 -5.297758 -1.109834 0.177534 20 6 0 -4.837566 -0.460831 -2.112672 21 6 0 -3.129696 2.640714 1.372356 22 6 0 2.400720 -1.306886 2.367891 23 6 0 -5.712817 -0.887164 -1.126604 24 6 0 3.943327 -0.567489 0.493728 25 6 0 -2.678085 3.740849 -0.344502 26 6 0 5.121906 -0.592276 1.253796 27 6 0 4.010140 -0.145486 -0.841773 28 6 0 6.330853 -0.203768 0.702280 29 6 0 5.214316 0.244668 -1.404735 30 6 0 6.383963 0.218513 -0.633810 31 6 0 7.629356 0.619664 -1.207297 32 1 0 -1.529992 -2.010441 1.028573 33 1 0 -0.367249 1.031203 1.170296 34 1 0 -1.840353 0.404096 1.947718 35 1 0 -0.145409 -2.104206 -1.697311 36 1 0 -1.793408 -2.677833 -1.364686 37 1 0 -0.405289 -3.484057 -0.612441 38 1 0 -1.056707 1.232927 -1.319109 39 1 0 -2.797701 0.074448 -2.524074 40 1 0 -5.986095 -1.444470 0.944351 41 1 0 -5.195973 -0.299726 -3.123057 42 1 0 -3.544050 2.261802 2.296347 43 1 0 3.083544 -1.339220 3.204871 44 1 0 -2.698179 4.503515 -1.110921 45 1 0 5.101950 -0.923776 2.286697 46 1 0 3.099312 -0.127492 -1.429604 47 1 0 7.236938 -0.227543 1.298176 48 1 0 5.255670 0.571099 -2.438489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433150 0.000000 3 F 8.742983 4.675468 0.000000 4 O 4.601748 4.267223 6.291716 0.000000 5 N 5.064509 3.604555 6.180817 2.932600 0.000000 6 N 2.560083 5.329927 8.709043 3.119502 4.804441 7 N 5.922061 4.727475 6.523671 2.775371 1.349415 8 N 7.145086 4.948475 6.340043 4.780368 2.188069 9 N 9.346512 12.841588 15.776954 9.537498 11.084901 10 C 3.853943 2.894344 5.668361 1.403876 2.473674 11 C 2.831239 3.092116 6.361971 2.389764 3.834668 12 C 3.662093 2.957583 6.378895 2.404912 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906055 14 C 3.915743 4.091187 6.377380 2.814718 5.019897 15 C 1.747559 4.142864 7.830076 3.017302 4.300363 16 C 5.223603 1.350839 3.588785 3.734225 3.461141 17 C 6.249761 3.613637 3.610052 2.744650 3.653363 18 C 2.535651 6.251839 9.965668 4.387426 5.650184 19 C 6.530200 2.332842 2.342995 4.864172 4.500106 20 C 7.395312 4.108404 2.353318 4.133286 4.650498 21 C 5.946287 3.793659 6.066186 4.199679 1.341154 22 C 1.711045 6.001808 10.141766 5.127931 5.860858 23 C 7.489522 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630087 11.123664 5.183633 6.606454 25 C 7.063468 5.353438 6.575905 4.015150 2.087647 26 C 4.700493 8.715685 12.425773 6.547304 7.726343 27 C 4.971125 8.060548 11.066316 4.908041 6.696215 28 C 6.074674 9.991059 13.529665 7.470380 8.746932 29 C 6.288425 9.423033 12.287104 6.078151 7.848242 30 C 6.761767 10.313832 13.471492 7.272884 8.805627 31 C 8.186359 11.704018 14.730732 8.498310 10.043566 32 H 2.768744 2.335917 6.067370 3.302530 4.099690 33 H 3.269563 3.890123 7.435274 2.588982 2.072530 34 H 3.396688 2.304290 6.347597 3.352949 2.058642 35 H 4.379242 4.948861 6.933103 2.526414 5.187006 36 H 4.785432 3.902665 5.441920 3.101084 5.164691 37 H 3.825430 4.598866 7.061576 3.844151 5.932442 38 H 5.198023 4.597160 6.383433 0.976489 2.440179 39 H 6.457637 4.490857 4.495906 2.322617 3.852148 40 H 6.933481 2.570279 2.607773 5.836894 5.201940 41 H 8.350779 5.192275 2.596472 4.754000 5.447357 42 H 5.850974 3.417569 6.092112 4.873793 2.130833 43 H 2.446577 6.811852 11.101203 6.171651 6.683336 44 H 7.998387 6.355030 7.067245 4.609479 3.128838 45 H 4.431602 8.686048 12.661366 7.040528 7.963779 46 H 4.900507 7.444334 10.145061 3.985710 6.049826 47 H 6.774614 10.846730 14.521972 8.507383 9.648321 48 H 7.112146 9.903600 12.408720 6.237577 8.161496 6 7 8 9 10 6 N 0.000000 7 N 5.086091 0.000000 8 N 6.956650 2.253000 0.000000 9 N 7.607159 10.693313 12.691293 0.000000 10 C 3.226072 2.969903 4.486489 10.375169 0.000000 11 C 2.493481 4.448205 5.928237 10.043063 1.560006 12 C 3.577130 2.425098 3.605136 10.424126 1.545775 13 C 4.665951 3.410368 4.382616 11.816249 1.533407 14 C 3.019344 5.376073 7.007808 10.088326 2.549510 15 C 1.297959 4.884284 6.486743 8.866183 2.552971 16 C 5.516734 4.293482 4.650955 12.916656 2.574843 17 C 5.491899 3.694713 4.702125 12.207954 2.546485 18 C 1.376248 5.983514 7.751220 6.861506 4.433057 19 C 6.846429 5.213536 5.193965 14.212613 3.864356 20 C 6.826890 4.719143 5.237649 13.560911 3.841579 21 C 6.050179 2.196917 1.323096 12.277803 3.593234 22 C 2.313745 6.462260 7.934663 7.770162 4.805985 23 C 7.388676 5.366288 5.446541 14.482743 4.329510 24 C 2.452231 6.701689 8.602829 5.392138 5.542906 25 C 6.395530 1.322852 1.352428 11.736380 4.116248 26 C 3.741234 7.872463 9.663782 4.830545 6.828002 27 C 2.827725 6.519357 8.600130 4.831875 5.607103 28 C 4.875225 8.734008 10.593321 3.508966 7.927562 29 C 4.212378 7.531765 9.628941 3.510029 6.899316 30 C 5.068371 8.585748 10.581564 2.591096 7.963301 31 C 6.462916 9.718809 11.720864 1.162525 9.281043 32 H 3.327817 4.960441 6.080936 10.933111 2.142564 33 H 2.960850 2.729204 4.163568 9.448743 2.159094 34 H 4.056076 3.300537 3.916811 11.104395 2.193421 35 H 2.787436 5.284391 7.157573 9.302796 2.826527 36 H 4.057020 5.498821 6.957185 11.052058 2.764096 37 H 3.253352 6.381022 7.967707 10.130404 3.498706 38 H 3.781100 1.923716 4.052779 9.710403 1.932044 39 H 5.263826 3.546746 4.945072 11.505350 2.707554 40 H 7.578894 6.048432 5.746322 15.052539 4.727222 41 H 7.568751 5.297091 5.826731 13.970353 4.711690 42 H 6.401023 3.226019 2.151956 12.884648 4.001861 43 H 3.357589 7.319336 8.675433 7.741402 5.824758 44 H 7.099294 2.102362 2.149127 11.899269 4.950429 45 H 4.104642 8.275078 9.908499 5.631972 7.117414 46 H 2.446323 5.786342 7.946992 5.651978 4.828378 47 H 5.842009 9.678557 11.461890 3.490788 8.905522 48 H 4.841939 7.678475 9.835832 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523487 2.526908 0.000000 14 C 1.529578 3.900961 3.068338 0.000000 15 C 1.504519 2.903637 3.869794 2.485425 0.000000 16 C 3.156644 3.097833 1.395018 3.819899 4.485915 17 C 3.567539 3.637306 1.396233 3.625452 4.913839 18 C 3.671717 4.443044 5.903108 4.274502 2.218466 19 C 4.436045 4.400112 2.450218 4.838538 5.823464 20 C 4.741487 4.802043 2.440922 4.679921 6.166443 21 C 4.894418 2.531227 3.605660 6.109143 5.428930 22 C 3.911198 4.571848 6.186972 4.755171 2.436598 23 C 5.068611 5.084089 2.796205 5.176921 6.524524 24 C 4.936742 5.566034 7.039522 5.325330 3.581654 25 C 5.633669 3.474309 4.212112 6.559075 6.142202 26 C 6.166250 6.698446 8.332618 6.601793 4.727228 27 C 5.216370 5.823938 7.054961 5.366514 4.118811 28 C 7.357295 7.828002 9.436265 7.675415 5.974246 29 C 6.578295 7.091361 8.324564 6.637822 5.503837 30 C 7.539262 8.004468 9.437802 7.695799 6.303773 31 C 8.913465 9.327108 10.736879 9.001189 7.714119 32 H 1.094479 2.814509 2.631276 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146786 2.577600 34 H 2.761545 1.089995 2.830884 4.230411 3.119057 35 H 2.164246 4.180704 3.539672 1.090966 2.741556 36 H 2.170735 4.235522 2.694632 1.093011 3.440541 37 H 2.163234 4.699215 4.009651 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778569 3.744694 39 H 3.756998 3.870878 2.129760 3.637645 4.940323 40 H 5.146735 5.084341 3.426255 5.615268 6.464024 41 H 5.625599 5.710279 3.426299 5.386960 7.024525 42 H 5.083808 2.871087 3.914084 6.384875 5.612527 43 H 4.945662 5.448411 7.188404 5.796439 3.496691 44 H 6.481183 4.457258 5.009818 7.274111 6.979341 45 H 6.352979 6.869440 8.599127 6.910977 4.857613 46 H 4.562625 5.229543 6.210439 4.602974 3.710320 47 H 8.297149 8.727984 10.419710 8.651767 6.871304 48 H 7.041768 7.527682 8.575420 6.965468 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637745 6.811943 0.000000 19 C 1.384556 2.782602 7.996300 0.000000 20 C 2.757868 1.391075 8.146598 2.424464 0.000000 21 C 3.736463 4.287105 6.820705 4.493851 4.968080 22 C 6.653928 7.288706 1.372862 8.006438 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912123 7.791928 1.469603 9.262384 9.160173 25 C 4.871497 4.318849 7.248304 5.537538 5.044194 26 C 9.122923 9.148626 2.509622 10.487878 10.513870 27 C 8.113229 7.573732 2.480287 9.413071 8.944077 28 C 10.318489 10.142677 3.778292 11.675654 11.520574 29 C 9.433841 8.741761 3.759709 10.716434 10.101448 30 C 10.463325 9.965834 4.270439 11.784964 11.338927 31 C 11.808596 11.183245 5.698989 13.115609 12.546367 32 H 2.737046 3.851315 4.306125 3.966285 4.817547 33 H 4.135217 4.487855 3.620991 5.466217 5.743499 34 H 2.891718 4.126242 4.777574 4.168834 5.120366 35 H 4.553580 3.838162 4.086075 5.572299 4.988942 36 H 3.356462 2.997686 5.341049 4.137334 3.839464 37 H 4.534301 4.626662 4.294570 5.495202 5.570967 38 H 4.016375 2.898828 4.923681 5.070994 4.218229 39 H 3.351364 1.084183 6.602942 3.866716 2.148679 40 H 2.152500 3.865968 8.648338 1.083420 3.410580 41 H 3.841888 2.165503 8.915394 3.400079 1.084108 42 H 3.665844 4.780456 7.093650 4.351182 5.340913 43 H 7.572344 8.327938 2.219235 8.914236 9.580804 44 H 5.757956 4.867451 7.953641 6.318830 5.497746 45 H 9.245039 9.539578 2.743359 10.613063 10.879464 46 H 7.351394 6.614968 2.666938 8.605735 7.973188 47 H 11.249356 11.172314 4.654270 12.615580 12.549181 48 H 9.774633 8.825214 4.627522 11.001997 10.151081 21 22 23 24 25 21 C 0.000000 22 C 6.867323 0.000000 23 C 5.036192 8.844045 0.000000 24 C 7.816150 2.537485 9.796365 0.000000 25 C 2.088504 7.657085 5.589256 7.944023 0.000000 26 C 8.863137 3.026008 11.097048 1.402628 9.064788 27 C 7.977627 3.773728 9.755362 1.402182 7.751337 28 C 9.901619 4.408750 12.200894 2.424060 9.890233 29 C 9.114593 4.955436 10.989114 2.424701 8.696975 30 C 10.020053 5.215676 12.157197 2.801044 9.726832 31 C 11.247064 6.620589 13.427234 4.229614 10.804145 32 H 4.930566 4.211800 4.837619 5.685542 6.023354 33 H 3.203508 3.816090 6.126253 4.647002 3.869981 34 H 2.644977 4.592462 5.110262 6.042269 4.134003 35 H 6.390860 4.862547 5.727384 4.886708 6.512235 36 H 6.128948 5.779475 4.315663 6.388848 6.559184 37 H 6.991040 4.636393 5.931110 5.351677 7.578698 38 H 3.677381 5.656715 5.119687 5.614999 3.141400 39 H 4.677404 7.270694 3.372761 7.413547 4.267006 40 H 5.003092 8.507883 2.161973 9.978255 6.284235 41 H 5.755383 9.427334 2.144303 9.832581 5.512384 42 H 1.081214 6.934042 5.131873 8.204580 3.148262 43 H 7.602784 1.080661 9.815395 2.947048 8.461767 44 H 3.134150 8.477126 6.176382 8.508795 1.081417 45 H 9.016740 2.729471 11.340685 2.164275 9.445151 46 H 7.369836 4.037321 8.850001 2.145964 7.037033 47 H 10.756370 5.069347 13.191315 3.407429 10.805286 48 H 9.440350 5.897360 11.142498 3.408302 8.796395 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805120 6.137533 8.072386 7.516130 8.388232 33 H 5.724812 4.959290 6.827061 6.197039 7.035206 34 H 7.067343 6.504734 8.287896 7.812344 8.621955 35 H 6.224112 4.673019 7.163216 5.859135 7.011330 36 H 7.682939 6.353532 8.740535 7.592813 8.705882 37 H 6.511154 5.540276 7.606865 6.790514 7.733267 38 H 6.937324 5.272647 7.792698 6.348994 7.540706 39 H 8.799830 7.016068 9.685931 8.091621 9.375330 40 H 11.144939 10.237300 12.381646 11.568086 12.580717 41 H 11.211648 9.485809 12.145375 10.565185 11.855794 42 H 9.183216 8.526935 10.302126 9.719868 10.551128 43 H 2.918824 4.319596 4.254084 5.319526 5.296675 44 H 9.628744 8.166223 10.342612 8.990645 10.053566 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352725 3.259396 0.000000 34 H 9.983786 2.602142 1.779799 0.000000 35 H 8.252669 3.058808 4.254783 4.738212 0.000000 36 H 9.984324 2.498497 4.713493 4.524655 1.776397 37 H 9.041566 2.475768 4.854604 4.871505 1.774393 38 H 8.708404 4.031755 2.590982 3.460234 3.479936 39 H 10.524006 4.309890 4.524473 4.584987 3.530542 40 H 13.938105 4.492691 6.144220 4.648776 6.444164 41 H 13.000173 5.796723 6.597033 6.121137 5.549513 42 H 11.824430 4.890373 3.588096 2.544641 6.823642 43 H 6.630902 5.145049 4.654714 5.372555 5.919690 44 H 11.034110 6.955122 4.763836 5.186171 7.107916 45 H 4.580173 6.837132 5.914425 7.076279 6.693318 46 H 4.596625 5.569433 4.485432 6.007427 3.808842 47 H 2.673789 8.950446 7.708726 9.122395 8.184977 48 H 2.674431 8.045501 6.697182 8.343874 6.072746 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979805 4.813904 0.000000 39 H 3.150847 4.694778 2.413519 0.000000 40 H 4.942820 6.142387 6.049014 4.950045 0.000000 41 H 4.508294 6.276449 4.768310 2.500099 4.298668 42 H 6.392801 7.164340 4.507436 5.345840 4.639820 43 H 6.815965 5.598585 6.650113 8.331165 9.347694 44 H 7.242566 8.325091 3.665313 4.650112 7.100215 45 H 7.997204 6.729764 7.455351 9.302927 11.181134 46 H 5.517894 4.921028 4.374408 6.001118 9.482337 47 H 9.728406 8.524023 8.818600 10.742196 13.283626 48 H 7.835694 7.198972 6.444931 8.069125 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217734 0.000000 43 H 10.472517 7.597222 0.000000 44 H 5.775707 4.165363 9.283961 0.000000 45 H 11.649125 9.214191 2.256014 10.091645 0.000000 46 H 8.468129 7.982838 4.790291 7.426890 4.295988 47 H 13.195825 11.109586 4.703402 11.264689 2.453586 48 H 10.510177 10.134704 6.341527 8.971625 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758336 0.0625375 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3329023453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -0.000003 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2793 2611. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3086 2000. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000598 -0.000002908 -0.000002156 2 9 0.000000450 -0.000001985 -0.000000305 3 9 -0.000000154 0.000001275 0.000000473 4 8 -0.000000232 0.000001219 0.000000515 5 7 -0.000000177 -0.000000895 0.000003026 6 7 0.000000449 -0.000000156 -0.000001653 7 7 0.000000177 0.000000047 0.000003121 8 7 -0.000000141 -0.000001095 0.000004990 9 7 -0.000000240 0.000002160 -0.000000784 10 6 -0.000000053 -0.000000037 0.000000204 11 6 -0.000000134 -0.000000241 -0.000001335 12 6 0.000000133 -0.000001041 0.000001307 13 6 -0.000000204 0.000000393 -0.000000028 14 6 -0.000000044 0.000000772 -0.000002541 15 6 0.000000009 -0.000000979 -0.000000951 16 6 -0.000000280 -0.000000696 -0.000000267 17 6 -0.000000114 0.000001700 0.000000919 18 6 -0.000000128 -0.000001143 -0.000001540 19 6 0.000000588 -0.000000343 0.000000341 20 6 -0.000000589 0.000002034 0.000000674 21 6 0.000000394 -0.000001503 0.000003524 22 6 0.000000636 -0.000002411 -0.000001567 23 6 -0.000000370 0.000001015 0.000000145 24 6 0.000000275 -0.000000359 -0.000001326 25 6 -0.000000406 0.000000452 0.000004901 26 6 0.000000501 -0.000001202 -0.000001498 27 6 -0.000000144 0.000001095 -0.000001248 28 6 0.000000238 -0.000000507 -0.000001464 29 6 -0.000000145 0.000001635 -0.000000651 30 6 -0.000000019 0.000000977 -0.000001192 31 6 -0.000000822 0.000001269 -0.000000568 32 1 0.000000379 -0.000001093 -0.000001768 33 1 0.000000191 -0.000001288 0.000001275 34 1 0.000000434 -0.000002124 0.000000833 35 1 -0.000000275 0.000001806 -0.000002110 36 1 -0.000000131 0.000001425 -0.000002345 37 1 -0.000000058 0.000000641 -0.000003500 38 1 -0.000000335 0.000001470 0.000001531 39 1 -0.000000504 0.000002559 0.000000770 40 1 0.000000169 -0.000001230 -0.000000274 41 1 -0.000000694 0.000003137 0.000000781 42 1 0.000000501 -0.000002473 0.000003078 43 1 0.000000733 -0.000003327 -0.000002008 44 1 -0.000000325 0.000001048 0.000005389 45 1 0.000000486 -0.000002274 -0.000001981 46 1 -0.000000286 0.000001577 -0.000000648 47 1 0.000000227 -0.000001139 -0.000001693 48 1 -0.000000564 0.000002744 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000092 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.09D-11 DEPred=-1.50D-11 R=-7.29D-01 Trust test=-7.29D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.48209612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35469 0.64531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 -0.00000 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1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 -0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 -0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00658 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 -0.00000 0.00000 3.13383 D5 -2.80663 0.00000 -0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 -0.00000 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0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 -0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 -0.00000 0.00000 0.00000 3.13847 D30 -0.91897 0.00000 0.00001 -0.00000 0.00001 -0.91896 D31 1.24782 0.00000 0.00001 -0.00000 0.00001 1.24783 D32 -2.98659 0.00000 0.00001 -0.00000 0.00001 -2.98658 D33 -2.98955 0.00000 0.00001 -0.00000 0.00001 -2.98954 D34 -0.82275 0.00000 0.00001 -0.00000 0.00001 -0.82275 D35 1.22602 0.00000 0.00001 -0.00000 0.00001 1.22603 D36 1.17756 0.00000 0.00001 -0.00000 0.00001 1.17757 D37 -2.93883 0.00000 0.00001 -0.00000 0.00001 -2.93883 D38 -0.89006 -0.00000 0.00001 -0.00000 0.00001 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 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0.00000 0.00000 -0.00000 0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D86 -3.13622 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D88 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D89 -3.05327 -0.00000 -0.00004 0.00000 -0.00004 -3.05330 D90 0.08883 -0.00000 -0.00004 0.00000 -0.00003 0.08880 D91 0.09223 -0.00000 -0.00004 0.00000 -0.00004 0.09219 D92 -3.04886 -0.00000 -0.00004 0.00000 -0.00004 -3.04890 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00235 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3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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 0.000028 0.000004 NO Predicted change in Energy=-2.908105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704265 2.570927 2 9 0 -3.564823 -1.109985 1.739310 3 9 0 -6.999545 -1.094735 -1.432827 4 8 0 -0.861946 0.278069 -1.256845 5 7 0 -2.124843 2.034350 0.723237 6 7 0 1.547885 -1.024376 0.235684 7 7 0 -1.821429 2.733850 -0.390118 8 7 0 -3.503573 3.733390 0.726718 9 7 0 8.642978 0.946335 -1.673454 10 6 0 -1.552120 -0.212990 -0.137297 11 6 0 -0.886018 -1.565473 0.263599 12 6 0 -1.425664 0.802117 1.021576 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803082 -2.517104 -0.931025 15 6 0 0.477279 -1.386070 0.874182 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505735 -0.250986 -1.770248 18 6 0 2.648437 -0.970081 1.060242 19 6 0 -5.297760 -1.109814 0.177554 20 6 0 -4.837580 -0.460827 -2.112660 21 6 0 -3.129655 2.640723 1.372357 22 6 0 2.400716 -1.306930 2.367880 23 6 0 -5.712827 -0.887147 -1.126583 24 6 0 3.943320 -0.567490 0.493731 25 6 0 -2.678060 3.740846 -0.344513 26 6 0 5.121892 -0.592247 1.253811 27 6 0 4.010137 -0.145502 -0.841775 28 6 0 6.330837 -0.203725 0.702300 29 6 0 5.214312 0.244666 -1.404731 30 6 0 6.383952 0.218541 -0.633794 31 6 0 7.629343 0.619707 -1.207274 32 1 0 -1.530000 -2.010450 1.028561 33 1 0 -0.367228 1.031188 1.170271 34 1 0 -1.840330 0.404093 1.947706 35 1 0 -0.145409 -2.104227 -1.697319 36 1 0 -1.793417 -2.677835 -1.364703 37 1 0 -0.405312 -3.484076 -0.612450 38 1 0 -1.056708 1.232909 -1.319132 39 1 0 -2.797714 0.074434 -2.524079 40 1 0 -5.986096 -1.444440 0.944377 41 1 0 -5.195994 -0.299726 -3.123043 42 1 0 -3.543999 2.261820 2.296356 43 1 0 3.083541 -1.339281 3.204858 44 1 0 -2.698159 4.503508 -1.110936 45 1 0 5.101933 -0.923731 2.286716 46 1 0 3.099314 -0.127530 -1.429613 47 1 0 7.236917 -0.227476 1.298205 48 1 0 5.255669 0.571086 -2.438488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601765 4.267223 6.291716 0.000000 5 N 5.064529 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119502 4.804419 7 N 5.922087 4.727468 6.523664 2.775371 1.349415 8 N 7.145105 4.948472 6.340051 4.780372 2.188069 9 N 9.346512 12.841566 15.776958 9.537490 11.084848 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662112 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091197 6.377390 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251825 9.965666 4.387432 5.650166 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650501 21 C 5.946302 3.793658 6.066197 4.199684 1.341154 22 C 1.711045 6.001796 10.141761 5.127945 5.860860 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630071 11.123664 5.183634 6.606424 25 C 7.063492 5.353431 6.575903 4.015152 2.087647 26 C 4.700493 8.715663 12.425770 6.547301 7.726298 27 C 4.971126 8.060537 11.066323 4.908043 6.696192 28 C 6.074674 9.991036 13.529663 7.470375 8.746882 29 C 6.288426 9.423019 12.287111 6.078149 7.848210 30 C 6.761767 10.313813 13.471494 7.272879 8.805583 31 C 8.186359 11.703998 14.730736 8.498303 10.043517 32 H 2.768741 2.335917 6.067363 3.302529 4.099691 33 H 3.269591 3.890121 7.435275 2.588982 2.072530 34 H 3.396700 2.304287 6.347597 3.352949 2.058642 35 H 4.379229 4.948872 6.933124 2.526416 5.187010 36 H 4.785424 3.902682 5.441932 3.101071 5.164690 37 H 3.825412 4.598869 7.061578 3.844151 5.932442 38 H 5.198047 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933472 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850983 3.417573 6.092131 4.873799 2.130833 43 H 2.446577 6.811840 11.101196 6.171668 6.683344 44 H 7.998413 6.355023 7.067239 4.609480 3.128838 45 H 4.431603 8.686024 12.661359 7.040525 7.963730 46 H 4.900507 7.444328 10.145071 3.985717 6.049819 47 H 6.774614 10.846705 14.521968 8.507375 9.648264 48 H 7.112147 9.903589 12.408731 6.237576 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086076 0.000000 8 N 6.956628 2.253000 0.000000 9 N 7.607158 10.693268 12.691225 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577107 2.425098 3.605136 10.424084 1.545775 13 C 4.665948 3.410363 4.382622 11.816241 1.533407 14 C 3.019353 5.376070 7.007813 10.088342 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516729 4.293475 4.650957 12.916644 2.574844 17 C 5.491901 3.694711 4.702137 12.207955 2.546485 18 C 1.376248 5.983506 7.751200 6.861506 4.433054 19 C 6.846425 5.213528 5.193968 14.212605 3.864356 20 C 6.826893 4.719139 5.237661 13.560916 3.841579 21 C 6.050154 2.196917 1.323096 12.277736 3.593237 22 C 2.313746 6.462272 7.934662 7.770162 4.805989 23 C 7.388677 5.366282 5.446549 14.482743 4.329510 24 C 2.452232 6.701668 8.602794 5.392138 5.542898 25 C 6.395513 1.322852 1.352428 11.736323 4.116248 26 C 3.741236 7.872428 9.663726 4.830545 6.827990 27 C 2.827724 6.519342 8.600105 4.831875 5.607098 28 C 4.875227 8.733966 10.593257 3.508966 7.927548 29 C 4.212376 7.531741 9.628904 3.510029 6.899307 30 C 5.068371 8.585711 10.581508 2.591095 7.963289 31 C 6.462915 9.718767 11.720801 1.162525 9.281029 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960820 2.729207 4.163567 9.448692 2.159093 34 H 4.056051 3.300537 3.916810 11.104349 2.193421 35 H 2.787441 5.284392 7.157583 9.302809 2.826531 36 H 4.057026 5.498812 6.957189 11.052071 2.764093 37 H 3.253372 6.381020 7.967710 10.130440 3.498705 38 H 3.781097 1.923717 4.052783 9.710385 1.932044 39 H 5.263830 3.546747 4.945086 11.505355 2.707553 40 H 7.578890 6.048424 5.746322 15.052530 4.727222 41 H 7.568756 5.297089 5.826746 13.970365 4.711690 42 H 6.400995 3.226019 2.151955 12.884576 4.001867 43 H 3.357589 7.319356 8.675439 7.741403 5.824765 44 H 7.099280 2.102362 2.149127 11.899214 4.950428 45 H 4.104646 8.275039 9.908436 5.631971 7.117402 46 H 2.446320 5.786343 7.946986 5.651978 4.828377 47 H 5.842011 9.678508 11.461814 3.490787 8.905507 48 H 4.841937 7.678456 9.835803 3.492843 7.228848 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819908 4.485912 17 C 3.567538 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443026 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531227 3.605669 6.109149 5.428924 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566006 7.039518 5.325340 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698408 8.332610 6.601810 4.727230 27 C 5.216369 5.823915 7.054961 5.366520 4.118811 28 C 7.357297 7.827960 9.436256 7.675434 5.974247 29 C 6.578295 7.091332 8.324562 6.637831 5.503837 30 C 7.539263 8.004431 9.437795 7.695814 6.303773 31 C 8.913465 9.327068 10.736871 9.001205 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741552 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778566 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615281 6.464020 41 H 5.625598 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352983 6.869399 8.599117 6.910998 4.857616 46 H 4.562622 5.229531 6.210443 4.602972 3.710318 47 H 8.297152 8.727938 10.419699 8.651789 6.871306 48 H 7.041767 7.527657 8.575419 6.965474 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287118 6.820680 4.493858 4.968094 22 C 6.653921 7.288710 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912115 7.791931 1.469603 9.262377 9.160178 25 C 4.871493 4.318852 7.248293 5.537533 5.044197 26 C 9.122910 9.148625 2.509623 10.487867 10.513871 27 C 8.113224 7.573739 2.480287 9.413069 8.944086 28 C 10.318476 10.142677 3.778293 11.675643 11.520575 29 C 9.433835 8.741767 3.759709 10.716431 10.101457 30 C 10.463314 9.965837 4.270439 11.784957 11.338932 31 C 11.808585 11.183247 5.698989 13.115601 12.546372 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620969 5.466217 5.743500 34 H 2.891718 4.126244 4.777550 4.168834 5.120368 35 H 4.553596 3.838178 4.086075 5.572318 4.988962 36 H 3.356477 2.997682 5.341053 4.137350 3.839466 37 H 4.534304 4.626661 4.294584 5.495205 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665856 4.780473 7.093619 4.351197 5.340934 43 H 7.572338 8.327943 2.219235 8.914227 9.580806 44 H 5.757950 4.867452 7.953633 6.318822 5.497745 45 H 9.245023 9.539575 2.743361 10.613049 10.879463 46 H 7.351395 6.614979 2.666938 8.605738 7.973201 47 H 11.249339 11.172311 4.654271 12.615567 12.549181 48 H 9.774630 8.825222 4.627522 11.001998 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816111 2.537485 9.796365 0.000000 25 C 2.088504 7.657094 5.589254 7.943997 0.000000 26 C 8.863080 3.026007 11.097044 1.402629 9.064744 27 C 7.977598 3.773730 9.755367 1.402182 7.751319 28 C 9.901555 4.408749 12.200891 2.424060 9.890182 29 C 9.114554 4.955438 10.989119 2.424701 8.696946 30 C 10.019997 5.215676 12.157198 2.801043 9.726787 31 C 11.247002 6.620589 13.427235 4.229613 10.804093 32 H 4.930569 4.211799 4.837613 5.685543 6.023353 33 H 3.203506 3.816094 6.126253 4.646966 3.869982 34 H 2.644977 4.592453 5.110263 6.042236 4.134002 35 H 6.390868 4.862539 5.727404 4.886713 6.512241 36 H 6.128955 5.779473 4.315674 6.388855 6.559180 37 H 6.991042 4.636392 5.931112 5.351701 7.578698 38 H 3.677385 5.656733 5.119683 5.614997 3.141403 39 H 4.677418 7.270702 3.372761 7.413554 4.267013 40 H 5.003097 8.507872 2.161972 9.978247 6.284228 41 H 5.755399 9.427338 2.144303 9.832589 5.512390 42 H 1.081213 6.934028 5.131892 8.204535 3.148262 43 H 7.602783 1.080661 9.815391 2.947048 8.461783 44 H 3.134150 8.477139 6.176377 8.508773 1.081417 45 H 9.016675 2.729469 11.340678 2.164275 9.445101 46 H 7.369826 4.037323 8.850010 2.145964 7.037033 47 H 10.756296 5.069346 13.191309 3.407429 10.805225 48 H 9.440318 5.897362 11.142506 3.408302 8.796373 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072389 7.516130 8.388234 33 H 5.724767 4.959259 6.827011 6.197002 7.035160 34 H 7.067299 6.504708 8.287850 7.812312 8.621913 35 H 6.224124 4.673021 7.163229 5.859140 7.011341 36 H 7.682954 6.353534 8.740551 7.592817 8.705893 37 H 6.511189 5.540294 7.606904 6.790538 7.733300 38 H 6.937314 5.272647 7.792685 6.348988 7.540694 39 H 8.799834 7.016078 9.685935 8.091630 9.375337 40 H 11.144926 10.237297 12.381633 11.568082 12.580708 41 H 11.211654 9.485822 12.145382 10.565199 11.855805 42 H 9.183152 8.526901 10.302054 9.719823 10.551066 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628704 8.166209 10.342564 8.990620 10.053524 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352675 3.259399 0.000000 34 H 9.983742 2.602144 1.779799 0.000000 35 H 8.252681 3.058808 4.254775 4.738210 0.000000 36 H 9.984336 2.498500 4.713487 4.524659 1.776397 37 H 9.041600 2.475765 4.854601 4.871503 1.774394 38 H 8.708388 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309882 4.524474 4.584989 3.530554 40 H 13.938095 4.492688 6.144220 4.648776 6.444183 41 H 13.000184 5.796715 6.597035 6.121139 5.549533 42 H 11.824362 4.890378 3.588091 2.544640 6.823652 43 H 6.630903 5.145046 4.654726 5.372550 5.919680 44 H 11.034060 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837137 5.914379 7.076232 6.693333 46 H 4.596625 5.569431 4.485414 6.007412 3.808836 47 H 2.673788 8.950450 7.708672 9.122344 8.184993 48 H 2.674431 8.045500 6.697149 8.343847 6.072749 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813904 0.000000 39 H 3.150833 4.694774 2.413517 0.000000 40 H 4.942840 6.142392 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392815 7.164345 4.507441 5.345857 4.639833 43 H 6.815961 5.598579 6.650137 8.331175 9.347682 44 H 7.242558 8.325091 3.665313 4.650117 7.100206 45 H 7.997223 6.729805 7.455340 9.302929 11.181118 46 H 5.517888 4.921032 4.374417 6.001132 9.482339 47 H 9.728426 8.524067 8.818583 10.742198 13.283609 48 H 7.835695 7.198990 6.444926 8.069137 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597210 0.000000 44 H 5.775709 4.165362 9.283982 0.000000 45 H 11.649127 9.214118 2.256008 10.091600 0.000000 46 H 8.468146 7.982823 4.790294 7.426895 4.295988 47 H 13.195830 11.109503 4.703400 11.264631 2.453586 48 H 10.510194 10.134668 6.341530 8.971606 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333204661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3390 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3384 447. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000606 -0.000002699 -0.000001936 2 9 0.000000437 -0.000002012 -0.000000252 3 9 -0.000000196 0.000001277 0.000000422 4 8 -0.000000326 0.000001300 0.000000602 5 7 0.000000142 -0.000000799 0.000002579 6 7 0.000000092 -0.000000232 -0.000001366 7 7 -0.000000240 0.000000364 0.000003490 8 7 -0.000000083 -0.000000815 0.000004834 9 7 -0.000000276 0.000002083 -0.000000765 10 6 0.000000038 0.000000087 0.000000217 11 6 0.000000110 -0.000000298 -0.000001398 12 6 0.000000199 -0.000001149 0.000001257 13 6 -0.000000012 0.000000398 0.000000198 14 6 -0.000000099 0.000000951 -0.000002415 15 6 0.000000137 -0.000000982 -0.000001433 16 6 0.000000075 -0.000000659 -0.000000088 17 6 -0.000000371 0.000001756 0.000000554 18 6 0.000000316 -0.000001045 -0.000001485 19 6 0.000000028 -0.000000397 -0.000000007 20 6 -0.000000444 0.000002053 0.000000656 21 6 0.000000224 -0.000001720 0.000003642 22 6 0.000000529 -0.000002480 -0.000001778 23 6 -0.000000252 0.000000973 0.000000320 24 6 0.000000126 -0.000000409 -0.000001382 25 6 -0.000000040 0.000000142 0.000004547 26 6 0.000000318 -0.000001178 -0.000001636 27 6 -0.000000136 0.000001026 -0.000000894 28 6 0.000000207 -0.000000489 -0.000001671 29 6 -0.000000128 0.000001664 -0.000000644 30 6 0.000000008 0.000000908 -0.000001065 31 6 -0.000000714 0.000001393 -0.000000650 32 1 0.000000291 -0.000001178 -0.000001736 33 1 0.000000173 -0.000001285 0.000001272 34 1 0.000000404 -0.000002161 0.000000905 35 1 -0.000000290 0.000001779 -0.000002120 36 1 -0.000000196 0.000001368 -0.000002395 37 1 -0.000000006 0.000000613 -0.000003542 38 1 -0.000000295 0.000001327 0.000001637 39 1 -0.000000542 0.000002576 0.000000776 40 1 0.000000254 -0.000001237 -0.000000196 41 1 -0.000000641 0.000003136 0.000000875 42 1 0.000000379 -0.000002604 0.000003276 43 1 0.000000726 -0.000003329 -0.000001979 44 1 -0.000000399 0.000001101 0.000005459 45 1 0.000000505 -0.000002308 -0.000001944 46 1 -0.000000315 0.000001621 -0.000000692 47 1 0.000000233 -0.000001180 -0.000001685 48 1 -0.000000554 0.000002753 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000041 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= -1.64D-11 DEPred=-2.91D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.66649135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70050 0.29950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 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0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.233141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704256 2.570932 2 9 0 -3.564825 -1.109985 1.739310 3 9 0 -6.999543 -1.094739 -1.432831 4 8 0 -0.861945 0.278070 -1.256843 5 7 0 -2.124845 2.034351 0.723237 6 7 0 1.547886 -1.024376 0.235686 7 7 0 -1.821430 2.733850 -0.390118 8 7 0 -3.503578 3.733389 0.726713 9 7 0 8.642978 0.946330 -1.673458 10 6 0 -1.552120 -0.212989 -0.137295 11 6 0 -0.886018 -1.565471 0.263603 12 6 0 -1.425666 0.802119 1.021577 13 6 0 -3.028445 -0.454669 -0.474032 14 6 0 -0.803081 -2.517104 -0.931020 15 6 0 0.477280 -1.386067 0.874185 16 6 0 -3.962272 -0.887631 0.467555 17 6 0 -3.505733 -0.250987 -1.770248 18 6 0 2.648438 -0.970079 1.060243 19 6 0 -5.297760 -1.109816 0.177551 20 6 0 -4.837578 -0.460829 -2.112661 21 6 0 -3.129661 2.640723 1.372353 22 6 0 2.400717 -1.306923 2.367883 23 6 0 -5.712825 -0.887151 -1.126586 24 6 0 3.943320 -0.567490 0.493731 25 6 0 -2.678062 3.740846 -0.344516 26 6 0 5.121896 -0.592263 1.253805 27 6 0 4.010135 -0.145487 -0.841771 28 6 0 6.330841 -0.203741 0.702293 29 6 0 5.214310 0.244680 -1.404727 30 6 0 6.383953 0.218538 -0.633796 31 6 0 7.629343 0.619704 -1.207277 32 1 0 -1.529999 -2.010448 1.028565 33 1 0 -0.367230 1.031191 1.170274 34 1 0 -1.840333 0.404096 1.947707 35 1 0 -0.145409 -2.104227 -1.697315 36 1 0 -1.793416 -2.677836 -1.364697 37 1 0 -0.405310 -3.484075 -0.612444 38 1 0 -1.056707 1.232910 -1.319130 39 1 0 -2.797712 0.074433 -2.524078 40 1 0 -5.986096 -1.444443 0.944374 41 1 0 -5.195990 -0.299729 -3.123046 42 1 0 -3.544007 2.261820 2.296351 43 1 0 3.083542 -1.339271 3.204861 44 1 0 -2.698160 4.503508 -1.110939 45 1 0 5.101939 -0.923760 2.286706 46 1 0 3.099310 -0.127504 -1.429605 47 1 0 7.236924 -0.227505 1.298194 48 1 0 5.255664 0.571111 -2.438481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433146 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601763 4.267223 6.291716 0.000000 5 N 5.064528 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329918 8.709043 3.119501 4.804421 7 N 5.922085 4.727469 6.523666 2.775371 1.349415 8 N 7.145104 4.948472 6.340050 4.780371 2.188069 9 N 9.346511 12.841568 15.776956 9.537489 11.084852 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662111 2.957581 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915733 4.091195 6.377388 2.814715 5.019897 15 C 1.747558 4.142858 7.830075 3.017309 4.300360 16 C 5.223601 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251827 9.965666 4.387431 5.650168 19 C 6.530196 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650501 21 C 5.946301 3.793658 6.066196 4.199683 1.341154 22 C 1.711045 6.001798 10.141762 5.127943 5.860861 23 C 7.489520 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630073 11.123664 5.183633 6.606427 25 C 7.063490 5.353432 6.575904 4.015151 2.087647 26 C 4.700494 8.715668 12.425771 6.547303 7.726309 27 C 4.971126 8.060536 11.066320 4.908039 6.696187 28 C 6.074674 9.991041 13.529663 7.470377 8.746893 29 C 6.288425 9.423019 12.287108 6.078145 7.848207 30 C 6.761766 10.313815 13.471493 7.272878 8.805586 31 C 8.186358 11.703999 14.730733 8.498302 10.043520 32 H 2.768741 2.335917 6.067364 3.302529 4.099691 33 H 3.269589 3.890122 7.435275 2.588982 2.072530 34 H 3.396700 2.304288 6.347598 3.352949 2.058642 35 H 4.379230 4.948870 6.933121 2.526416 5.187009 36 H 4.785425 3.902680 5.441930 3.101073 5.164690 37 H 3.825413 4.598868 7.061577 3.844151 5.932442 38 H 5.198044 4.597159 6.383430 0.976490 2.440182 39 H 6.457643 4.490856 4.495906 2.322616 3.852153 40 H 6.933475 2.570280 2.607771 5.836894 5.201939 41 H 8.350780 5.192275 2.596473 4.754000 5.447361 42 H 5.850984 3.417572 6.092128 4.873798 2.130833 43 H 2.446577 6.811842 11.101198 6.171665 6.683343 44 H 7.998411 6.355024 7.067240 4.609479 3.128838 45 H 4.431603 8.686030 12.661361 7.040529 7.963747 46 H 4.900507 7.444325 10.145067 3.985708 6.049804 47 H 6.774614 10.846711 14.521969 8.507378 9.648279 48 H 7.112147 9.903588 12.408726 6.237570 8.161461 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.956631 2.253001 0.000000 9 N 7.607158 10.693270 12.691230 0.000000 10 C 3.226065 2.969901 4.486491 10.375155 0.000000 11 C 2.493481 4.448203 5.928238 10.043063 1.560005 12 C 3.577110 2.425098 3.605136 10.424087 1.545775 13 C 4.665948 3.410364 4.382621 11.816241 1.533407 14 C 3.019352 5.376071 7.007812 10.088341 2.549511 15 C 1.297960 4.884285 6.486740 8.866182 2.552972 16 C 5.516729 4.293477 4.650956 12.916644 2.574844 17 C 5.491900 3.694712 4.702135 12.207953 2.546485 18 C 1.376248 5.983507 7.751203 6.861505 4.433054 19 C 6.846425 5.213530 5.193968 14.212605 3.864356 20 C 6.826893 4.719140 5.237659 13.560914 3.841579 21 C 6.050157 2.196917 1.323096 12.277742 3.593237 22 C 2.313746 6.462271 7.934663 7.770161 4.805989 23 C 7.388676 5.366283 5.446547 14.482742 4.329510 24 C 2.452232 6.701670 8.602798 5.392137 5.542899 25 C 6.395514 1.322852 1.352428 11.736326 4.116248 26 C 3.741235 7.872438 9.663741 4.830544 6.827993 27 C 2.827725 6.519334 8.600099 4.831874 5.607095 28 C 4.875226 8.733976 10.593271 3.508965 7.927551 29 C 4.212377 7.531735 9.628899 3.510028 6.899305 30 C 5.068370 8.585713 10.581513 2.591095 7.963289 31 C 6.462915 9.718769 11.720806 1.162525 9.281029 32 H 3.327818 4.960440 6.080936 10.933112 2.142563 33 H 2.960824 2.729207 4.163568 9.448697 2.159093 34 H 4.056054 3.300537 3.916810 11.104354 2.193421 35 H 2.787440 5.284393 7.157581 9.302807 2.826531 36 H 4.057025 5.498813 6.957188 11.052069 2.764093 37 H 3.253370 6.381020 7.967709 10.130437 3.498705 38 H 3.781097 1.923717 4.052783 9.710384 1.932044 39 H 5.263829 3.546747 4.945083 11.505353 2.707553 40 H 7.578890 6.048426 5.746322 15.052530 4.727222 41 H 7.568755 5.297089 5.826743 13.970362 4.711690 42 H 6.400999 3.226019 2.151955 12.884583 4.001865 43 H 3.357589 7.319354 8.675439 7.741401 5.824764 44 H 7.099281 2.102362 2.149127 11.899216 4.950428 45 H 4.104644 8.275055 9.908458 5.631970 7.117407 46 H 2.446321 5.786325 7.946969 5.651977 4.828371 47 H 5.842010 9.678522 11.461834 3.490787 8.905511 48 H 4.841938 7.678443 9.835791 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819907 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913840 18 C 3.671717 4.443029 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838546 5.823461 20 C 4.741486 4.802045 2.440923 4.679926 6.166444 21 C 4.894418 2.531226 3.605667 6.109148 5.428925 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068610 5.084090 2.796205 5.176928 6.524523 24 C 4.936743 5.566010 7.039518 5.325339 3.581655 25 C 5.633669 3.474309 4.212111 6.559076 6.142202 26 C 6.166252 6.698417 8.332612 6.601805 4.727229 27 C 5.216370 5.823912 7.054958 5.366523 4.118811 28 C 7.357297 7.827969 9.436258 7.675429 5.974247 29 C 6.578295 7.091330 8.324560 6.637834 5.503837 30 C 7.539263 8.004434 9.437795 7.695813 6.303773 31 C 8.913465 9.327071 10.736870 9.001203 7.714118 32 H 1.094479 2.814510 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830885 4.230411 3.119048 35 H 2.164246 4.180704 3.539684 1.090966 2.741553 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778566 3.744701 39 H 3.756996 3.870880 2.129759 3.637644 4.940326 40 H 5.146736 5.084341 3.426256 5.615279 6.464021 41 H 5.625598 5.710281 3.426299 5.386964 7.024527 42 H 5.083810 2.871087 3.914095 6.384882 5.612520 43 H 4.945662 5.448416 7.188405 5.796434 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979342 45 H 6.352981 6.869413 8.599121 6.910989 4.857615 46 H 4.562624 5.229521 6.210438 4.602980 3.710319 47 H 8.297151 8.727949 10.419702 8.651782 6.871305 48 H 7.041768 7.527652 8.575416 6.965479 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811945 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736467 4.287116 6.820684 4.493857 4.968092 22 C 6.653923 7.288710 1.372863 8.006432 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791930 1.469603 9.262378 9.160176 25 C 4.871494 4.318852 7.248294 5.537534 5.044197 26 C 9.122913 9.148626 2.509623 10.487870 10.513871 27 C 8.113223 7.573736 2.480287 9.413068 8.944083 28 C 10.318479 10.142677 3.778293 11.675645 11.520575 29 C 9.433834 8.741764 3.759709 10.716430 10.101453 30 C 10.463315 9.965835 4.270439 11.784957 11.338930 31 C 11.808585 11.183245 5.698989 13.115601 12.546370 32 H 2.737043 3.851309 4.306125 3.966281 4.817541 33 H 4.135217 4.487856 3.620973 5.466217 5.743500 34 H 2.891719 4.126244 4.777553 4.168834 5.120368 35 H 4.553594 3.838176 4.086074 5.572315 4.988959 36 H 3.356475 2.997683 5.341052 4.137348 3.839465 37 H 4.534303 4.626661 4.294582 5.495204 5.570966 38 H 4.016373 2.898825 4.923685 5.070991 4.218226 39 H 3.351364 1.084183 6.602947 3.866716 2.148680 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915398 3.400079 1.084108 42 H 3.665854 4.780470 7.093624 4.351194 5.340930 43 H 7.572339 8.327942 2.219235 8.914229 9.580806 44 H 5.757951 4.867451 7.953634 6.318823 5.497745 45 H 9.245028 9.539577 2.743360 10.613053 10.879464 46 H 7.351391 6.614974 2.666938 8.605734 7.973196 47 H 11.249343 11.172313 4.654271 12.615570 12.549182 48 H 9.774627 8.825217 4.627522 11.001995 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036202 8.844043 0.000000 24 C 7.816116 2.537485 9.796365 0.000000 25 C 2.088504 7.657093 5.589255 7.943999 0.000000 26 C 8.863094 3.026008 11.097045 1.402629 9.064756 27 C 7.977593 3.773729 9.755364 1.402182 7.751311 28 C 9.901568 4.408750 12.200891 2.424060 9.890193 29 C 9.114551 4.955437 10.989116 2.424701 8.696940 30 C 10.020003 5.215676 12.157196 2.801043 9.726790 31 C 11.247008 6.620588 13.427233 4.229612 10.804096 32 H 4.930568 4.211799 4.837614 5.685543 6.023353 33 H 3.203506 3.816095 6.126254 4.646971 3.869982 34 H 2.644977 4.592455 5.110263 6.042241 4.134002 35 H 6.390867 4.862539 5.727402 4.886712 6.512240 36 H 6.128954 5.779473 4.315672 6.388854 6.559180 37 H 6.991041 4.636392 5.931111 5.351699 7.578698 38 H 3.677385 5.656731 5.119684 5.614996 3.141402 39 H 4.677415 7.270701 3.372761 7.413552 4.267012 40 H 5.003096 8.507875 2.161972 9.978248 6.284230 41 H 5.755396 9.427338 2.144303 9.832587 5.512389 42 H 1.081213 6.934031 5.131889 8.204541 3.148262 43 H 7.602784 1.080661 9.815392 2.947048 8.461781 44 H 3.134150 8.477137 6.176378 8.508774 1.081417 45 H 9.016697 2.729469 11.340680 2.164275 9.445120 46 H 7.369811 4.037322 8.850006 2.145964 7.037014 47 H 10.756315 5.069346 13.191311 3.407429 10.805242 48 H 9.440308 5.897361 11.142502 3.408302 8.796359 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805123 6.137533 8.072389 7.516130 8.388233 33 H 5.724778 4.959256 6.827022 6.197001 7.035165 34 H 7.067310 6.504706 8.287859 7.812312 8.621918 35 H 6.224119 4.673025 7.163225 5.859143 7.011339 36 H 7.682949 6.353538 8.740546 7.592820 8.705892 37 H 6.511180 5.540298 7.606895 6.790541 7.733297 38 H 6.937318 5.272640 7.792688 6.348982 7.540693 39 H 8.799833 7.016074 9.685935 8.091626 9.375334 40 H 11.144929 10.237296 12.381635 11.568081 12.580709 41 H 11.211653 9.485818 12.145381 10.565195 11.855802 42 H 9.183167 8.526898 10.302069 9.719822 10.551073 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628716 8.166200 10.342575 8.990612 10.053526 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352680 3.259399 0.000000 34 H 9.983746 2.602144 1.779798 0.000000 35 H 8.252679 3.058808 4.254776 4.738211 0.000000 36 H 9.984335 2.498500 4.713488 4.524658 1.776397 37 H 9.041597 2.475765 4.854602 4.871503 1.774394 38 H 8.708387 4.031755 2.590985 3.460236 3.479939 39 H 10.524009 4.309884 4.524474 4.584988 3.530553 40 H 13.938095 4.492688 6.144221 4.648777 6.444180 41 H 13.000181 5.796716 6.597034 6.121139 5.549531 42 H 11.824369 4.890376 3.588092 2.544640 6.823650 43 H 6.630901 5.145047 4.654725 5.372551 5.919680 44 H 11.034062 6.955120 4.763838 5.186170 7.107920 45 H 4.580171 6.837135 5.914395 7.076247 6.693325 46 H 4.596624 5.569432 4.485403 6.007404 3.808845 47 H 2.673788 8.950448 7.708686 9.122356 8.184986 48 H 2.674430 8.045501 6.697143 8.343843 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813904 0.000000 39 H 3.150835 4.694775 2.413517 0.000000 40 H 4.942837 6.142390 6.049012 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500100 4.298667 42 H 6.392812 7.164343 4.507441 5.345854 4.639831 43 H 6.815962 5.598579 6.650133 8.331173 9.347684 44 H 7.242559 8.325091 3.665313 4.650116 7.100208 45 H 7.997215 6.729790 7.455347 9.302931 11.181122 46 H 5.517895 4.921044 4.374403 6.001126 9.482336 47 H 9.728419 8.524055 8.818589 10.742199 13.283613 48 H 7.835700 7.198998 6.444917 8.069131 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217752 0.000000 43 H 10.472521 7.597213 0.000000 44 H 5.775708 4.165362 9.283979 0.000000 45 H 11.649128 9.214141 2.256011 10.091619 0.000000 46 H 8.468140 7.982810 4.790292 7.426875 4.295988 47 H 13.195830 11.109524 4.703401 11.264648 2.453586 48 H 10.510189 10.134660 6.341528 8.971590 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333470228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2253 2124. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000624 -0.000002746 -0.000001890 2 9 0.000000409 -0.000001995 -0.000000347 3 9 -0.000000310 0.000001265 0.000000385 4 8 -0.000000257 0.000001283 0.000000560 5 7 -0.000000023 -0.000000909 0.000002877 6 7 0.000000113 -0.000000194 -0.000001363 7 7 -0.000000105 0.000000302 0.000003318 8 7 0.000000100 -0.000001010 0.000004833 9 7 -0.000000418 0.000002050 -0.000000698 10 6 -0.000000067 0.000000047 0.000000192 11 6 0.000000077 -0.000000313 -0.000001413 12 6 0.000000189 -0.000001175 0.000001227 13 6 -0.000000145 0.000000365 0.000000273 14 6 -0.000000111 0.000000940 -0.000002431 15 6 0.000000267 -0.000000939 -0.000001438 16 6 0.000000132 -0.000000631 -0.000000114 17 6 -0.000000295 0.000001740 0.000000654 18 6 0.000000176 -0.000001080 -0.000001489 19 6 0.000000159 -0.000000387 0.000000094 20 6 -0.000000431 0.000002074 0.000000574 21 6 0.000000233 -0.000001533 0.000003490 22 6 0.000000537 -0.000002480 -0.000001783 23 6 -0.000000207 0.000000981 0.000000372 24 6 0.000000119 -0.000000423 -0.000001339 25 6 -0.000000321 0.000000378 0.000004680 26 6 0.000000337 -0.000001184 -0.000001575 27 6 -0.000000186 0.000001023 -0.000000966 28 6 0.000000146 -0.000000550 -0.000001454 29 6 -0.000000301 0.000001652 -0.000000742 30 6 -0.000000148 0.000000871 -0.000001008 31 6 -0.000000186 0.000001553 -0.000000892 32 1 0.000000291 -0.000001176 -0.000001729 33 1 0.000000233 -0.000001278 0.000001273 34 1 0.000000405 -0.000002157 0.000000896 35 1 -0.000000284 0.000001784 -0.000002116 36 1 -0.000000190 0.000001374 -0.000002388 37 1 -0.000000008 0.000000614 -0.000003535 38 1 -0.000000321 0.000001351 0.000001645 39 1 -0.000000536 0.000002574 0.000000743 40 1 0.000000239 -0.000001232 -0.000000197 41 1 -0.000000652 0.000003135 0.000000849 42 1 0.000000432 -0.000002580 0.000003219 43 1 0.000000723 -0.000003339 -0.000001988 44 1 -0.000000375 0.000001050 0.000005468 45 1 0.000000501 -0.000002282 -0.000001961 46 1 -0.000000304 0.000001592 -0.000000691 47 1 0.000000277 -0.000001150 -0.000001663 48 1 -0.000000537 0.000002749 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 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= -4.05D-11 DEPred=-4.23D-12 R= 9.56D+00 Trust test= 9.56D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.78412651D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.423509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704295 2.570917 2 9 0 -3.564818 -1.109978 1.739313 3 9 0 -6.999554 -1.094720 -1.432809 4 8 0 -0.861948 0.278060 -1.256856 5 7 0 -2.124829 2.034347 0.723232 6 7 0 1.547882 -1.024380 0.235680 7 7 0 -1.821421 2.733844 -0.390127 8 7 0 -3.503551 3.733394 0.726721 9 7 0 8.642970 0.946365 -1.673439 10 6 0 -1.552119 -0.212996 -0.137304 11 6 0 -0.886021 -1.565480 0.263592 12 6 0 -1.425653 0.802113 1.021568 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803087 -2.517112 -0.931033 15 6 0 0.477277 -1.386082 0.874175 16 6 0 -3.962272 -0.887624 0.467560 17 6 0 -3.505741 -0.250987 -1.770247 18 6 0 2.648434 -0.970091 1.060239 19 6 0 -5.297761 -1.109802 0.177564 20 6 0 -4.837589 -0.460823 -2.112653 21 6 0 -3.129634 2.640727 1.372358 22 6 0 2.400714 -1.306955 2.367874 23 6 0 -5.712833 -0.887137 -1.126571 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678047 3.740844 -0.344517 26 6 0 5.121884 -0.592226 1.253820 27 6 0 4.010137 -0.145516 -0.841778 28 6 0 6.330828 -0.203695 0.702313 29 6 0 5.214311 0.244660 -1.404730 30 6 0 6.383946 0.218555 -0.633786 31 6 0 7.629336 0.619730 -1.207262 32 1 0 -1.530004 -2.010456 1.028553 33 1 0 -0.367216 1.031179 1.170258 34 1 0 -1.840317 0.404091 1.947700 35 1 0 -0.145409 -2.104238 -1.697325 36 1 0 -1.793421 -2.677835 -1.364714 37 1 0 -0.405325 -3.484086 -0.612457 38 1 0 -1.056709 1.232901 -1.319144 39 1 0 -2.797721 0.074427 -2.524081 40 1 0 -5.986096 -1.444424 0.944391 41 1 0 -5.196006 -0.299723 -3.123035 42 1 0 -3.543972 2.261828 2.296361 43 1 0 3.083539 -1.339317 3.204851 44 1 0 -2.698148 4.503505 -1.110941 45 1 0 5.101922 -0.923696 2.286729 46 1 0 3.099318 -0.127561 -1.429621 47 1 0 7.236904 -0.227429 1.298224 48 1 0 5.255671 0.571068 -2.438491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064540 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922101 4.727464 6.523661 2.775371 1.349415 8 N 7.145115 4.948469 6.340054 4.780374 2.188069 9 N 9.346511 12.841554 15.776960 9.537486 11.084820 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662122 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906057 14 C 3.915726 4.091202 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223597 1.350839 3.588784 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251817 9.965665 4.387435 5.650156 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650503 21 C 5.946310 3.793657 6.066202 4.199686 1.341154 22 C 1.711045 6.001788 10.141759 5.127953 5.860861 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183635 6.606407 25 C 7.063505 5.353427 6.575902 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547299 7.726271 27 C 4.971127 8.060531 11.066327 4.908046 6.696183 28 C 6.074675 9.991022 13.529662 7.470372 8.746852 29 C 6.288426 9.423012 12.287116 6.078150 7.848196 30 C 6.761767 10.313802 13.471496 7.272877 8.805558 31 C 8.186358 11.703986 14.730738 8.498300 10.043490 32 H 2.768739 2.335917 6.067359 3.302529 4.099691 33 H 3.269607 3.890120 7.435274 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948878 6.933137 2.526417 5.187011 36 H 4.785420 3.902692 5.441939 3.101063 5.164689 37 H 3.825402 4.598871 7.061579 3.844151 5.932442 38 H 5.198060 4.597157 6.383427 0.976490 2.440184 39 H 6.457647 4.490856 4.495907 2.322616 3.852157 40 H 6.933467 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417574 6.092140 4.873801 2.130833 43 H 2.446576 6.811832 11.101193 6.171677 6.683348 44 H 7.998427 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686008 12.661355 7.040522 7.963697 46 H 4.900507 7.444326 10.145078 3.985724 6.049821 47 H 6.774614 10.846689 14.521965 8.507370 9.648228 48 H 7.112147 9.903585 12.408738 6.237577 8.161462 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693243 12.691189 0.000000 10 C 3.226060 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424061 1.545775 13 C 4.665946 3.410361 4.382625 11.816237 1.533408 14 C 3.019358 5.376069 7.007816 10.088351 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293472 4.650957 12.916637 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983502 7.751189 6.861505 4.433051 19 C 6.846423 5.213524 5.193969 14.212601 3.864355 20 C 6.826895 4.719138 5.237667 13.560920 3.841580 21 C 6.050141 2.196917 1.323096 12.277701 3.593239 22 C 2.313746 6.462279 7.934662 7.770162 4.805991 23 C 7.388677 5.366278 5.446552 14.482744 4.329510 24 C 2.452232 6.701657 8.602774 5.392137 5.542894 25 C 6.395504 1.322853 1.352428 11.736293 4.116249 26 C 3.741237 7.872406 9.663692 4.830544 6.827983 27 C 2.827723 6.519338 8.600095 4.831874 5.607096 28 C 4.875227 8.733941 10.593219 3.508965 7.927540 29 C 4.212376 7.531732 9.628888 3.510028 6.899304 30 C 5.068370 8.585691 10.581478 2.591095 7.963282 31 C 6.462915 9.718744 11.720767 1.162525 9.281021 32 H 3.327818 4.960439 6.080937 10.933113 2.142562 33 H 2.960804 2.729209 4.163567 9.448664 2.159093 34 H 4.056036 3.300537 3.916810 11.104324 2.193421 35 H 2.787443 5.284394 7.157588 9.302814 2.826534 36 H 4.057029 5.498806 6.957191 11.052077 2.764090 37 H 3.253384 6.381019 7.967711 10.130460 3.498705 38 H 3.781096 1.923717 4.052785 9.710375 1.932044 39 H 5.263832 3.546748 4.945093 11.505359 2.707553 40 H 7.578887 6.048420 5.746321 15.052524 4.727223 41 H 7.568759 5.297088 5.826753 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884538 4.001869 43 H 3.357589 7.319367 8.675442 7.741403 5.824768 44 H 7.099273 2.102362 2.149127 11.899185 4.950427 45 H 4.104648 8.275012 9.908395 5.631970 7.117393 46 H 2.446317 5.786351 7.946991 5.651977 4.828379 47 H 5.842012 9.678477 11.461768 3.490787 8.905497 48 H 4.841936 7.678452 9.835794 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396232 3.625457 4.913842 18 C 3.671717 4.443016 5.903104 4.274509 2.218466 19 C 4.436045 4.400111 2.450217 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166255 6.698385 8.332604 6.601821 4.727231 27 C 5.216369 5.823905 7.054961 5.366521 4.118810 28 C 7.357299 7.827936 9.436250 7.675445 5.974248 29 C 6.578294 7.091319 8.324562 6.637834 5.503837 30 C 7.539264 8.004410 9.437792 7.695822 6.303773 31 C 8.913465 9.327046 10.736867 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539694 1.090966 2.741550 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352986 6.869373 8.599110 6.911012 4.857618 46 H 4.562620 5.229530 6.210447 4.602966 3.710317 47 H 8.297154 8.727909 10.419692 8.651802 6.871307 48 H 7.041766 7.527648 8.575421 6.965474 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391076 8.146602 2.424464 0.000000 21 C 3.736470 4.287125 6.820667 4.493861 4.968101 22 C 6.653917 7.288712 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791933 1.469604 9.262374 9.160180 25 C 4.871491 4.318854 7.248286 5.537531 5.044198 26 C 9.122902 9.148625 2.509623 10.487860 10.513871 27 C 8.113223 7.573744 2.480287 9.413069 8.944092 28 C 10.318467 10.142676 3.778293 11.675636 11.520576 29 C 9.433833 8.741772 3.759709 10.716431 10.101463 30 C 10.463308 9.965838 4.270439 11.784953 11.338935 31 C 11.808578 11.183248 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620957 5.466216 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553605 3.838188 4.086075 5.572328 4.988974 36 H 3.356486 2.997680 5.341054 4.137360 3.839467 37 H 4.534305 4.626660 4.294592 5.495206 5.570967 38 H 4.016371 2.898823 4.923689 5.070988 4.218224 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665861 4.780482 7.093602 4.351203 5.340944 43 H 7.572334 8.327945 2.219236 8.914221 9.580807 44 H 5.757947 4.867452 7.953629 6.318818 5.497744 45 H 9.245014 9.539573 2.743362 10.613040 10.879461 46 H 7.351397 6.614987 2.666938 8.605741 7.973210 47 H 11.249329 11.172309 4.654271 12.615558 12.549180 48 H 9.774629 8.825229 4.627522 11.002000 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036209 8.844040 0.000000 24 C 7.816090 2.537485 9.796365 0.000000 25 C 2.088503 7.657099 5.589253 7.943983 0.000000 26 C 8.863045 3.026007 11.097041 1.402629 9.064717 27 C 7.977586 3.773731 9.755370 1.402182 7.751314 28 C 9.901517 4.408749 12.200888 2.424060 9.890151 29 C 9.114536 4.955439 10.989123 2.424701 8.696935 30 C 10.019967 5.215676 12.157198 2.801043 9.726763 31 C 11.246969 6.620589 13.427235 4.229613 10.804066 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816097 6.126254 4.646947 3.869983 34 H 2.644976 4.592447 5.110264 6.042218 4.134002 35 H 6.390872 4.862535 5.727417 4.886716 6.512245 36 H 6.128959 5.779472 4.315680 6.388859 6.559178 37 H 6.991043 4.636391 5.931113 5.351715 7.578699 38 H 3.677388 5.656743 5.119682 5.614995 3.141404 39 H 4.677425 7.270706 3.372761 7.413558 4.267017 40 H 5.003099 8.507866 2.161972 9.978242 6.284225 41 H 5.755407 9.427341 2.144303 9.832594 5.512392 42 H 1.081213 6.934019 5.131901 8.204511 3.148261 43 H 7.602782 1.080661 9.815388 2.947048 8.461792 44 H 3.134150 8.477145 6.176374 8.508761 1.081417 45 H 9.016634 2.729468 11.340673 2.164275 9.445068 46 H 7.369827 4.037324 8.850017 2.145964 7.037042 47 H 10.756251 5.069345 13.191305 3.407429 10.805186 48 H 9.440307 5.897363 11.142512 3.408302 8.796368 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724739 4.959245 6.826982 6.196985 7.035135 34 H 7.067273 6.504695 8.287823 7.812297 8.621891 35 H 6.224131 4.673020 7.163237 5.859141 7.011346 36 H 7.682964 6.353534 8.740560 7.592818 8.705899 37 H 6.511212 5.540301 7.606927 6.790548 7.733318 38 H 6.937307 5.272649 7.792676 6.348987 7.540687 39 H 8.799836 7.016085 9.685938 8.091637 9.375341 40 H 11.144918 10.237296 12.381625 11.568081 12.580703 41 H 11.211657 9.485830 12.145386 10.565208 11.855811 42 H 9.183113 8.526886 10.302013 9.719803 10.551032 43 H 2.918821 4.319600 4.254082 5.319530 5.296677 44 H 9.628679 8.166207 10.342535 8.990611 10.053502 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352648 3.259402 0.000000 34 H 9.983717 2.602145 1.779798 0.000000 35 H 8.252686 3.058808 4.254770 4.738210 0.000000 36 H 9.984342 2.498502 4.713484 4.524660 1.776397 37 H 9.041619 2.475763 4.854600 4.871501 1.774394 38 H 8.708379 4.031755 2.590987 3.460237 3.479940 39 H 10.524015 4.309878 4.524475 4.584989 3.530562 40 H 13.938089 4.492686 6.144220 4.648776 6.444194 41 H 13.000191 5.796711 6.597035 6.121140 5.549545 42 H 11.824326 4.890380 3.588089 2.544640 6.823657 43 H 6.630903 5.145045 4.654732 5.372547 5.919674 44 H 11.034034 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837141 5.914348 7.076202 6.693343 46 H 4.596624 5.569429 4.485410 6.007407 3.808828 47 H 2.673788 8.950452 7.708639 9.122312 8.185003 48 H 2.674431 8.045498 6.697135 8.343835 6.072747 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813904 0.000000 39 H 3.150825 4.694772 2.413516 0.000000 40 H 4.942852 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276448 4.768306 2.500100 4.298667 42 H 6.392822 7.164346 4.507444 5.345865 4.639839 43 H 6.815959 5.598575 6.650149 8.331180 9.347674 44 H 7.242553 8.325091 3.665314 4.650119 7.100201 45 H 7.997237 6.729832 7.455331 9.302930 11.181108 46 H 5.517880 4.921030 4.374427 6.001142 9.482342 47 H 9.728438 8.524094 8.818571 10.742199 13.283599 48 H 7.835692 7.198996 6.444928 8.069145 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597204 0.000000 44 H 5.775709 4.165362 9.283994 0.000000 45 H 11.649129 9.214073 2.256004 10.091569 0.000000 46 H 8.468157 7.982821 4.790296 7.426906 4.295989 47 H 13.195833 11.109454 4.703399 11.264594 2.453586 48 H 10.510205 10.134654 6.341532 8.971604 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335789138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000638 -0.000002612 -0.000001778 2 9 0.000000423 -0.000002030 -0.000000195 3 9 -0.000000288 0.000001274 0.000000366 4 8 -0.000000357 0.000001352 0.000000639 5 7 0.000000125 -0.000000684 0.000002509 6 7 -0.000000062 -0.000000207 -0.000001199 7 7 -0.000000419 0.000000408 0.000003650 8 7 -0.000000016 -0.000000753 0.000004871 9 7 -0.000000464 0.000002007 -0.000000672 10 6 -0.000000043 0.000000117 0.000000240 11 6 0.000000198 -0.000000329 -0.000001459 12 6 0.000000220 -0.000001190 0.000001210 13 6 0.000000023 0.000000357 0.000000390 14 6 -0.000000146 0.000001055 -0.000002339 15 6 0.000000210 -0.000001014 -0.000001710 16 6 0.000000256 -0.000000589 -0.000000214 17 6 -0.000000414 0.000001767 0.000000488 18 6 0.000000585 -0.000001007 -0.000001428 19 6 -0.000000228 -0.000000407 -0.000000208 20 6 -0.000000398 0.000002065 0.000000610 21 6 0.000000244 -0.000001882 0.000003647 22 6 0.000000461 -0.000002524 -0.000001931 23 6 -0.000000091 0.000000941 0.000000572 24 6 0.000000046 -0.000000432 -0.000001404 25 6 0.000000108 0.000000095 0.000004291 26 6 0.000000117 -0.000001177 -0.000001716 27 6 -0.000000188 0.000000940 -0.000000625 28 6 0.000000132 -0.000000579 -0.000001461 29 6 -0.000000418 0.000001666 -0.000000804 30 6 -0.000000240 0.000000793 -0.000000871 31 6 0.000000079 0.000001684 -0.000001037 32 1 0.000000266 -0.000001225 -0.000001719 33 1 0.000000190 -0.000001281 0.000001274 34 1 0.000000405 -0.000002167 0.000000938 35 1 -0.000000289 0.000001764 -0.000002132 36 1 -0.000000216 0.000001342 -0.000002411 37 1 0.000000027 0.000000591 -0.000003565 38 1 -0.000000269 0.000001274 0.000001655 39 1 -0.000000565 0.000002582 0.000000748 40 1 0.000000308 -0.000001226 -0.000000167 41 1 -0.000000619 0.000003134 0.000000898 42 1 0.000000351 -0.000002634 0.000003319 43 1 0.000000707 -0.000003338 -0.000001985 44 1 -0.000000439 0.000001142 0.000005476 45 1 0.000000535 -0.000002308 -0.000001952 46 1 -0.000000300 0.000001640 -0.000000724 47 1 0.000000316 -0.000001179 -0.000001672 48 1 -0.000000502 0.000002784 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005476 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000061 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= 3.32D-11 DEPred=-5.42D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.38720156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62027 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89528 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13382 D5 -2.80664 -0.00000 0.00000 0.00001 0.00001 -2.80663 D6 -0.72663 0.00000 0.00000 0.00001 0.00001 -0.72662 D7 1.39527 0.00000 0.00000 0.00001 0.00001 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00001 -0.00001 2.10650 D14 -2.09125 -0.00000 0.00000 -0.00001 -0.00001 -2.09127 D15 -0.03081 -0.00000 0.00000 -0.00001 -0.00001 -0.03082 D16 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00001 0.00001 -0.00683 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 -0.00001 -0.00001 -0.91897 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24782 D32 -2.98658 0.00000 0.00000 -0.00001 -0.00001 -2.98659 D33 -2.98953 -0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22603 0.00000 0.00000 -0.00001 -0.00001 1.22602 D36 1.17757 -0.00000 0.00000 -0.00001 -0.00001 1.17756 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 -0.00000 0.00000 -0.00001 -0.00001 -0.89006 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06331 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98215 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12605 0.00000 0.00000 -0.00001 -0.00001 1.12603 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00002 -0.00002 -3.06563 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 -0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 -0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92545 0.00000 0.00000 -0.00003 -0.00003 1.92542 D64 -1.24354 0.00000 0.00000 -0.00003 -0.00003 -1.24357 D65 -2.17935 -0.00000 0.00000 -0.00003 -0.00003 -2.17938 D66 0.93484 -0.00000 0.00000 -0.00003 -0.00003 0.93481 D67 -0.11274 -0.00000 0.00000 -0.00003 -0.00003 -0.11277 D68 3.00146 -0.00000 0.00000 -0.00003 -0.00003 3.00143 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13615 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D89 -3.05333 0.00000 0.00000 0.00008 0.00008 -3.05325 D90 0.08877 0.00000 0.00000 0.00008 0.00008 0.08885 D91 0.09216 0.00000 0.00000 0.00008 0.00008 0.09225 D92 -3.04892 0.00000 0.00000 0.00008 0.00008 -3.04884 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13078 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.274538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704217 2.570946 2 9 0 -3.564831 -1.109992 1.739308 3 9 0 -6.999535 -1.094758 -1.432849 4 8 0 -0.861944 0.278078 -1.256831 5 7 0 -2.124860 2.034354 0.723239 6 7 0 1.547889 -1.024372 0.235691 7 7 0 -1.821437 2.733856 -0.390112 8 7 0 -3.503599 3.733386 0.726704 9 7 0 8.642986 0.946299 -1.673474 10 6 0 -1.552121 -0.212985 -0.137287 11 6 0 -0.886015 -1.565463 0.263612 12 6 0 -1.425677 0.802125 1.021585 13 6 0 -3.028444 -0.454670 -0.474031 14 6 0 -0.803075 -2.517097 -0.931010 15 6 0 0.477282 -1.386053 0.874194 16 6 0 -3.962273 -0.887638 0.467551 17 6 0 -3.505728 -0.250988 -1.770249 18 6 0 2.648442 -0.970067 1.060247 19 6 0 -5.297759 -1.109829 0.177541 20 6 0 -4.837569 -0.460837 -2.112668 21 6 0 -3.129684 2.640721 1.372346 22 6 0 2.400719 -1.306893 2.367891 23 6 0 -5.712819 -0.887164 -1.126597 24 6 0 3.943324 -0.567489 0.493730 25 6 0 -2.678075 3.740847 -0.344517 26 6 0 5.121908 -0.592300 1.253791 27 6 0 4.010132 -0.145458 -0.841762 28 6 0 6.330854 -0.203786 0.702276 29 6 0 5.214308 0.244701 -1.404723 30 6 0 6.383959 0.218523 -0.633805 31 6 0 7.629351 0.619680 -1.207290 32 1 0 -1.529994 -2.010443 1.028575 33 1 0 -0.367244 1.031202 1.170287 34 1 0 -1.840347 0.404101 1.947713 35 1 0 -0.145411 -2.104215 -1.697309 36 1 0 -1.793410 -2.677840 -1.364682 37 1 0 -0.405292 -3.484063 -0.612435 38 1 0 -1.056705 1.232918 -1.319117 39 1 0 -2.797705 0.074437 -2.524075 40 1 0 -5.986096 -1.444461 0.944361 41 1 0 -5.195978 -0.299736 -3.123053 42 1 0 -3.544038 2.261814 2.296340 43 1 0 3.083543 -1.339226 3.204871 44 1 0 -2.698169 4.503511 -1.110939 45 1 0 5.101956 -0.923824 2.286683 46 1 0 3.099301 -0.127446 -1.429587 47 1 0 7.236942 -0.227581 1.298166 48 1 0 5.255657 0.571155 -2.438470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433149 0.000000 3 F 8.742981 4.675468 0.000000 4 O 4.601752 4.267222 6.291716 0.000000 5 N 5.064514 3.604556 6.180818 2.932600 0.000000 6 N 2.560083 5.329925 8.709043 3.119501 4.804434 7 N 5.922067 4.727475 6.523671 2.775370 1.349414 8 N 7.145091 4.948477 6.340048 4.780368 2.188069 9 N 9.346511 12.841581 15.776954 9.537495 11.084882 10 C 3.853946 2.894344 5.668361 1.403876 2.473674 11 C 2.831240 3.092117 6.361971 2.389764 3.834668 12 C 3.662098 2.957583 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915741 4.091191 6.377383 2.814716 5.019897 15 C 1.747559 4.142862 7.830076 3.017304 4.300362 16 C 5.223602 1.350839 3.588785 3.734225 3.461142 17 C 6.249761 3.613637 3.610052 2.744650 3.653364 18 C 2.535651 6.251836 9.965667 4.387428 5.650179 19 C 6.530199 2.332842 2.342995 4.864172 4.500107 20 C 7.395311 4.108404 2.353318 4.133286 4.650499 21 C 5.946291 3.793660 6.066190 4.199679 1.341154 22 C 1.711045 6.001806 10.141765 5.127935 5.860860 23 C 7.489522 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630083 11.123664 5.183633 6.606446 25 C 7.063473 5.353439 6.575908 4.015149 2.087647 26 C 4.700494 8.715684 12.425774 6.547309 7.726347 27 C 4.971125 8.060540 11.066315 4.908033 6.696188 28 C 6.074675 9.991057 13.529666 7.470383 8.746931 29 C 6.288424 9.423025 12.287103 6.078142 7.848214 30 C 6.761766 10.313827 13.471491 7.272882 8.805612 31 C 8.186358 11.704012 14.730732 8.498307 10.043549 32 H 2.768744 2.335918 6.067368 3.302529 4.099692 33 H 3.269570 3.890123 7.435275 2.588982 2.072530 34 H 3.396692 2.304290 6.347598 3.352948 2.058642 35 H 4.379241 4.948863 6.933106 2.526412 5.187005 36 H 4.785430 3.902670 5.441923 3.101082 5.164692 37 H 3.825425 4.598869 7.061579 3.844149 5.932442 38 H 5.198027 4.597161 6.383435 0.976489 2.440179 39 H 6.457639 4.490856 4.495906 2.322617 3.852148 40 H 6.933479 2.570279 2.607773 5.836893 5.201941 41 H 8.350779 5.192274 2.596473 4.753999 5.447358 42 H 5.850978 3.417571 6.092116 4.873793 2.130833 43 H 2.446577 6.811850 11.101201 6.171655 6.683338 44 H 7.998393 6.355031 7.067248 4.609478 3.128838 45 H 4.431603 8.686050 12.661367 7.040537 7.963796 46 H 4.900506 7.444323 10.145058 3.985694 6.049785 47 H 6.774614 10.846730 14.521974 8.507388 9.648328 48 H 7.112146 9.903590 12.408717 6.237564 8.161457 6 7 8 9 10 6 N 0.000000 7 N 5.086085 0.000000 8 N 6.956643 2.253000 0.000000 9 N 7.607158 10.693294 12.691267 0.000000 10 C 3.226070 2.969903 4.486489 10.375164 0.000000 11 C 2.493481 4.448204 5.928238 10.043063 1.560005 12 C 3.577124 2.425098 3.605136 10.424112 1.545775 13 C 4.665950 3.410368 4.382619 11.816246 1.533407 14 C 3.019346 5.376071 7.007809 10.088331 2.549510 15 C 1.297959 4.884284 6.486742 8.866183 2.552971 16 C 5.516733 4.293482 4.650958 12.916651 2.574843 17 C 5.491899 3.694713 4.702129 12.207953 2.546485 18 C 1.376248 5.983511 7.751215 6.861505 4.433057 19 C 6.846428 5.213536 5.193970 14.212610 3.864356 20 C 6.826891 4.719143 5.237653 13.560911 3.841579 21 C 6.050172 2.196917 1.323096 12.277779 3.593234 22 C 2.313746 6.462262 7.934663 7.770161 4.805986 23 C 7.388676 5.366288 5.446546 14.482742 4.329510 24 C 2.452231 6.701681 8.602818 5.392138 5.542904 25 C 6.395523 1.322852 1.352429 11.736356 4.116248 26 C 3.741233 7.872469 9.663785 4.830545 6.828004 27 C 2.827726 6.519328 8.600098 4.831875 5.607094 28 C 4.875225 8.734008 10.593318 3.508966 7.927563 29 C 4.212378 7.531735 9.628905 3.510029 6.899307 30 C 5.068371 8.585733 10.581543 2.591096 7.963297 31 C 6.462916 9.718792 11.720839 1.162525 9.281038 32 H 3.327817 4.960442 6.080938 10.933111 2.142564 33 H 2.960842 2.729204 4.163567 9.448726 2.159094 34 H 4.056070 3.300537 3.916811 11.104380 2.193421 35 H 2.787438 5.284388 7.157573 9.302802 2.826527 36 H 4.057022 5.498820 6.957188 11.052063 2.764097 37 H 3.253355 6.381020 7.967709 10.130412 3.498706 38 H 3.781097 1.923715 4.052779 9.710393 1.932044 39 H 5.263827 3.546746 4.945075 11.505350 2.707554 40 H 7.578893 6.048432 5.746326 15.052536 4.727222 41 H 7.568751 5.297091 5.826736 13.970355 4.711689 42 H 6.401016 3.226019 2.151956 12.884625 4.001862 43 H 3.357589 7.319340 8.675434 7.741401 5.824760 44 H 7.099289 2.102362 2.149127 11.899244 4.950429 45 H 4.104641 8.275097 9.908518 5.631972 7.117420 46 H 2.446325 5.786296 7.946944 5.651978 4.828363 47 H 5.842008 9.678565 11.461896 3.490787 8.905525 48 H 4.841940 7.678431 9.835782 3.492843 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068339 0.000000 15 C 1.504519 2.903636 3.869793 2.485424 0.000000 16 C 3.156644 3.097834 1.395018 3.819901 4.485914 17 C 3.567538 3.637306 1.396233 3.625452 4.913839 18 C 3.671717 4.443040 5.903107 4.274502 2.218467 19 C 4.436045 4.400113 2.450218 4.838540 5.823463 20 C 4.741486 4.802044 2.440922 4.679922 6.166442 21 C 4.894418 2.531227 3.605662 6.109145 5.428929 22 C 3.911198 4.571849 6.186972 4.755170 2.436598 23 C 5.068610 5.084090 2.796205 5.176923 6.524523 24 C 4.936742 5.566027 7.039520 5.325332 3.581654 25 C 5.633670 3.474309 4.212113 6.559075 6.142201 26 C 6.166250 6.698448 8.332619 6.601789 4.727228 27 C 5.216371 5.823916 7.054955 5.366525 4.118811 28 C 7.357295 7.828000 9.436265 7.675413 5.974246 29 C 6.578296 7.091339 8.324558 6.637833 5.503838 30 C 7.539263 8.004456 9.437799 7.695804 6.303773 31 C 8.913465 9.327095 10.736875 9.001194 7.714118 32 H 1.094479 2.814511 2.631275 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146785 2.577599 34 H 2.761545 1.089995 2.830885 4.230412 3.119055 35 H 2.164246 4.180703 3.539673 1.090966 2.741556 36 H 2.170735 4.235523 2.694634 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718575 38 H 3.219488 2.408445 2.729447 3.778567 3.744694 39 H 3.756998 3.870878 2.129760 3.637644 4.940324 40 H 5.146735 5.084342 3.426255 5.615272 6.464023 41 H 5.625598 5.710280 3.426299 5.386961 7.024525 42 H 5.083809 2.871087 3.914087 6.384877 5.612526 43 H 4.945663 5.448412 7.188404 5.796438 3.496691 44 H 6.481183 4.457258 5.009819 7.274111 6.979341 45 H 6.352977 6.869452 8.599131 6.910966 4.857612 46 H 4.562627 5.229510 6.210429 4.602993 3.710321 47 H 8.297148 8.727988 10.419713 8.651762 6.871304 48 H 7.041770 7.527652 8.575411 6.965484 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637743 6.811944 0.000000 19 C 1.384556 2.782601 7.996299 0.000000 20 C 2.757867 1.391075 8.146598 2.424464 0.000000 21 C 3.736466 4.287108 6.820699 4.493855 4.968083 22 C 6.653927 7.288707 1.372862 8.006437 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912121 7.791928 1.469603 9.262382 9.160174 25 C 4.871499 4.318851 7.248300 5.537541 5.044197 26 C 9.122924 9.148628 2.509622 10.487878 10.513872 27 C 8.113222 7.573729 2.480287 9.413066 8.944075 28 C 10.318489 10.142679 3.778292 11.675654 11.520576 29 C 9.433835 8.741758 3.759709 10.716429 10.101446 30 C 10.463321 9.965834 4.270439 11.784962 11.338927 31 C 11.808592 11.183244 5.698989 13.115606 12.546367 32 H 2.737045 3.851314 4.306125 3.966284 4.817545 33 H 4.135218 4.487855 3.620987 5.466218 5.743499 34 H 2.891719 4.126242 4.777569 4.168835 5.120366 35 H 4.553583 3.838163 4.086076 5.572302 4.988944 36 H 3.356466 2.997687 5.341050 4.137338 3.839465 37 H 4.534304 4.626663 4.294570 5.495205 5.570968 38 H 4.016376 2.898829 4.923680 5.070995 4.218230 39 H 3.351364 1.084183 6.602944 3.866716 2.148679 40 H 2.152500 3.865968 8.648336 1.083420 3.410580 41 H 3.841887 2.165503 8.915395 3.400079 1.084108 42 H 3.665847 4.780458 7.093644 4.351186 5.340917 43 H 7.572343 8.327939 2.219235 8.914234 9.580804 44 H 5.757958 4.867453 7.953637 6.318832 5.497749 45 H 9.245042 9.539582 2.743359 10.613065 10.879468 46 H 7.351385 6.614962 2.666938 8.605728 7.973184 47 H 11.249357 11.172317 4.654270 12.615581 12.549184 48 H 9.774624 8.825208 4.627522 11.001991 10.151077 21 22 23 24 25 21 C 0.000000 22 C 6.867323 0.000000 23 C 5.036196 8.844045 0.000000 24 C 7.816139 2.537485 9.796365 0.000000 25 C 2.088505 7.657087 5.589259 7.944013 0.000000 26 C 8.863140 3.026009 11.097049 1.402628 9.064793 27 C 7.977597 3.773727 9.755359 1.402182 7.751305 28 C 9.901616 4.408750 12.200895 2.424060 9.890233 29 C 9.114561 4.955436 10.989112 2.424701 8.696940 30 C 10.020034 5.215675 12.157196 2.801044 9.726814 31 C 11.247043 6.620589 13.427233 4.229613 10.804123 32 H 4.930569 4.211800 4.837618 5.685543 6.023355 33 H 3.203507 3.816092 6.126254 4.646992 3.869981 34 H 2.644977 4.592461 5.110263 6.042261 4.134003 35 H 6.390859 4.862546 5.727387 4.886710 6.512233 36 H 6.128951 5.779474 4.315666 6.388850 6.559185 37 H 6.991041 4.636391 5.931112 5.351679 7.578698 38 H 3.677381 5.656717 5.119689 5.614995 3.141400 39 H 4.677406 7.270696 3.372761 7.413548 4.267007 40 H 5.003095 8.507880 2.161973 9.978253 6.284237 41 H 5.755386 9.427335 2.144303 9.832582 5.512387 42 H 1.081213 6.934041 5.131878 8.204569 3.148263 43 H 7.602784 1.080661 9.815394 2.947047 8.461770 44 H 3.134151 8.477129 6.176386 8.508786 1.081417 45 H 9.016756 2.729472 11.340687 2.164274 9.445171 46 H 7.369792 4.037320 8.849997 2.145964 7.036984 47 H 10.756375 5.069347 13.191317 3.407429 10.805295 48 H 9.440306 5.897359 11.142494 3.408302 8.796345 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805120 6.137534 8.072386 7.516131 8.388233 33 H 5.724815 4.959263 6.827059 6.197013 7.035192 34 H 7.067343 6.504714 8.287893 7.812323 8.621942 35 H 6.224108 4.673032 7.163214 5.859146 7.011335 36 H 7.682935 6.353542 8.740533 7.592823 8.705886 37 H 6.511147 5.540293 7.606862 6.790531 7.733274 38 H 6.937328 5.272629 7.792700 6.348976 7.540698 39 H 8.799834 7.016065 9.685935 8.091618 9.375331 40 H 11.144939 10.237295 12.381645 11.568081 12.580714 41 H 11.211651 9.485808 12.145378 10.565184 11.855795 42 H 9.183218 8.526906 10.302122 9.719837 10.551109 43 H 2.918826 4.319594 4.254085 5.319525 5.296674 44 H 9.628750 8.166190 10.342613 8.990609 10.053547 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352709 3.259398 0.000000 34 H 9.983772 2.602145 1.779798 0.000000 35 H 8.252675 3.058808 4.254780 4.738211 0.000000 36 H 9.984329 2.498497 4.713492 4.524658 1.776397 37 H 9.041573 2.475768 4.854603 4.871506 1.774393 38 H 8.708394 4.031755 2.590980 3.460233 3.479934 39 H 10.524006 4.309888 4.524473 4.584987 3.530542 40 H 13.938101 4.492690 6.144221 4.648777 6.444167 41 H 13.000174 5.796721 6.597033 6.121137 5.549515 42 H 11.824408 4.890376 3.588094 2.544641 6.823643 43 H 6.630901 5.145048 4.654717 5.372554 5.919689 44 H 11.034087 6.955123 4.763836 5.186171 7.107914 45 H 4.580173 6.837130 5.914441 7.076289 6.693308 46 H 4.596625 5.569436 4.485392 6.007398 3.808864 47 H 2.673789 8.950444 7.708731 9.122397 8.184972 48 H 2.674430 8.045503 6.697147 8.343847 6.072764 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979804 4.813902 0.000000 39 H 3.150846 4.694777 2.413521 0.000000 40 H 4.942825 6.142391 6.049015 4.950044 0.000000 41 H 4.508294 6.276450 4.768312 2.500099 4.298667 42 H 6.392805 7.164342 4.507436 5.345842 4.639824 43 H 6.815965 5.598582 6.650116 8.331167 9.347691 44 H 7.242567 8.325090 3.665313 4.650113 7.100218 45 H 7.997194 6.729747 7.455363 9.302933 11.181135 46 H 5.517911 4.921056 4.374378 6.001112 9.482331 47 H 9.728401 8.524014 8.818606 10.742201 13.283626 48 H 7.835709 7.198996 6.444904 8.069120 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217738 0.000000 43 H 10.472518 7.597220 0.000000 44 H 5.775710 4.165363 9.283964 0.000000 45 H 11.649128 9.214206 2.256018 10.091667 0.000000 46 H 8.468127 7.982797 4.790288 7.426840 4.295988 47 H 13.195829 11.109589 4.703404 11.264699 2.453587 48 H 10.510175 10.134662 6.341525 8.971572 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331385547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2527 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1283 571. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000499 -0.000003028 -0.000002108 2 9 0.000000375 -0.000001951 -0.000000601 3 9 -0.000000191 0.000001255 0.000000464 4 8 -0.000000067 0.000001197 0.000000406 5 7 0.000000054 -0.000001150 0.000002923 6 7 0.000000376 -0.000000273 -0.000001546 7 7 0.000000255 0.000000163 0.000002980 8 7 -0.000000050 -0.000001132 0.000004723 9 7 -0.000000297 0.000002144 -0.000000772 10 6 0.000000030 0.000000011 0.000000128 11 6 -0.000000043 -0.000000373 -0.000001232 12 6 0.000000111 -0.000001064 0.000001345 13 6 -0.000000264 0.000000434 -0.000000081 14 6 -0.000000030 0.000000709 -0.000002603 15 6 0.000000289 -0.000000759 -0.000001024 16 6 -0.000000130 -0.000000794 0.000000408 17 6 -0.000000303 0.000001706 0.000000650 18 6 -0.000000360 -0.000001187 -0.000001673 19 6 0.000000655 -0.000000380 0.000000512 20 6 -0.000000474 0.000002072 0.000000658 21 6 0.000000185 -0.000001111 0.000003465 22 6 0.000000713 -0.000002313 -0.000001577 23 6 -0.000000433 0.000001096 -0.000000173 24 6 0.000000305 -0.000000369 -0.000001193 25 6 -0.000000637 0.000000432 0.000005327 26 6 0.000000535 -0.000001214 -0.000001436 27 6 -0.000000164 0.000001140 -0.000001422 28 6 0.000000155 -0.000000599 -0.000001210 29 6 -0.000000277 0.000001626 -0.000000718 30 6 -0.000000076 0.000000995 -0.000001274 31 6 -0.000000603 0.000001325 -0.000000643 32 1 0.000000325 -0.000001061 -0.000001746 33 1 0.000000248 -0.000001310 0.000001259 34 1 0.000000373 -0.000002164 0.000000880 35 1 -0.000000272 0.000001824 -0.000002103 36 1 -0.000000148 0.000001440 -0.000002331 37 1 -0.000000088 0.000000682 -0.000003487 38 1 -0.000000428 0.000001496 0.000001561 39 1 -0.000000477 0.000002563 0.000000800 40 1 0.000000131 -0.000001254 -0.000000217 41 1 -0.000000692 0.000003126 0.000000821 42 1 0.000000482 -0.000002500 0.000003154 43 1 0.000000752 -0.000003331 -0.000001985 44 1 -0.000000301 0.000000951 0.000005454 45 1 0.000000496 -0.000002248 -0.000002030 46 1 -0.000000253 0.000001568 -0.000000634 47 1 0.000000279 -0.000001131 -0.000001670 48 1 -0.000000563 0.000002744 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005454 RMS 0.000001501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000107 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.50D-11 DEPred=-2.27D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.30747551D-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: 0.38576 0.61424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62027 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89528 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 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 0.000030 0.000004 NO Predicted change in Energy=-3.631346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704271 2.570927 2 9 0 -3.564822 -1.109980 1.739313 3 9 0 -6.999548 -1.094733 -1.432820 4 8 0 -0.861946 0.278064 -1.256849 5 7 0 -2.124838 2.034350 0.723232 6 7 0 1.547884 -1.024377 0.235684 7 7 0 -1.821425 2.733847 -0.390125 8 7 0 -3.503565 3.733393 0.726712 9 7 0 8.642974 0.946348 -1.673449 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886019 -1.565475 0.263599 12 6 0 -1.425660 0.802117 1.021572 13 6 0 -3.028446 -0.454669 -0.474032 14 6 0 -0.803083 -2.517109 -0.931023 15 6 0 0.477278 -1.386073 0.874182 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505737 -0.250990 -1.770248 18 6 0 2.648436 -0.970084 1.060242 19 6 0 -5.297761 -1.109810 0.177558 20 6 0 -4.837583 -0.460830 -2.112657 21 6 0 -3.129648 2.640727 1.372352 22 6 0 2.400716 -1.306935 2.367880 23 6 0 -5.712829 -0.887147 -1.126579 24 6 0 3.943318 -0.567490 0.493732 25 6 0 -2.678054 3.740845 -0.344521 26 6 0 5.121893 -0.592259 1.253808 27 6 0 4.010133 -0.145488 -0.841769 28 6 0 6.330837 -0.203733 0.702299 29 6 0 5.214307 0.244684 -1.404724 30 6 0 6.383949 0.218547 -0.633791 31 6 0 7.629340 0.619717 -1.207270 32 1 0 -1.530002 -2.010451 1.028562 33 1 0 -0.367224 1.031187 1.170266 34 1 0 -1.840326 0.404096 1.947703 35 1 0 -0.145410 -2.104233 -1.697318 36 1 0 -1.793418 -2.677838 -1.364701 37 1 0 -0.405315 -3.484080 -0.612447 38 1 0 -1.056707 1.232904 -1.319137 39 1 0 -2.797716 0.074427 -2.524080 40 1 0 -5.986096 -1.444434 0.944383 41 1 0 -5.195997 -0.299730 -3.123041 42 1 0 -3.543991 2.261827 2.296352 43 1 0 3.083541 -1.339287 3.204858 44 1 0 -2.698153 4.503506 -1.110946 45 1 0 5.101935 -0.923755 2.286709 46 1 0 3.099309 -0.127508 -1.429605 47 1 0 7.236919 -0.227493 1.298200 48 1 0 5.255662 0.571115 -2.438478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064533 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804415 7 N 5.922092 4.727467 6.523664 2.775370 1.349415 8 N 7.145108 4.948472 6.340053 4.780372 2.188069 9 N 9.346511 12.841562 15.776958 9.537487 11.084837 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387433 5.650163 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127947 5.860861 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183634 6.606418 25 C 7.063496 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715662 12.425770 6.547304 7.726298 27 C 4.971126 8.060532 11.066322 4.908038 6.696177 28 C 6.074674 9.991034 13.529663 7.470376 8.746879 29 C 6.288425 9.423014 12.287110 6.078144 7.848194 30 C 6.761767 10.313809 13.471494 7.272877 8.805573 31 C 8.186358 11.703993 14.730735 8.498301 10.043506 32 H 2.768740 2.335917 6.067362 3.302529 4.099692 33 H 3.269596 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948873 6.933127 2.526416 5.187009 36 H 4.785422 3.902685 5.441934 3.101069 5.164690 37 H 3.825408 4.598870 7.061579 3.844150 5.932442 38 H 5.198050 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417573 6.092134 4.873799 2.130833 43 H 2.446577 6.811838 11.101196 6.171671 6.683346 44 H 7.998418 6.355022 7.067240 4.609480 3.128838 45 H 4.431603 8.686024 12.661360 7.040529 7.963737 46 H 4.900507 7.444322 10.145070 3.985709 6.049797 47 H 6.774614 10.846703 14.521968 8.507378 9.648265 48 H 7.112147 9.903583 12.408730 6.237568 8.161449 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693256 12.691209 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577103 2.425098 3.605136 10.424075 1.545775 13 C 4.665947 3.410363 4.382623 11.816239 1.533407 14 C 3.019354 5.376070 7.007814 10.088346 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650957 12.916641 2.574844 17 C 5.491901 3.694711 4.702139 12.207955 2.546485 18 C 1.376248 5.983505 7.751197 6.861506 4.433053 19 C 6.846424 5.213528 5.193970 14.212603 3.864356 20 C 6.826893 4.719140 5.237663 13.560916 3.841579 21 C 6.050150 2.196917 1.323096 12.277722 3.593238 22 C 2.313746 6.462274 7.934663 7.770162 4.805990 23 C 7.388676 5.366282 5.446551 14.482743 4.329510 24 C 2.452232 6.701664 8.602787 5.392137 5.542897 25 C 6.395509 1.322852 1.352428 11.736309 4.116248 26 C 3.741235 7.872430 9.663726 4.830544 6.827991 27 C 2.827724 6.519327 8.600087 4.831875 5.607093 28 C 4.875226 8.733965 10.593254 3.508965 7.927548 29 C 4.212377 7.531725 9.628884 3.510028 6.899302 30 C 5.068370 8.585702 10.581495 2.591095 7.963286 31 C 6.462915 9.718756 11.720786 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960815 2.729207 4.163567 9.448681 2.159093 34 H 4.056046 3.300537 3.916810 11.104340 2.193421 35 H 2.787442 5.284392 7.157583 9.302812 2.826532 36 H 4.057027 5.498811 6.957190 11.052074 2.764092 37 H 3.253375 6.381020 7.967710 10.130447 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263830 3.546747 4.945088 11.505355 2.707553 40 H 7.578889 6.048424 5.746323 15.052527 4.727222 41 H 7.568756 5.297089 5.826749 13.970366 4.711690 42 H 6.400991 3.226019 2.151955 12.884562 4.001867 43 H 3.357589 7.319359 8.675440 7.741402 5.824766 44 H 7.099277 2.102362 2.149127 11.899199 4.950428 45 H 4.104645 8.275048 9.908443 5.631971 7.117404 46 H 2.446320 5.786319 7.946961 5.651978 4.828369 47 H 5.842010 9.678511 11.461815 3.490787 8.905507 48 H 4.841938 7.678432 9.835776 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698408 8.332610 6.601809 4.727230 27 C 5.216370 5.823903 7.054957 5.366526 4.118811 28 C 7.357297 7.827958 9.436255 7.675433 5.974247 29 C 6.578295 7.091320 8.324558 6.637837 5.503837 30 C 7.539263 8.004423 9.437793 7.695817 6.303773 31 C 8.913465 9.327059 10.736869 9.001208 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352982 6.869404 8.599119 6.910993 4.857615 46 H 4.562623 5.229514 6.210438 4.602982 3.710319 47 H 8.297151 8.727938 10.419700 8.651787 6.871306 48 H 7.041768 7.527641 8.575415 6.965482 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820677 4.493859 4.968096 22 C 6.653921 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160178 25 C 4.871494 4.318854 7.248290 5.537534 5.044198 26 C 9.122910 9.148626 2.509623 10.487867 10.513872 27 C 8.113221 7.573737 2.480287 9.413067 8.944085 28 C 10.318475 10.142677 3.778293 11.675642 11.520576 29 C 9.433832 8.741766 3.759709 10.716429 10.101456 30 C 10.463312 9.965836 4.270439 11.784955 11.338932 31 C 11.808582 11.183246 5.698989 13.115599 12.546372 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743501 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553598 3.838180 4.086075 5.572320 4.988964 36 H 3.356480 2.997682 5.341053 4.137353 3.839466 37 H 4.534304 4.626661 4.294585 5.495206 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602949 3.866715 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665857 4.780475 7.093615 4.351199 5.340936 43 H 7.572337 8.327944 2.219235 8.914226 9.580806 44 H 5.757950 4.867452 7.953631 6.318822 5.497746 45 H 9.245024 9.539577 2.743360 10.613049 10.879464 46 H 7.351390 6.614976 2.666938 8.605734 7.973199 47 H 11.249339 11.172313 4.654271 12.615566 12.549182 48 H 9.774625 8.825219 4.627522 11.001995 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816104 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943991 0.000000 26 C 8.863079 3.026007 11.097044 1.402629 9.064746 27 C 7.977581 3.773729 9.755365 1.402182 7.751302 28 C 9.901551 4.408749 12.200891 2.424060 9.890180 29 C 9.114536 4.955437 10.989118 2.424701 8.696928 30 C 10.019985 5.215676 12.157197 2.801043 9.726776 31 C 11.246989 6.620589 13.427234 4.229613 10.804080 32 H 4.930570 4.211799 4.837611 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646960 3.869982 34 H 2.644977 4.592452 5.110263 6.042231 4.134003 35 H 6.390868 4.862538 5.727407 4.886714 6.512241 36 H 6.128956 5.779472 4.315676 6.388857 6.559180 37 H 6.991043 4.636391 5.931112 5.351704 7.578698 38 H 3.677385 5.656735 5.119684 5.614995 3.141403 39 H 4.677419 7.270703 3.372761 7.413554 4.267015 40 H 5.003098 8.507871 2.161972 9.978246 6.284229 41 H 5.755401 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934027 5.131895 8.204528 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477141 6.176378 8.508768 1.081417 45 H 9.016682 2.729469 11.340679 2.164275 9.445110 46 H 7.369803 4.037322 8.850008 2.145964 7.037008 47 H 10.756296 5.069346 13.191310 3.407429 10.805227 48 H 9.440294 5.897361 11.142504 3.408302 8.796346 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137533 8.072389 7.516130 8.388234 33 H 5.724767 4.959244 6.827009 6.196987 7.035151 34 H 7.067298 6.504696 8.287847 7.812300 8.621905 35 H 6.224122 4.673027 7.163229 5.859146 7.011343 36 H 7.682953 6.353539 8.740550 7.592823 8.705896 37 H 6.511188 5.540304 7.606904 6.790548 7.733306 38 H 6.937317 5.272638 7.792685 6.348978 7.540689 39 H 8.799836 7.016077 9.685937 8.091629 9.375337 40 H 11.144925 10.237294 12.381631 11.568079 12.580706 41 H 11.211656 9.485822 12.145384 10.565199 11.855806 42 H 9.183150 8.526885 10.302050 9.719806 10.551054 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628706 8.166192 10.342563 8.990601 10.053513 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352665 3.259400 0.000000 34 H 9.983733 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254773 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524660 1.776397 37 H 9.041607 2.475765 4.854601 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492687 6.144220 4.648777 6.444186 41 H 13.000185 5.796714 6.597035 6.121139 5.549535 42 H 11.824349 4.890379 3.588091 2.544640 6.823652 43 H 6.630902 5.145046 4.654728 5.372550 5.919679 44 H 11.034047 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837136 5.914385 7.076235 6.693328 46 H 4.596625 5.569432 4.485393 6.007396 3.808847 47 H 2.673788 8.950449 7.708673 9.122343 8.184990 48 H 2.674431 8.045501 6.697130 8.343832 6.072758 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150831 4.694773 2.413518 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507441 5.345859 4.639835 43 H 6.815961 5.598577 6.650139 8.331176 9.347680 44 H 7.242557 8.325091 3.665313 4.650118 7.100206 45 H 7.997219 6.729798 7.455346 9.302932 11.181118 46 H 5.517896 4.921048 4.374402 6.001129 9.482336 47 H 9.728424 8.524064 8.818585 10.742201 13.283609 48 H 7.835702 7.199004 6.444912 8.069134 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472522 7.597209 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649129 9.214124 2.256010 10.091610 0.000000 46 H 8.468145 7.982801 4.790293 7.426869 4.295988 47 H 13.195832 11.109503 4.703401 11.264634 2.453586 48 H 10.510194 10.134645 6.341529 8.971578 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334664382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3157 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2277 79. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000616 -0.000002733 -0.000001868 2 9 0.000000428 -0.000002013 -0.000000260 3 9 -0.000000229 0.000001275 0.000000401 4 8 -0.000000273 0.000001278 0.000000568 5 7 0.000000101 -0.000000908 0.000002745 6 7 0.000000122 -0.000000228 -0.000001342 7 7 -0.000000157 0.000000366 0.000003369 8 7 0.000000054 -0.000000936 0.000004793 9 7 -0.000000355 0.000002059 -0.000000729 10 6 -0.000000014 0.000000064 0.000000225 11 6 0.000000090 -0.000000317 -0.000001412 12 6 0.000000210 -0.000001206 0.000001243 13 6 -0.000000039 0.000000382 0.000000284 14 6 -0.000000111 0.000000957 -0.000002417 15 6 0.000000179 -0.000000942 -0.000001482 16 6 0.000000070 -0.000000641 -0.000000143 17 6 -0.000000371 0.000001750 0.000000554 18 6 0.000000307 -0.000001052 -0.000001472 19 6 0.000000046 -0.000000389 -0.000000027 20 6 -0.000000455 0.000002058 0.000000632 21 6 0.000000163 -0.000001551 0.000003559 22 6 0.000000528 -0.000002464 -0.000001826 23 6 -0.000000207 0.000000969 0.000000414 24 6 0.000000097 -0.000000414 -0.000001369 25 6 -0.000000235 0.000000272 0.000004668 26 6 0.000000277 -0.000001184 -0.000001645 27 6 -0.000000158 0.000001012 -0.000000868 28 6 0.000000183 -0.000000542 -0.000001507 29 6 -0.000000284 0.000001661 -0.000000721 30 6 -0.000000122 0.000000870 -0.000001000 31 6 -0.000000358 0.000001506 -0.000000814 32 1 0.000000293 -0.000001177 -0.000001729 33 1 0.000000204 -0.000001276 0.000001270 34 1 0.000000401 -0.000002149 0.000000904 35 1 -0.000000283 0.000001782 -0.000002124 36 1 -0.000000195 0.000001370 -0.000002389 37 1 -0.000000004 0.000000608 -0.000003540 38 1 -0.000000319 0.000001358 0.000001632 39 1 -0.000000524 0.000002581 0.000000753 40 1 0.000000266 -0.000001230 -0.000000194 41 1 -0.000000643 0.000003136 0.000000858 42 1 0.000000410 -0.000002599 0.000003251 43 1 0.000000718 -0.000003337 -0.000001989 44 1 -0.000000384 0.000001063 0.000005472 45 1 0.000000517 -0.000002297 -0.000001950 46 1 -0.000000295 0.000001615 -0.000000700 47 1 0.000000269 -0.000001166 -0.000001679 48 1 -0.000000532 0.000002761 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001490 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 0.000000015 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= -2.46D-11 DEPred=-3.63D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.44830851D-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: 0.85820 0.14180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 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D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.061785D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704266 2.570929 2 9 0 -3.564823 -1.109980 1.739313 3 9 0 -6.999547 -1.094735 -1.432822 4 8 0 -0.861946 0.278064 -1.256848 5 7 0 -2.124840 2.034350 0.723231 6 7 0 1.547884 -1.024377 0.235685 7 7 0 -1.821426 2.733848 -0.390126 8 7 0 -3.503569 3.733391 0.726709 9 7 0 8.642975 0.946345 -1.673451 10 6 0 -1.552119 -0.212992 -0.137298 11 6 0 -0.886019 -1.565474 0.263601 12 6 0 -1.425661 0.802118 1.021572 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803083 -2.517108 -0.931021 15 6 0 0.477279 -1.386071 0.874184 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505736 -0.250990 -1.770248 18 6 0 2.648437 -0.970082 1.060243 19 6 0 -5.297760 -1.109811 0.177557 20 6 0 -4.837581 -0.460831 -2.112658 21 6 0 -3.129652 2.640726 1.372350 22 6 0 2.400716 -1.306932 2.367881 23 6 0 -5.712828 -0.887148 -1.126580 24 6 0 3.943319 -0.567490 0.493732 25 6 0 -2.678057 3.740845 -0.344522 26 6 0 5.121895 -0.592267 1.253805 27 6 0 4.010132 -0.145480 -0.841767 28 6 0 6.330840 -0.203742 0.702295 29 6 0 5.214306 0.244691 -1.404722 30 6 0 6.383950 0.218546 -0.633792 31 6 0 7.629340 0.619715 -1.207271 32 1 0 -1.530001 -2.010450 1.028564 33 1 0 -0.367225 1.031189 1.170266 34 1 0 -1.840327 0.404097 1.947704 35 1 0 -0.145410 -2.104233 -1.697316 36 1 0 -1.793418 -2.677839 -1.364699 37 1 0 -0.405314 -3.484080 -0.612444 38 1 0 -1.056707 1.232904 -1.319137 39 1 0 -2.797715 0.074426 -2.524080 40 1 0 -5.986096 -1.444435 0.944382 41 1 0 -5.195995 -0.299732 -3.123042 42 1 0 -3.543995 2.261826 2.296350 43 1 0 3.083541 -1.339281 3.204859 44 1 0 -2.698155 4.503505 -1.110947 45 1 0 5.101939 -0.923770 2.286705 46 1 0 3.099307 -0.127494 -1.429601 47 1 0 7.236922 -0.227509 1.298195 48 1 0 5.255660 0.571127 -2.438474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709044 3.119501 4.804416 7 N 5.922090 4.727467 6.523664 2.775371 1.349415 8 N 7.145108 4.948471 6.340051 4.780372 2.188069 9 N 9.346511 12.841563 15.776957 9.537488 11.084839 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251824 9.965666 4.387432 5.650165 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793657 6.066197 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127947 5.860861 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630069 11.123664 5.183634 6.606420 25 C 7.063495 5.353430 6.575903 4.015152 2.087647 26 C 4.700493 8.715664 12.425771 6.547305 7.726305 27 C 4.971126 8.060532 11.066321 4.908036 6.696175 28 C 6.074674 9.991036 13.529664 7.470377 8.746885 29 C 6.288425 9.423014 12.287110 6.078143 7.848193 30 C 6.761766 10.313810 13.471494 7.272877 8.805576 31 C 8.186358 11.703995 14.730735 8.498301 10.043508 32 H 2.768741 2.335917 6.067362 3.302529 4.099691 33 H 3.269595 3.890121 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948873 6.933126 2.526416 5.187009 36 H 4.785423 3.902685 5.441933 3.101070 5.164690 37 H 3.825409 4.598870 7.061579 3.844151 5.932442 38 H 5.198049 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852154 40 H 6.933472 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417571 6.092131 4.873799 2.130833 43 H 2.446577 6.811839 11.101196 6.171669 6.683345 44 H 7.998417 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686027 12.661361 7.040532 7.963746 46 H 4.900507 7.444321 10.145068 3.985704 6.049790 47 H 6.774614 10.846706 14.521969 8.507380 9.648273 48 H 7.112147 9.903583 12.408728 6.237566 8.161445 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956626 2.253001 0.000000 9 N 7.607158 10.693258 12.691214 0.000000 10 C 3.226063 2.969901 4.486491 10.375152 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410364 4.382622 11.816239 1.533407 14 C 3.019354 5.376070 7.007813 10.088345 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516728 4.293475 4.650956 12.916641 2.574844 17 C 5.491900 3.694712 4.702137 12.207954 2.546485 18 C 1.376248 5.983506 7.751199 6.861505 4.433053 19 C 6.846424 5.213528 5.193968 14.212604 3.864356 20 C 6.826893 4.719140 5.237662 13.560916 3.841579 21 C 6.050151 2.196917 1.323096 12.277726 3.593237 22 C 2.313746 6.462274 7.934664 7.770161 4.805990 23 C 7.388676 5.366282 5.446549 14.482742 4.329510 24 C 2.452232 6.701665 8.602790 5.392137 5.542897 25 C 6.395511 1.322852 1.352428 11.736313 4.116248 26 C 3.741235 7.872436 9.663735 4.830544 6.827993 27 C 2.827725 6.519323 8.600085 4.831874 5.607091 28 C 4.875226 8.733971 10.593262 3.508965 7.927550 29 C 4.212377 7.531722 9.628883 3.510028 6.899301 30 C 5.068370 8.585704 10.581499 2.591095 7.963286 31 C 6.462915 9.718759 11.720790 1.162525 9.281026 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960817 2.729207 4.163567 9.448684 2.159093 34 H 4.056048 3.300537 3.916810 11.104342 2.193421 35 H 2.787441 5.284392 7.157583 9.302811 2.826532 36 H 4.057026 5.498812 6.957189 11.052073 2.764093 37 H 3.253374 6.381020 7.967710 10.130445 3.498705 38 H 3.781096 1.923717 4.052783 9.710380 1.932044 39 H 5.263830 3.546748 4.945087 11.505355 2.707553 40 H 7.578889 6.048424 5.746321 15.052527 4.727222 41 H 7.568756 5.297090 5.826747 13.970365 4.711690 42 H 6.400993 3.226019 2.151955 12.884566 4.001866 43 H 3.357589 7.319358 8.675440 7.741401 5.824765 44 H 7.099278 2.102362 2.149127 11.899203 4.950428 45 H 4.104644 8.275057 9.908456 5.631971 7.117407 46 H 2.446321 5.786311 7.946953 5.651977 4.828366 47 H 5.842010 9.678519 11.461827 3.490787 8.905510 48 H 4.841938 7.678427 9.835771 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894418 2.531226 3.605668 6.109149 5.428924 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566003 7.039517 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166252 6.698413 8.332611 6.601806 4.727229 27 C 5.216370 5.823901 7.054956 5.366528 4.118811 28 C 7.357297 7.827963 9.436257 7.675431 5.974247 29 C 6.578295 7.091319 8.324557 6.637838 5.503838 30 C 7.539263 8.004425 9.437793 7.695816 6.303773 31 C 8.913465 9.327061 10.736869 9.001207 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761542 1.089995 2.830886 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615282 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083810 2.871087 3.914097 6.384883 5.612517 43 H 4.945662 5.448417 7.188405 5.796433 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352981 6.869411 8.599121 6.910989 4.857614 46 H 4.562624 5.229509 6.210435 4.602986 3.710319 47 H 8.297151 8.727944 10.419702 8.651783 6.871305 48 H 7.041768 7.527638 8.575413 6.965485 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287118 6.820679 4.493858 4.968094 22 C 6.653921 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791931 1.469603 9.262377 9.160178 25 C 4.871493 4.318853 7.248292 5.537533 5.044198 26 C 9.122911 9.148627 2.509622 10.487868 10.513873 27 C 8.113220 7.573736 2.480287 9.413066 8.944084 28 C 10.318476 10.142678 3.778293 11.675643 11.520577 29 C 9.433831 8.741764 3.759709 10.716428 10.101455 30 C 10.463312 9.965836 4.270439 11.784956 11.338931 31 C 11.808582 11.183246 5.698989 13.115599 12.546372 32 H 2.737042 3.851308 4.306125 3.966279 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743501 34 H 2.891719 4.126244 4.777547 4.168835 5.120368 35 H 4.553597 3.838179 4.086075 5.572319 4.988963 36 H 3.356479 2.997682 5.341053 4.137352 3.839466 37 H 4.534304 4.626661 4.294584 5.495206 5.570966 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665855 4.780473 7.093617 4.351196 5.340934 43 H 7.572338 8.327943 2.219235 8.914226 9.580806 44 H 5.757950 4.867452 7.953633 6.318822 5.497745 45 H 9.245027 9.539578 2.743360 10.613051 10.879465 46 H 7.351388 6.614974 2.666938 8.605733 7.973197 47 H 11.249341 11.172314 4.654271 12.615568 12.549183 48 H 9.774624 8.825218 4.627522 11.001994 10.151090 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816107 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589254 7.943993 0.000000 26 C 8.863087 3.026008 11.097045 1.402629 9.064753 27 C 7.977579 3.773729 9.755364 1.402182 7.751299 28 C 9.901559 4.408749 12.200892 2.424060 9.890187 29 C 9.114535 4.955437 10.989117 2.424701 8.696926 30 C 10.019989 5.215675 12.157197 2.801043 9.726779 31 C 11.246993 6.620588 13.427234 4.229613 10.804084 32 H 4.930569 4.211799 4.837612 5.685544 6.023353 33 H 3.203506 3.816096 6.126254 4.646963 3.869982 34 H 2.644977 4.592452 5.110264 6.042233 4.134003 35 H 6.390868 4.862538 5.727406 4.886714 6.512241 36 H 6.128955 5.779472 4.315675 6.388856 6.559180 37 H 6.991042 4.636391 5.931112 5.351703 7.578698 38 H 3.677385 5.656735 5.119684 5.614995 3.141403 39 H 4.677418 7.270703 3.372761 7.413554 4.267014 40 H 5.003096 8.507872 2.161972 9.978246 6.284228 41 H 5.755399 9.427339 2.144303 9.832589 5.512390 42 H 1.081213 6.934028 5.131892 8.204531 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461785 44 H 3.134150 8.477141 6.176377 8.508770 1.081417 45 H 9.016693 2.729469 11.340680 2.164275 9.445121 46 H 7.369796 4.037322 8.850006 2.145964 7.037000 47 H 10.756306 5.069346 13.191311 3.407429 10.805238 48 H 9.440290 5.897361 11.142503 3.408302 8.796341 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516131 8.388234 33 H 5.724773 4.959242 6.827014 6.196986 7.035153 34 H 7.067303 6.504695 8.287851 7.812300 8.621907 35 H 6.224119 4.673029 7.163226 5.859148 7.011343 36 H 7.682950 6.353541 8.740548 7.592824 8.705895 37 H 6.511183 5.540307 7.606900 6.790550 7.733304 38 H 6.937319 5.272635 7.792688 6.348976 7.540690 39 H 8.799836 7.016075 9.685937 8.091628 9.375336 40 H 11.144927 10.237294 12.381633 11.568079 12.580706 41 H 11.211656 9.485820 12.145384 10.565198 11.855805 42 H 9.183158 8.526883 10.302058 9.719805 10.551058 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628714 8.166189 10.342571 8.990598 10.053516 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259400 0.000000 34 H 9.983735 2.602145 1.779798 0.000000 35 H 8.252683 3.058808 4.254774 4.738210 0.000000 36 H 9.984338 2.498500 4.713487 4.524659 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708383 4.031755 2.590985 3.460236 3.479938 39 H 10.524011 4.309882 4.524474 4.584989 3.530555 40 H 13.938093 4.492688 6.144220 4.648777 6.444185 41 H 13.000184 5.796714 6.597035 6.121140 5.549534 42 H 11.824353 4.890377 3.588092 2.544641 6.823651 43 H 6.630901 5.145046 4.654727 5.372550 5.919679 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837135 5.914393 7.076242 6.693323 46 H 4.596625 5.569433 4.485387 6.007392 3.808852 47 H 2.673788 8.950448 7.708680 9.122349 8.184987 48 H 2.674430 8.045501 6.697127 8.343830 6.072761 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150832 4.694774 2.413518 0.000000 40 H 4.942842 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500100 4.298667 42 H 6.392815 7.164344 4.507441 5.345857 4.639832 43 H 6.815961 5.598578 6.650138 8.331176 9.347681 44 H 7.242558 8.325091 3.665313 4.650117 7.100206 45 H 7.997215 6.729790 7.455351 9.302933 11.181120 46 H 5.517900 4.921054 4.374395 6.001126 9.482334 47 H 9.728420 8.524058 8.818590 10.742202 13.283611 48 H 7.835705 7.199008 6.444909 8.069132 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597210 0.000000 44 H 5.775709 4.165362 9.283984 0.000000 45 H 11.649130 9.214135 2.256011 10.091621 0.000000 46 H 8.468143 7.982795 4.790292 7.426860 4.295988 47 H 13.195832 11.109513 4.703401 11.264645 2.453586 48 H 10.510192 10.134642 6.341528 8.971572 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334730275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2305 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000628 -0.000002741 -0.000001899 2 9 0.000000448 -0.000002021 -0.000000215 3 9 -0.000000212 0.000001282 0.000000406 4 8 -0.000000292 0.000001295 0.000000573 5 7 0.000000123 -0.000000839 0.000002638 6 7 0.000000195 -0.000000160 -0.000001350 7 7 -0.000000245 0.000000323 0.000003432 8 7 -0.000000012 -0.000000832 0.000004824 9 7 -0.000000410 0.000002058 -0.000000699 10 6 -0.000000015 0.000000069 0.000000237 11 6 0.000000082 -0.000000296 -0.000001425 12 6 0.000000183 -0.000001164 0.000001237 13 6 -0.000000007 0.000000372 0.000000298 14 6 -0.000000111 0.000000946 -0.000002410 15 6 0.000000096 -0.000000999 -0.000001421 16 6 0.000000003 -0.000000639 -0.000000217 17 6 -0.000000363 0.000001748 0.000000559 18 6 0.000000396 -0.000001047 -0.000001437 19 6 0.000000058 -0.000000377 -0.000000041 20 6 -0.000000496 0.000002046 0.000000646 21 6 0.000000232 -0.000001664 0.000003611 22 6 0.000000530 -0.000002465 -0.000001885 23 6 -0.000000190 0.000000970 0.000000423 24 6 0.000000085 -0.000000416 -0.000001377 25 6 -0.000000117 0.000000193 0.000004600 26 6 0.000000127 -0.000001179 -0.000001659 27 6 -0.000000206 0.000000935 -0.000000754 28 6 0.000000144 -0.000000603 -0.000001227 29 6 -0.000000533 0.000001626 -0.000000868 30 6 -0.000000239 0.000000835 -0.000000952 31 6 0.000000082 0.000001636 -0.000001020 32 1 0.000000298 -0.000001180 -0.000001730 33 1 0.000000196 -0.000001284 0.000001272 34 1 0.000000404 -0.000002158 0.000000915 35 1 -0.000000278 0.000001785 -0.000002130 36 1 -0.000000194 0.000001373 -0.000002389 37 1 -0.000000005 0.000000609 -0.000003541 38 1 -0.000000309 0.000001352 0.000001623 39 1 -0.000000523 0.000002577 0.000000750 40 1 0.000000271 -0.000001225 -0.000000198 41 1 -0.000000635 0.000003137 0.000000860 42 1 0.000000395 -0.000002594 0.000003279 43 1 0.000000703 -0.000003341 -0.000002005 44 1 -0.000000395 0.000001086 0.000005462 45 1 0.000000533 -0.000002262 -0.000001967 46 1 -0.000000260 0.000001597 -0.000000713 47 1 0.000000327 -0.000001128 -0.000001667 48 1 -0.000000491 0.000002760 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000048 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 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.34465567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 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A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13384 D5 -2.80664 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39527 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00001 0.00001 1.09768 D12 -3.12506 -0.00000 0.00000 0.00001 0.00001 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 -0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 0.00000 0.00000 0.00001 0.00001 -2.98953 D34 -0.82274 0.00000 0.00000 0.00001 0.00001 -0.82274 D35 1.22603 0.00000 0.00000 0.00001 0.00001 1.22603 D36 1.17757 -0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93882 0.00000 0.00000 0.00001 0.00001 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00001 0.00001 -0.89004 D39 1.16861 -0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97611 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02316 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11750 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06352 0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02597 D63 1.92544 -0.00000 0.00000 0.00002 0.00002 1.92546 D64 -1.24355 -0.00000 0.00000 0.00002 0.00002 -1.24353 D65 -2.17936 -0.00000 0.00000 0.00002 0.00002 -2.17934 D66 0.93483 0.00000 0.00000 0.00002 0.00002 0.93485 D67 -0.11275 -0.00000 0.00000 0.00002 0.00002 -0.11273 D68 3.00145 0.00000 0.00000 0.00002 0.00002 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13622 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05328 -0.00000 0.00000 -0.00009 -0.00009 -3.05337 D90 0.08881 -0.00000 0.00000 -0.00008 -0.00008 0.08873 D91 0.09221 -0.00000 0.00000 -0.00009 -0.00009 0.09212 D92 -3.04888 -0.00000 0.00000 -0.00009 -0.00009 -3.04897 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01131 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00001 0.00001 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.368121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704322 2.570905 2 9 0 -3.564814 -1.109979 1.739313 3 9 0 -6.999560 -1.094707 -1.432798 4 8 0 -0.861950 0.278058 -1.256862 5 7 0 -2.124820 2.034344 0.723234 6 7 0 1.547880 -1.024382 0.235676 7 7 0 -1.821416 2.733841 -0.390126 8 7 0 -3.503536 3.733396 0.726734 9 7 0 8.642967 0.946381 -1.673429 10 6 0 -1.552118 -0.212998 -0.137309 11 6 0 -0.886023 -1.565485 0.263582 12 6 0 -1.425647 0.802107 1.021565 13 6 0 -3.028449 -0.454667 -0.474034 14 6 0 -0.803090 -2.517113 -0.931046 15 6 0 0.477275 -1.386091 0.874167 16 6 0 -3.962271 -0.887622 0.467562 17 6 0 -3.505746 -0.250983 -1.770246 18 6 0 2.648432 -0.970098 1.060235 19 6 0 -5.297762 -1.109796 0.177570 20 6 0 -4.837595 -0.460815 -2.112648 21 6 0 -3.129618 2.640728 1.372368 22 6 0 2.400712 -1.306976 2.367867 23 6 0 -5.712838 -0.887128 -1.126564 24 6 0 3.943313 -0.567492 0.493733 25 6 0 -2.678039 3.740845 -0.344508 26 6 0 5.121872 -0.592182 1.253835 27 6 0 4.010143 -0.145556 -0.841789 28 6 0 6.330817 -0.203648 0.702330 29 6 0 5.214317 0.244623 -1.404739 30 6 0 6.383944 0.218563 -0.633781 31 6 0 7.629334 0.619742 -1.207255 32 1 0 -1.530007 -2.010462 1.028542 33 1 0 -0.367208 1.031170 1.170252 34 1 0 -1.840308 0.404084 1.947697 35 1 0 -0.145408 -2.104240 -1.697334 36 1 0 -1.793424 -2.677830 -1.364729 37 1 0 -0.405333 -3.484090 -0.612471 38 1 0 -1.056710 1.232899 -1.319149 39 1 0 -2.797728 0.074431 -2.524082 40 1 0 -5.986096 -1.444417 0.944397 41 1 0 -5.196015 -0.299712 -3.123029 42 1 0 -3.543951 2.261830 2.296374 43 1 0 3.083537 -1.339348 3.204843 44 1 0 -2.698142 4.503506 -1.110932 45 1 0 5.101904 -0.923617 2.286756 46 1 0 3.099330 -0.127634 -1.429644 47 1 0 7.236886 -0.227346 1.298253 48 1 0 5.255683 0.571002 -2.438510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601780 4.267223 6.291716 0.000000 5 N 5.064547 3.604548 6.180819 2.932604 0.000000 6 N 2.560083 5.329906 8.709046 3.119503 4.804399 7 N 5.922110 4.727462 6.523658 2.775370 1.349415 8 N 7.145120 4.948470 6.340058 4.780376 2.188069 9 N 9.346513 12.841548 15.776964 9.537485 11.084805 10 C 3.853964 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092117 6.361970 2.389765 3.834667 12 C 3.662128 2.957579 6.378895 2.404914 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906058 14 C 3.915722 4.091206 6.377400 2.814712 5.019898 15 C 1.747557 4.142849 7.830074 3.017317 4.300356 16 C 5.223595 1.350839 3.588784 3.734226 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653371 18 C 2.535651 6.251811 9.965665 4.387438 5.650149 19 C 6.530186 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650505 21 C 5.946314 3.793658 6.066208 4.199688 1.341154 22 C 1.711045 6.001782 10.141756 5.127958 5.860860 23 C 7.489513 3.588443 1.338851 4.990566 4.983034 24 C 3.976363 7.630055 11.123666 5.183636 6.606396 25 C 7.063512 5.353426 6.575901 4.015154 2.087647 26 C 4.700494 8.715637 12.425765 6.547293 7.726237 27 C 4.971127 8.060532 11.066333 4.908056 6.696195 28 C 6.074675 9.991010 13.529660 7.470366 8.746819 29 C 6.288427 9.423012 12.287122 6.078157 7.848204 30 C 6.761768 10.313796 13.471498 7.272877 8.805545 31 C 8.186359 11.703980 14.730741 8.498300 10.043476 32 H 2.768737 2.335916 6.067356 3.302528 4.099692 33 H 3.269616 3.890120 7.435274 2.588982 2.072531 34 H 3.396709 2.304285 6.347598 3.352949 2.058642 35 H 4.379217 4.948882 6.933147 2.526418 5.187013 36 H 4.785417 3.902699 5.441945 3.101057 5.164688 37 H 3.825396 4.598871 7.061580 3.844151 5.932442 38 H 5.198069 4.597157 6.383425 0.976490 2.440186 39 H 6.457650 4.490856 4.495907 2.322617 3.852159 40 H 6.933462 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754001 5.447367 42 H 5.850989 3.417578 6.092149 4.873804 2.130833 43 H 2.446576 6.811825 11.101189 6.171684 6.683351 44 H 7.998435 6.355016 7.067233 4.609480 3.128837 45 H 4.431603 8.685990 12.661350 7.040511 7.963647 46 H 4.900508 7.444334 10.145088 3.985747 6.049858 47 H 6.774614 10.846673 14.521961 8.507361 9.648183 48 H 7.112148 9.903589 12.408747 6.237591 8.161484 6 7 8 9 10 6 N 0.000000 7 N 5.086062 0.000000 8 N 6.956609 2.253001 0.000000 9 N 7.607158 10.693232 12.691170 0.000000 10 C 3.226058 2.969899 4.486494 10.375143 0.000000 11 C 2.493483 4.448201 5.928240 10.043064 1.560005 12 C 3.577087 2.425098 3.605136 10.424049 1.545775 13 C 4.665946 3.410359 4.382628 11.816236 1.533408 14 C 3.019361 5.376068 7.007818 10.088355 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552973 16 C 5.516724 4.293470 4.650959 12.916634 2.574844 17 C 5.491904 3.694709 4.702148 12.207960 2.546485 18 C 1.376248 5.983499 7.751180 6.861506 4.433050 19 C 6.846422 5.213521 5.193972 14.212600 3.864356 20 C 6.826898 4.719136 5.237672 13.560925 3.841580 21 C 6.050132 2.196917 1.323096 12.277681 3.593241 22 C 2.313746 6.462282 7.934659 7.770163 4.805992 23 C 7.388678 5.366276 5.446556 14.482746 4.329511 24 C 2.452232 6.701650 8.602761 5.392138 5.542892 25 C 6.395498 1.322853 1.352428 11.736279 4.116248 26 C 3.741239 7.872376 9.663650 4.830545 6.827973 27 C 2.827721 6.519356 8.600111 4.831875 5.607102 28 C 4.875229 8.733911 10.593178 3.508966 7.927531 29 C 4.212374 7.531745 9.628898 3.510029 6.899307 30 C 5.068370 8.585682 10.581461 2.591095 7.963279 31 C 6.462915 9.718734 11.720749 1.162525 9.281018 32 H 3.327819 4.960438 6.080938 10.933113 2.142562 33 H 2.960792 2.729210 4.163567 9.448649 2.159093 34 H 4.056027 3.300536 3.916810 11.104310 2.193421 35 H 2.787444 5.284394 7.157592 9.302817 2.826536 36 H 4.057031 5.498802 6.957193 11.052080 2.764089 37 H 3.253392 6.381019 7.967713 10.130471 3.498705 38 H 3.781097 1.923718 4.052787 9.710373 1.932044 39 H 5.263835 3.546747 4.945099 11.505364 2.707553 40 H 7.578886 6.048417 5.746323 15.052522 4.727223 41 H 7.568763 5.297086 5.826760 13.970380 4.711691 42 H 6.400970 3.226019 2.151955 12.884515 4.001872 43 H 3.357589 7.319375 8.675443 7.741406 5.824770 44 H 7.099268 2.102361 2.149127 11.899172 4.950427 45 H 4.104652 8.274966 9.908332 5.631970 7.117379 46 H 2.446312 5.786397 7.947035 5.651978 4.828394 47 H 5.842014 9.678435 11.461710 3.490787 8.905484 48 H 4.841933 7.678482 9.835824 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819918 4.485908 17 C 3.567537 3.637309 1.396232 3.625459 4.913843 18 C 3.671718 4.443009 5.903103 4.274512 2.218466 19 C 4.436045 4.400111 2.450217 4.838559 5.823456 20 C 4.741486 4.802047 2.440923 4.679934 6.166445 21 C 4.894420 2.531226 3.605677 6.109155 5.428918 22 C 3.911198 4.571847 6.186972 4.755165 2.436597 23 C 5.068611 5.084091 2.796205 5.176940 6.524522 24 C 4.936745 5.565981 7.039515 5.325350 3.581655 25 C 5.633669 3.474308 4.212111 6.559077 6.142202 26 C 6.166257 6.698358 8.332597 6.601836 4.727232 27 C 5.216367 5.823913 7.054967 5.366513 4.118809 28 C 7.357301 7.827910 9.436244 7.675458 5.974249 29 C 6.578292 7.091323 8.324566 6.637827 5.503836 30 C 7.539264 8.004399 9.437790 7.695826 6.303773 31 C 8.913466 9.327034 10.736866 9.001217 7.714119 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577590 34 H 2.761540 1.089994 2.830886 4.230411 3.119036 35 H 2.164246 4.180703 3.539700 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718582 38 H 3.219491 2.408451 2.729441 3.778563 3.744711 39 H 3.756995 3.870882 2.129759 3.637643 4.940331 40 H 5.146738 5.084341 3.426256 5.615293 6.464016 41 H 5.625598 5.710284 3.426300 5.386971 7.024530 42 H 5.083813 2.871087 3.914110 6.384892 5.612509 43 H 4.945661 5.448420 7.188406 5.796428 3.496689 44 H 6.481181 4.457257 5.009813 7.274110 6.979345 45 H 6.352991 6.869334 8.599100 6.911037 4.857621 46 H 4.562616 5.229556 6.210460 4.602944 3.710315 47 H 8.297157 8.727875 10.419682 8.651822 6.871309 48 H 7.041763 7.527662 8.575430 6.965460 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811949 0.000000 19 C 1.384555 2.782601 7.996288 0.000000 20 C 2.757868 1.391076 8.146604 2.424464 0.000000 21 C 3.736474 4.287130 6.820656 4.493865 4.968107 22 C 6.653914 7.288713 1.372863 8.006422 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912107 7.791935 1.469604 9.262372 9.160183 25 C 4.871490 4.318856 7.248281 5.537529 5.044199 26 C 9.122893 9.148622 2.509624 10.487853 10.513870 27 C 8.113227 7.573753 2.480287 9.413073 8.944101 28 C 10.318459 10.142674 3.778293 11.675630 11.520576 29 C 9.433836 8.741780 3.759709 10.716434 10.101471 30 C 10.463306 9.965841 4.270440 11.784952 11.338939 31 C 11.808576 11.183252 5.698990 13.115596 12.546380 32 H 2.737038 3.851302 4.306125 3.966275 4.817533 33 H 4.135216 4.487857 3.620948 5.466216 5.743501 34 H 2.891718 4.126245 4.777526 4.168834 5.120369 35 H 4.553611 3.838196 4.086075 5.572336 4.988983 36 H 3.356491 2.997679 5.341056 4.137367 3.839468 37 H 4.534305 4.626660 4.294599 5.495207 5.570967 38 H 4.016370 2.898822 4.923692 5.070987 4.218222 39 H 3.351364 1.084183 6.602956 3.866715 2.148680 40 H 2.152501 3.865968 8.648321 1.083420 3.410579 41 H 3.841888 2.165504 8.915406 3.400080 1.084108 42 H 3.665868 4.780490 7.093589 4.351211 5.340953 43 H 7.572330 8.327947 2.219236 8.914217 9.580808 44 H 5.757945 4.867452 7.953626 6.318815 5.497743 45 H 9.245001 9.539567 2.743363 10.613029 10.879457 46 H 7.351407 6.615002 2.666937 8.605750 7.973223 47 H 11.249317 11.172305 4.654272 12.615549 12.549178 48 H 9.774636 8.825241 4.627522 11.002007 10.151113 21 22 23 24 25 21 C 0.000000 22 C 6.867309 0.000000 23 C 5.036214 8.844038 0.000000 24 C 7.816075 2.537486 9.796365 0.000000 25 C 2.088503 7.657100 5.589253 7.943974 0.000000 26 C 8.863004 3.026006 11.097037 1.402629 9.064681 27 C 7.977597 3.773732 9.755377 1.402182 7.751333 28 C 9.901477 4.408749 12.200886 2.424060 9.890115 29 C 9.114543 4.955440 10.989128 2.424702 8.696949 30 C 10.019949 5.215677 12.157200 2.801044 9.726751 31 C 11.246950 6.620590 13.427237 4.229613 10.804052 32 H 4.930571 4.211797 4.837606 5.685544 6.023352 33 H 3.203504 3.816096 6.126254 4.646934 3.869983 34 H 2.644976 4.592442 5.110264 6.042206 4.134002 35 H 6.390876 4.862532 5.727426 4.886718 6.512247 36 H 6.128962 5.779471 4.315685 6.388862 6.559175 37 H 6.991045 4.636392 5.931113 5.351725 7.578699 38 H 3.677390 5.656750 5.119680 5.614996 3.141405 39 H 4.677430 7.270710 3.372761 7.413562 4.267020 40 H 5.003102 8.507861 2.161972 9.978239 6.284223 41 H 5.755413 9.427342 2.144303 9.832598 5.512394 42 H 1.081213 6.934011 5.131910 8.204493 3.148261 43 H 7.602780 1.080661 9.815386 2.947049 8.461798 44 H 3.134150 8.477149 6.176372 8.508754 1.081417 45 H 9.016575 2.729466 11.340667 2.164276 9.445013 46 H 7.369864 4.037326 8.850027 2.145964 7.037090 47 H 10.756196 5.069345 13.191300 3.407430 10.805135 48 H 9.440330 5.897365 11.142522 3.408303 8.796402 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788048 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805128 6.137530 8.072394 7.516127 8.388235 33 H 5.724706 4.959253 6.826951 6.196988 7.035120 34 H 7.067245 6.504700 8.287796 7.812298 8.621877 35 H 6.224144 4.673008 7.163249 5.859132 7.011348 36 H 7.682977 6.353524 8.740572 7.592810 8.705901 37 H 6.511239 5.540291 7.606952 6.790542 7.733329 38 H 6.937295 5.272666 7.792664 6.349000 7.540686 39 H 8.799835 7.016096 9.685938 8.091647 9.375345 40 H 11.144910 10.237299 12.381617 11.568083 12.580700 41 H 11.211658 9.485840 12.145388 10.565218 11.855818 42 H 9.183070 8.526893 10.301971 9.719806 10.551012 43 H 2.918818 4.319604 4.254082 5.319534 5.296679 44 H 9.628644 8.166229 10.342500 8.990629 10.053491 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352634 3.259403 0.000000 34 H 9.983704 2.602146 1.779798 0.000000 35 H 8.252689 3.058808 4.254767 4.738209 0.000000 36 H 9.984345 2.498503 4.713481 4.524662 1.776397 37 H 9.041630 2.475762 4.854599 4.871500 1.774394 38 H 8.708378 4.031755 2.590989 3.460238 3.479941 39 H 10.524021 4.309876 4.524475 4.584990 3.530569 40 H 13.938087 4.492685 6.144220 4.648776 6.444202 41 H 13.000198 5.796708 6.597036 6.121141 5.549554 42 H 11.824304 4.890383 3.588087 2.544640 6.823662 43 H 6.630905 5.145043 4.654736 5.372544 5.919670 44 H 11.034022 6.955118 4.763839 5.186169 7.107927 45 H 4.580171 6.837147 5.914302 7.076162 6.693365 46 H 4.596625 5.569424 4.485440 6.007428 3.808800 47 H 2.673788 8.950456 7.708599 9.122277 8.185020 48 H 2.674431 8.045495 6.697150 8.343846 6.072730 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979777 4.813904 0.000000 39 H 3.150820 4.694771 2.413514 0.000000 40 H 4.942860 6.142395 6.049008 4.950044 0.000000 41 H 4.508291 6.276448 4.768304 2.500101 4.298667 42 H 6.392829 7.164349 4.507446 5.345873 4.639846 43 H 6.815958 5.598573 6.650159 8.331184 9.347668 44 H 7.242549 8.325090 3.665314 4.650120 7.100198 45 H 7.997259 6.729874 7.455310 9.302927 11.181096 46 H 5.517858 4.920999 4.374463 6.001159 9.482350 47 H 9.728456 8.524129 8.818552 10.742197 13.283589 48 H 7.835676 7.198978 6.444950 8.069159 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217776 0.000000 43 H 10.472526 7.597197 0.000000 44 H 5.775709 4.165362 9.284001 0.000000 45 H 11.649127 9.214010 2.255997 10.091514 0.000000 46 H 8.468171 7.982852 4.790300 7.426959 4.295989 47 H 13.195833 11.109397 4.703397 11.264542 2.453585 48 H 10.510219 10.134672 6.341537 8.971643 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335706533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000002 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000644 -0.000002521 -0.000001614 2 9 0.000000340 -0.000001988 -0.000000431 3 9 -0.000000502 0.000001250 0.000000301 4 8 -0.000000377 0.000001340 0.000000688 5 7 -0.000000090 -0.000000752 0.000002888 6 7 -0.000000419 -0.000000237 -0.000001050 7 7 -0.000000330 0.000000456 0.000003502 8 7 0.000000376 -0.000001067 0.000004885 9 7 -0.000000528 0.000001964 -0.000000631 10 6 -0.000000117 0.000000101 0.000000143 11 6 0.000000292 -0.000000373 -0.000001480 12 6 0.000000270 -0.000001275 0.000001145 13 6 -0.000000133 0.000000342 0.000000475 14 6 -0.000000172 0.000001144 -0.000002298 15 6 0.000000601 -0.000000965 -0.000002065 16 6 0.000000682 -0.000000558 0.000000040 17 6 -0.000000401 0.000001773 0.000000498 18 6 0.000000382 -0.000001009 -0.000001508 19 6 -0.000000338 -0.000000432 -0.000000187 20 6 -0.000000196 0.000002129 0.000000477 21 6 0.000000101 -0.000001697 0.000003495 22 6 0.000000429 -0.000002629 -0.000001837 23 6 -0.000000051 0.000000926 0.000000627 24 6 0.000000070 -0.000000463 -0.000001378 25 6 -0.000000203 0.000000396 0.000004258 26 6 0.000000375 -0.000001138 -0.000001687 27 6 -0.000000107 0.000001017 -0.000000767 28 6 0.000000146 -0.000000422 -0.000002008 29 6 0.000000075 0.000001709 -0.000000594 30 6 -0.000000157 0.000000792 -0.000000852 31 6 -0.000000358 0.000001582 -0.000000863 32 1 0.000000213 -0.000001255 -0.000001707 33 1 0.000000265 -0.000001251 0.000001282 34 1 0.000000394 -0.000002186 0.000000936 35 1 -0.000000304 0.000001750 -0.000002114 36 1 -0.000000241 0.000001318 -0.000002431 37 1 0.000000051 0.000000585 -0.000003578 38 1 -0.000000261 0.000001221 0.000001739 39 1 -0.000000600 0.000002575 0.000000743 40 1 0.000000300 -0.000001232 -0.000000130 41 1 -0.000000626 0.000003130 0.000000916 42 1 0.000000416 -0.000002661 0.000003235 43 1 0.000000734 -0.000003349 -0.000001930 44 1 -0.000000421 0.000001116 0.000005482 45 1 0.000000492 -0.000002326 -0.000001904 46 1 -0.000000390 0.000001626 -0.000000733 47 1 0.000000221 -0.000001193 -0.000001677 48 1 -0.000000547 0.000002738 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000091 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.00D-11 DEPred=-2.37D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.37493908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44647 0.55353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00001 -2.80664 D6 -0.72664 0.00000 0.00000 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0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.413862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704279 2.570920 2 9 0 -3.564820 -1.109986 1.739310 3 9 0 -6.999550 -1.094726 -1.432818 4 8 0 -0.861948 0.278067 -1.256850 5 7 0 -2.124837 2.034348 0.723238 6 7 0 1.547884 -1.024378 0.235681 7 7 0 -1.821425 2.733848 -0.390118 8 7 0 -3.503562 3.733392 0.726725 9 7 0 8.642976 0.946346 -1.673447 10 6 0 -1.552120 -0.212993 -0.137300 11 6 0 -0.886020 -1.565476 0.263593 12 6 0 -1.425659 0.802114 1.021573 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803083 -2.517105 -0.931034 15 6 0 0.477278 -1.386076 0.874177 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505739 -0.250983 -1.770247 18 6 0 2.648436 -0.970086 1.060239 19 6 0 -5.297761 -1.109810 0.177558 20 6 0 -4.837585 -0.460822 -2.112656 21 6 0 -3.129645 2.640724 1.372361 22 6 0 2.400714 -1.306942 2.367876 23 6 0 -5.712831 -0.887142 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678054 3.740846 -0.344509 26 6 0 5.121885 -0.592221 1.253820 27 6 0 4.010140 -0.145525 -0.841781 28 6 0 6.330830 -0.203696 0.702311 29 6 0 5.214315 0.244646 -1.404735 30 6 0 6.383950 0.218546 -0.633790 31 6 0 7.629341 0.619715 -1.207269 32 1 0 -1.530002 -2.010455 1.028553 33 1 0 -0.367223 1.031182 1.170266 34 1 0 -1.840324 0.404090 1.947704 35 1 0 -0.145410 -2.104227 -1.697327 36 1 0 -1.793418 -2.677833 -1.364713 37 1 0 -0.405315 -3.484078 -0.612461 38 1 0 -1.056708 1.232908 -1.319135 39 1 0 -2.797719 0.074436 -2.524079 40 1 0 -5.986095 -1.444436 0.944383 41 1 0 -5.196001 -0.299719 -3.123038 42 1 0 -3.543987 2.261821 2.296361 43 1 0 3.083539 -1.339300 3.204854 44 1 0 -2.698153 4.503509 -1.110931 45 1 0 5.101922 -0.923685 2.286731 46 1 0 3.099322 -0.127573 -1.429626 47 1 0 7.236906 -0.227427 1.298222 48 1 0 5.255676 0.571048 -2.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804414 7 N 5.922091 4.727467 6.523663 2.775370 1.349415 8 N 7.145106 4.948473 6.340054 4.780373 2.188069 9 N 9.346512 12.841562 15.776961 9.537490 11.084838 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377394 2.814713 5.019897 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793659 6.066200 4.199684 1.341154 22 C 1.711045 6.001791 10.141759 5.127948 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123665 5.183636 6.606416 25 C 7.063495 5.353432 6.575904 4.015152 2.087647 26 C 4.700494 8.715655 12.425769 6.547299 7.726277 27 C 4.971126 8.060537 11.066327 4.908050 6.696198 28 C 6.074675 9.991028 13.529662 7.470372 8.746861 29 C 6.288426 9.423018 12.287116 6.078154 7.848214 30 C 6.761767 10.313808 13.471496 7.272880 8.805573 31 C 8.186359 11.703993 14.730738 8.498304 10.043507 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933130 2.526415 5.187009 36 H 4.785423 3.902688 5.441937 3.101067 5.164690 37 H 3.825409 4.598871 7.061581 3.844150 5.932442 38 H 5.198050 4.597158 6.383430 0.976490 2.440182 39 H 6.457645 4.490856 4.495906 2.322617 3.852154 40 H 6.933468 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850983 3.417575 6.092135 4.873799 2.130833 43 H 2.446576 6.811834 11.101194 6.171672 6.683344 44 H 7.998417 6.355023 7.067239 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040520 7.963700 46 H 4.900507 7.444332 10.145078 3.985731 6.049839 47 H 6.774614 10.846694 14.521966 8.507370 9.648236 48 H 7.112147 9.903591 12.408738 6.237584 8.161482 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693259 12.691211 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577102 2.425098 3.605136 10.424076 1.545775 13 C 4.665948 3.410363 4.382624 11.816241 1.533407 14 C 3.019355 5.376069 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650959 12.916642 2.574844 17 C 5.491902 3.694711 4.702140 12.207958 2.546485 18 C 1.376248 5.983504 7.751194 6.861506 4.433053 19 C 6.846425 5.213527 5.193971 14.212605 3.864356 20 C 6.826895 4.719139 5.237664 13.560920 3.841579 21 C 6.050148 2.196917 1.323096 12.277723 3.593238 22 C 2.313746 6.462273 7.934659 7.770163 4.805989 23 C 7.388677 5.366281 5.446552 14.482746 4.329510 24 C 2.452232 6.701663 8.602784 5.392138 5.542897 25 C 6.395509 1.322852 1.352428 11.736312 4.116249 26 C 3.741237 7.872409 9.663700 4.830545 6.827984 27 C 2.827723 6.519352 8.600112 4.831875 5.607101 28 C 4.875227 8.733947 10.593230 3.508965 7.927543 29 C 4.212375 7.531748 9.628907 3.510029 6.899309 30 C 5.068370 8.585704 10.581495 2.591095 7.963287 31 C 6.462915 9.718759 11.720787 1.162525 9.281027 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960813 2.729207 4.163567 9.448681 2.159093 34 H 4.056044 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284391 7.157584 9.302811 2.826532 36 H 4.057027 5.498810 6.957191 11.052073 2.764092 37 H 3.253376 6.381019 7.967711 10.130445 3.498705 38 H 3.781097 1.923716 4.052784 9.710382 1.932044 39 H 5.263832 3.546747 4.945089 11.505360 2.707553 40 H 7.578888 6.048423 5.746324 15.052528 4.727222 41 H 7.568759 5.297088 5.826749 13.970371 4.711690 42 H 6.400989 3.226019 2.151955 12.884561 4.001868 43 H 3.357589 7.319360 8.675437 7.741404 5.824766 44 H 7.099277 2.102362 2.149127 11.899203 4.950428 45 H 4.104648 8.275011 9.908398 5.631970 7.117393 46 H 2.446317 5.786368 7.947010 5.651978 4.828386 47 H 5.842012 9.678482 11.461778 3.490787 8.905499 48 H 4.841936 7.678472 9.835818 3.492843 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485910 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.565999 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698391 8.332605 6.601819 4.727231 27 C 5.216368 5.823918 7.054964 5.366515 4.118810 28 C 7.357299 7.827944 9.436252 7.675441 5.974248 29 C 6.578294 7.091333 8.324565 6.637827 5.503837 30 C 7.539263 8.004423 9.437794 7.695816 6.303773 31 C 8.913465 9.327060 10.736870 9.001207 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761543 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352986 6.869376 8.599111 6.911012 4.857618 46 H 4.562620 5.229546 6.210451 4.602958 3.710317 47 H 8.297154 8.727917 10.419693 8.651800 6.871307 48 H 7.041765 7.527664 8.575425 6.965465 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820673 4.493860 4.968097 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871494 4.318854 7.248289 5.537534 5.044198 26 C 9.122904 9.148624 2.509623 10.487863 10.513871 27 C 8.113226 7.573745 2.480287 9.413072 8.944092 28 C 10.318470 10.142676 3.778293 11.675639 11.520576 29 C 9.433837 8.741773 3.759709 10.716434 10.101462 30 C 10.463312 9.965839 4.270439 11.784956 11.338935 31 C 11.808583 11.183250 5.698990 13.115600 12.546376 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743500 34 H 2.891718 4.126244 4.777543 4.168834 5.120368 35 H 4.553599 3.838182 4.086076 5.572323 4.988967 36 H 3.356482 2.997683 5.341054 4.137356 3.839468 37 H 4.534306 4.626662 4.294587 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780476 7.093611 4.351200 5.340937 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757951 4.867452 7.953630 6.318822 5.497746 45 H 9.245016 9.539572 2.743362 10.613042 10.879461 46 H 7.351401 6.614989 2.666938 8.605744 7.973210 47 H 11.249332 11.172309 4.654271 12.615561 12.549180 48 H 9.774634 8.825230 4.627522 11.002003 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816101 2.537485 9.796366 0.000000 25 C 2.088504 7.657094 5.589255 7.943990 0.000000 26 C 8.863055 3.026007 11.097042 1.402629 9.064722 27 C 7.977603 3.773731 9.755371 1.402182 7.751329 28 C 9.901530 4.408750 12.200889 2.424060 9.890159 29 C 9.114556 4.955439 10.989123 2.424701 8.696953 30 C 10.019985 5.215677 12.157199 2.801044 9.726778 31 C 11.246989 6.620590 13.427236 4.229613 10.804083 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646958 3.869982 34 H 2.644976 4.592448 5.110263 6.042228 4.134003 35 H 6.390868 4.862539 5.727410 4.886715 6.512241 36 H 6.128958 5.779473 4.315678 6.388857 6.559180 37 H 6.991044 4.636392 5.931114 5.351705 7.578699 38 H 3.677386 5.656735 5.119684 5.614996 3.141403 39 H 4.677420 7.270704 3.372761 7.413557 4.267015 40 H 5.003099 8.507868 2.161972 9.978245 6.284229 41 H 5.755401 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934022 5.131896 8.204524 3.148262 43 H 7.602780 1.080661 9.815389 2.947049 8.461785 44 H 3.134150 8.477139 6.176378 8.508767 1.081417 45 H 9.016639 2.729468 11.340674 2.164275 9.445068 46 H 7.369846 4.037324 8.850017 2.145964 7.037060 47 H 10.756262 5.069346 13.191306 3.407429 10.805193 48 H 9.440330 5.897363 11.142513 3.408302 8.796391 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805125 6.137531 8.072391 7.516128 8.388234 33 H 5.724747 4.959262 6.826992 6.197003 7.035150 34 H 7.067281 6.504709 8.287833 7.812311 8.621904 35 H 6.224132 4.673015 7.163237 5.859135 7.011343 36 H 7.682962 6.353529 8.740558 7.592813 8.705895 37 H 6.511204 5.540286 7.606917 6.790532 7.733305 38 H 6.937305 5.272656 7.792676 6.348994 7.540691 39 H 8.799834 7.016086 9.685937 8.091638 9.375341 40 H 11.144921 10.237299 12.381627 11.568083 12.580706 41 H 11.211655 9.485829 12.145384 10.565206 11.855810 42 H 9.183125 8.526904 10.302028 9.719824 10.551052 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628682 8.166221 10.342542 8.990628 10.053516 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352665 3.259402 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524661 1.776397 37 H 9.041605 2.475765 4.854600 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460235 3.479937 39 H 10.524016 4.309881 4.524474 4.584989 3.530557 40 H 13.938093 4.492687 6.144220 4.648776 6.444188 41 H 13.000190 5.796713 6.597034 6.121139 5.549538 42 H 11.824348 4.890380 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654727 5.372546 5.919679 44 H 11.034051 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914351 7.076207 6.693347 46 H 4.596625 5.569428 4.485430 6.007422 3.808820 47 H 2.673788 8.950452 7.708647 9.122321 8.185004 48 H 2.674431 8.045497 6.697156 8.343852 6.072739 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150831 4.694774 2.413518 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500100 4.298667 42 H 6.392819 7.164347 4.507442 5.345860 4.639836 43 H 6.815961 5.598577 6.650141 8.331177 9.347676 44 H 7.242557 8.325090 3.665314 4.650118 7.100206 45 H 7.997237 6.729829 7.455326 9.302929 11.181110 46 H 5.517875 4.921012 4.374437 6.001144 9.482344 47 H 9.728436 8.524086 8.818570 10.742198 13.283602 48 H 7.835686 7.198978 6.444938 8.069146 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597205 0.000000 44 H 5.775709 4.165362 9.283985 0.000000 45 H 11.649127 9.214081 2.256005 10.091567 0.000000 46 H 8.468155 7.982840 4.790296 7.426924 4.295989 47 H 13.195831 11.109469 4.703400 11.264598 2.453586 48 H 10.510204 10.134677 6.341533 8.971627 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334052211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000620 -0.000002761 -0.000001936 2 9 0.000000415 -0.000002000 -0.000000337 3 9 -0.000000199 0.000001278 0.000000414 4 8 -0.000000243 0.000001267 0.000000534 5 7 0.000000127 -0.000000862 0.000002630 6 7 0.000000124 -0.000000184 -0.000001380 7 7 -0.000000192 0.000000386 0.000003319 8 7 0.000000011 -0.000000910 0.000004823 9 7 -0.000000247 0.000002110 -0.000000778 10 6 0.000000033 0.000000082 0.000000185 11 6 0.000000150 -0.000000360 -0.000001392 12 6 0.000000180 -0.000001176 0.000001275 13 6 -0.000000013 0.000000394 0.000000290 14 6 -0.000000103 0.000000922 -0.000002432 15 6 0.000000128 -0.000000962 -0.000001385 16 6 -0.000000019 -0.000000706 0.000000076 17 6 -0.000000459 0.000001751 0.000000424 18 6 0.000000343 -0.000001080 -0.000001403 19 6 0.000000083 -0.000000371 -0.000000047 20 6 -0.000000496 0.000002041 0.000000677 21 6 0.000000121 -0.000001524 0.000003634 22 6 0.000000533 -0.000002449 -0.000001842 23 6 -0.000000159 0.000001001 0.000000351 24 6 0.000000161 -0.000000404 -0.000001330 25 6 -0.000000136 0.000000154 0.000004685 26 6 0.000000264 -0.000001186 -0.000001616 27 6 -0.000000143 0.000001011 -0.000000923 28 6 0.000000147 -0.000000517 -0.000001539 29 6 -0.000000182 0.000001646 -0.000000687 30 6 0.000000061 0.000000955 -0.000001152 31 6 -0.000000747 0.000001364 -0.000000626 32 1 0.000000275 -0.000001162 -0.000001723 33 1 0.000000229 -0.000001289 0.000001267 34 1 0.000000383 -0.000002179 0.000000930 35 1 -0.000000278 0.000001792 -0.000002126 36 1 -0.000000204 0.000001379 -0.000002384 37 1 -0.000000017 0.000000629 -0.000003533 38 1 -0.000000343 0.000001389 0.000001631 39 1 -0.000000498 0.000002579 0.000000753 40 1 0.000000266 -0.000001224 -0.000000195 41 1 -0.000000629 0.000003132 0.000000876 42 1 0.000000410 -0.000002593 0.000003266 43 1 0.000000706 -0.000003341 -0.000002012 44 1 -0.000000390 0.000001064 0.000005471 45 1 0.000000513 -0.000002261 -0.000001982 46 1 -0.000000291 0.000001590 -0.000000706 47 1 0.000000259 -0.000001145 -0.000001655 48 1 -0.000000552 0.000002731 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000042 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 3.37D-11 DEPred=-2.41D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.27405175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58927 0.41073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 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 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.774467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704291 2.570915 2 9 0 -3.564818 -1.109985 1.739311 3 9 0 -6.999553 -1.094719 -1.432812 4 8 0 -0.861949 0.278066 -1.256853 5 7 0 -2.124833 2.034346 0.723238 6 7 0 1.547883 -1.024379 0.235678 7 7 0 -1.821424 2.733846 -0.390118 8 7 0 -3.503555 3.733392 0.726731 9 7 0 8.642974 0.946353 -1.673442 10 6 0 -1.552119 -0.212994 -0.137303 11 6 0 -0.886020 -1.565479 0.263588 12 6 0 -1.425656 0.802111 1.021571 13 6 0 -3.028448 -0.454667 -0.474033 14 6 0 -0.803085 -2.517106 -0.931040 15 6 0 0.477277 -1.386081 0.874172 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505741 -0.250982 -1.770246 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109806 0.177561 20 6 0 -4.837589 -0.460818 -2.112653 21 6 0 -3.129638 2.640723 1.372365 22 6 0 2.400713 -1.306952 2.367873 23 6 0 -5.712833 -0.887137 -1.126573 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678050 3.740846 -0.344506 26 6 0 5.121880 -0.592201 1.253827 27 6 0 4.010143 -0.145543 -0.841787 28 6 0 6.330825 -0.203674 0.702319 29 6 0 5.214318 0.244629 -1.404739 30 6 0 6.383949 0.218549 -0.633788 31 6 0 7.629340 0.619721 -1.207265 32 1 0 -1.530003 -2.010458 1.028547 33 1 0 -0.367219 1.031179 1.170263 34 1 0 -1.840319 0.404086 1.947702 35 1 0 -0.145410 -2.104227 -1.697332 36 1 0 -1.793419 -2.677831 -1.364720 37 1 0 -0.405318 -3.484080 -0.612469 38 1 0 -1.056709 1.232907 -1.319137 39 1 0 -2.797722 0.074437 -2.524080 40 1 0 -5.986095 -1.444431 0.944387 41 1 0 -5.196006 -0.299714 -3.123035 42 1 0 -3.543977 2.261821 2.296367 43 1 0 3.083538 -1.339315 3.204851 44 1 0 -2.698151 4.503510 -1.110927 45 1 0 5.101914 -0.923648 2.286744 46 1 0 3.099328 -0.127607 -1.429637 47 1 0 7.236898 -0.227388 1.298236 48 1 0 5.255682 0.571017 -2.438507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329911 8.709046 3.119504 4.804410 7 N 5.922095 4.727466 6.523661 2.775370 1.349415 8 N 7.145108 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841558 15.776963 9.537490 11.084831 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377396 2.814712 5.019897 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251817 9.965666 4.387436 5.650158 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395309 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001787 10.141758 5.127951 5.860858 23 C 7.489514 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630063 11.123666 5.183637 6.606411 25 C 7.063499 5.353430 6.575902 4.015152 2.087647 26 C 4.700494 8.715648 12.425768 6.547296 7.726262 27 C 4.971127 8.060537 11.066330 4.908055 6.696204 28 C 6.074675 9.991021 13.529661 7.470370 8.746846 29 C 6.288426 9.423018 12.287119 6.078159 7.848217 30 C 6.761767 10.313805 13.471498 7.272880 8.805567 31 C 8.186359 11.703989 14.730740 8.498304 10.043500 32 H 2.768739 2.335917 6.067359 3.302529 4.099693 33 H 3.269600 3.890121 7.435274 2.588982 2.072531 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379226 4.948877 6.933135 2.526414 5.187009 36 H 4.785422 3.902692 5.441940 3.101065 5.164690 37 H 3.825407 4.598873 7.061582 3.844149 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447363 42 H 5.850983 3.417575 6.092137 4.873800 2.130833 43 H 2.446576 6.811830 11.101192 6.171676 6.683346 44 H 7.998421 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686003 12.661354 7.040516 7.963677 46 H 4.900508 7.444336 10.145083 3.985742 6.049856 47 H 6.774614 10.846686 14.521964 8.507366 9.648215 48 H 7.112148 9.903593 12.408743 6.237590 8.161493 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607157 10.693254 12.691202 0.000000 10 C 3.226062 2.969900 4.486493 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577098 2.425098 3.605136 10.424069 1.545775 13 C 4.665948 3.410362 4.382625 11.816240 1.533407 14 C 3.019357 5.376068 7.007815 10.088346 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516727 4.293473 4.650958 12.916640 2.574844 17 C 5.491903 3.694710 4.702142 12.207959 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193971 14.212604 3.864356 20 C 6.826896 4.719138 5.237666 13.560922 3.841579 21 C 6.050144 2.196917 1.323096 12.277713 3.593239 22 C 2.313746 6.462275 7.934658 7.770163 4.805990 23 C 7.388678 5.366279 5.446552 14.482746 4.329510 24 C 2.452232 6.701661 8.602778 5.392137 5.542896 25 C 6.395507 1.322852 1.352428 11.736305 4.116249 26 C 3.741238 7.872396 9.663681 4.830544 6.827980 27 C 2.827722 6.519361 8.600120 4.831874 5.607104 28 C 4.875228 8.733934 10.593212 3.508965 7.927539 29 C 4.212375 7.531754 9.628913 3.510028 6.899311 30 C 5.068370 8.585700 10.581488 2.591095 7.963285 31 C 6.462915 9.718754 11.720778 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960808 2.729208 4.163567 9.448673 2.159093 34 H 4.056040 3.300537 3.916810 11.104332 2.193421 35 H 2.787444 5.284391 7.157585 9.302812 2.826532 36 H 4.057029 5.498808 6.957192 11.052074 2.764092 37 H 3.253379 6.381019 7.967712 10.130449 3.498705 38 H 3.781097 1.923716 4.052784 9.710381 1.932044 39 H 5.263834 3.546747 4.945091 11.505362 2.707553 40 H 7.578888 6.048421 5.746323 15.052526 4.727222 41 H 7.568760 5.297087 5.826752 13.970375 4.711690 42 H 6.400984 3.226019 2.151955 12.884550 4.001869 43 H 3.357589 7.319364 8.675438 7.741405 5.824767 44 H 7.099275 2.102362 2.149127 11.899198 4.950428 45 H 4.104650 8.274990 9.908369 5.631970 7.117387 46 H 2.446315 5.786390 7.947031 5.651977 4.828393 47 H 5.842013 9.678462 11.461751 3.490787 8.905493 48 H 4.841935 7.678487 9.835832 3.492842 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443017 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565994 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166256 6.698379 8.332602 6.601826 4.727232 27 C 5.216367 5.823922 7.054967 5.366511 4.118810 28 C 7.357299 7.827932 9.436249 7.675448 5.974248 29 C 6.578293 7.091335 8.324567 6.637824 5.503836 30 C 7.539263 8.004417 9.437794 7.695818 6.303773 31 C 8.913465 9.327053 10.736870 9.001209 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615288 6.464017 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869358 8.599106 6.911024 4.857620 46 H 4.562618 5.229558 6.210457 4.602948 3.710316 47 H 8.297155 8.727901 10.419689 8.651809 6.871308 48 H 7.041764 7.527671 8.575430 6.965458 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736471 4.287123 6.820669 4.493861 4.968099 22 C 6.653916 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791935 1.469603 9.262375 9.160181 25 C 4.871493 4.318854 7.248287 5.537532 5.044198 26 C 9.122900 9.148623 2.509623 10.487859 10.513870 27 C 8.113228 7.573749 2.480287 9.413074 8.944097 28 C 10.318466 10.142675 3.778293 11.675636 11.520576 29 C 9.433838 8.741777 3.759709 10.716436 10.101467 30 C 10.463311 9.965841 4.270439 11.784955 11.338937 31 C 11.808581 11.183251 5.698989 13.115599 12.546378 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487856 3.620959 5.466216 5.743500 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553602 3.838185 4.086077 5.572326 4.988970 36 H 3.356485 2.997682 5.341055 4.137360 3.839469 37 H 4.534307 4.626661 4.294590 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780479 7.093605 4.351202 5.340940 43 H 7.572332 8.327944 2.219236 8.914220 9.580806 44 H 5.757949 4.867452 7.953629 6.318820 5.497745 45 H 9.245009 9.539570 2.743362 10.613037 10.879459 46 H 7.351406 6.614996 2.666937 8.605748 7.973217 47 H 11.249326 11.172307 4.654271 12.615556 12.549178 48 H 9.774637 8.825236 4.627522 11.002007 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036207 8.844039 0.000000 24 C 7.816095 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589254 7.943986 0.000000 26 C 8.863036 3.026007 11.097040 1.402629 9.064705 27 C 7.977608 3.773732 9.755374 1.402182 7.751338 28 C 9.901512 4.408750 12.200888 2.424060 9.890143 29 C 9.114559 4.955440 10.989127 2.424701 8.696960 30 C 10.019976 5.215677 12.157200 2.801044 9.726772 31 C 11.246980 6.620590 13.427237 4.229613 10.804076 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646951 3.869983 34 H 2.644976 4.592445 5.110263 6.042222 4.134002 35 H 6.390870 4.862538 5.727414 4.886717 6.512241 36 H 6.128959 5.779473 4.315681 6.388859 6.559179 37 H 6.991044 4.636392 5.931115 5.351709 7.578699 38 H 3.677386 5.656739 5.119683 5.614996 3.141403 39 H 4.677422 7.270706 3.372761 7.413560 4.267016 40 H 5.003099 8.507865 2.161972 9.978243 6.284227 41 H 5.755404 9.427340 2.144303 9.832595 5.512391 42 H 1.081213 6.934018 5.131899 8.204516 3.148262 43 H 7.602780 1.080661 9.815387 2.947049 8.461788 44 H 3.134150 8.477142 6.176376 8.508765 1.081417 45 H 9.016612 2.729467 11.340671 2.164276 9.445043 46 H 7.369863 4.037325 8.850023 2.145964 7.037083 47 H 10.756237 5.069345 13.191304 3.407429 10.805169 48 H 9.440341 5.897364 11.142518 3.408302 8.796407 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724731 4.959266 6.826978 6.197003 7.035143 34 H 7.067268 6.504710 8.287820 7.812311 8.621897 35 H 6.224139 4.673010 7.163243 5.859132 7.011344 36 H 7.682969 6.353525 8.740564 7.592810 8.705897 37 H 6.511217 5.540281 7.606928 6.790529 7.733309 38 H 6.937300 5.272664 7.792670 6.349000 7.540691 39 H 8.799835 7.016091 9.685937 8.091643 9.375343 40 H 11.144917 10.237300 12.381624 11.568085 12.580705 41 H 11.211656 9.485834 12.145385 10.565212 11.855813 42 H 9.183105 8.526907 10.302009 9.719825 10.551042 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628666 8.166232 10.342526 8.990637 10.053511 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352657 3.259403 0.000000 34 H 9.983725 2.602147 1.779799 0.000000 35 H 8.252684 3.058808 4.254770 4.738210 0.000000 36 H 9.984339 2.498500 4.713485 4.524661 1.776397 37 H 9.041609 2.475764 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460235 3.479937 39 H 10.524018 4.309879 4.524474 4.584989 3.530559 40 H 13.938091 4.492686 6.144220 4.648776 6.444192 41 H 13.000193 5.796711 6.597035 6.121139 5.549542 42 H 11.824337 4.890381 3.588090 2.544640 6.823655 43 H 6.630905 5.145045 4.654729 5.372545 5.919678 44 H 11.034045 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914330 7.076188 6.693358 46 H 4.596624 5.569426 4.485444 6.007431 3.808807 47 H 2.673788 8.950453 7.708629 9.122304 8.185012 48 H 2.674430 8.045496 6.697162 8.343856 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413518 0.000000 40 H 4.942851 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507442 5.345863 4.639837 43 H 6.815960 5.598576 6.650145 8.331180 9.347673 44 H 7.242555 8.325090 3.665314 4.650118 7.100204 45 H 7.997248 6.729848 7.455317 9.302927 11.181104 46 H 5.517865 4.920998 4.374454 6.001152 9.482348 47 H 9.728445 8.524101 8.818561 10.742197 13.283597 48 H 7.835679 7.198969 6.444949 8.069154 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597202 0.000000 44 H 5.775709 4.165362 9.283989 0.000000 45 H 11.649127 9.214052 2.256002 10.091543 0.000000 46 H 8.468163 7.982855 4.790298 7.426949 4.295989 47 H 13.195831 11.109442 4.703399 11.264575 2.453585 48 H 10.510211 10.134686 6.341535 8.971646 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334730112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000572 -0.000002758 -0.000001856 2 9 0.000000378 -0.000001997 -0.000000384 3 9 -0.000000300 0.000001259 0.000000386 4 8 -0.000000259 0.000001301 0.000000585 5 7 0.000000054 -0.000000903 0.000002785 6 7 0.000000034 -0.000000253 -0.000001298 7 7 -0.000000131 0.000000269 0.000003424 8 7 0.000000018 -0.000000951 0.000004822 9 7 -0.000000403 0.000002052 -0.000000708 10 6 -0.000000065 0.000000065 0.000000192 11 6 0.000000102 -0.000000353 -0.000001364 12 6 0.000000197 -0.000001153 0.000001250 13 6 -0.000000146 0.000000370 0.000000202 14 6 -0.000000113 0.000000947 -0.000002428 15 6 0.000000307 -0.000000900 -0.000001542 16 6 0.000000224 -0.000000636 -0.000000015 17 6 -0.000000318 0.000001740 0.000000629 18 6 0.000000203 -0.000001071 -0.000001563 19 6 0.000000080 -0.000000404 0.000000058 20 6 -0.000000384 0.000002085 0.000000596 21 6 0.000000253 -0.000001574 0.000003500 22 6 0.000000548 -0.000002457 -0.000001768 23 6 -0.000000219 0.000000984 0.000000346 24 6 0.000000100 -0.000000410 -0.000001333 25 6 -0.000000267 0.000000338 0.000004662 26 6 0.000000364 -0.000001190 -0.000001562 27 6 -0.000000185 0.000001039 -0.000000995 28 6 0.000000166 -0.000000550 -0.000001483 29 6 -0.000000286 0.000001652 -0.000000721 30 6 -0.000000128 0.000000875 -0.000001023 31 6 -0.000000254 0.000001531 -0.000000854 32 1 0.000000302 -0.000001163 -0.000001737 33 1 0.000000207 -0.000001281 0.000001272 34 1 0.000000403 -0.000002149 0.000000900 35 1 -0.000000286 0.000001778 -0.000002121 36 1 -0.000000179 0.000001375 -0.000002377 37 1 -0.000000009 0.000000617 -0.000003543 38 1 -0.000000313 0.000001352 0.000001599 39 1 -0.000000546 0.000002573 0.000000771 40 1 0.000000239 -0.000001240 -0.000000181 41 1 -0.000000660 0.000003131 0.000000857 42 1 0.000000417 -0.000002584 0.000003228 43 1 0.000000738 -0.000003335 -0.000001966 44 1 -0.000000381 0.000001074 0.000005461 45 1 0.000000505 -0.000002303 -0.000001957 46 1 -0.000000300 0.000001617 -0.000000679 47 1 0.000000273 -0.000001179 -0.000001663 48 1 -0.000000551 0.000002768 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000019 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.18D-11 DEPred=-7.77D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.14719257D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10650 D14 -2.09125 -0.00000 0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 -0.00000 0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 -0.00000 -0.00000 -2.93882 D38 -0.89005 -0.00000 0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12604 0.00000 0.00000 -0.00000 -0.00000 1.12604 D55 -0.97612 0.00000 0.00000 -0.00000 -0.00000 -0.97612 D56 -3.06562 0.00000 0.00000 -0.00000 -0.00000 -3.06562 D57 -1.06837 -0.00000 0.00000 -0.00000 -0.00000 -1.06837 D58 3.11265 -0.00000 0.00000 -0.00000 -0.00000 3.11265 D59 1.02316 -0.00000 0.00000 -0.00000 -0.00000 1.02315 D60 -3.11750 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06352 0.00000 0.00000 -0.00000 -0.00000 1.06351 D62 -1.02598 0.00000 0.00000 -0.00000 -0.00000 -1.02598 D63 1.92544 0.00000 0.00000 -0.00001 -0.00001 1.92544 D64 -1.24355 0.00000 0.00000 -0.00001 -0.00001 -1.24355 D65 -2.17936 0.00000 0.00000 -0.00001 -0.00001 -2.17937 D66 0.93484 -0.00000 0.00000 -0.00001 -0.00001 0.93483 D67 -0.11274 0.00000 0.00000 -0.00001 -0.00001 -0.11275 D68 3.00145 -0.00000 0.00000 -0.00001 -0.00001 3.00145 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05335 0.00000 0.00000 0.00003 0.00003 -3.05331 D90 0.08875 0.00000 0.00000 0.00003 0.00003 0.08878 D91 0.09214 0.00000 0.00000 0.00003 0.00003 0.09218 D92 -3.04894 0.00000 0.00000 0.00003 0.00003 -3.04891 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D102 0.01130 0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.581156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704267 2.570925 2 9 0 -3.564823 -1.109987 1.739310 3 9 0 -6.999547 -1.094732 -1.432825 4 8 0 -0.861947 0.278069 -1.256846 5 7 0 -2.124841 2.034348 0.723239 6 7 0 1.547885 -1.024377 0.235682 7 7 0 -1.821428 2.733849 -0.390116 8 7 0 -3.503569 3.733391 0.726723 9 7 0 8.642977 0.946336 -1.673453 10 6 0 -1.552120 -0.212991 -0.137298 11 6 0 -0.886019 -1.565474 0.263596 12 6 0 -1.425663 0.802115 1.021576 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803082 -2.517104 -0.931030 15 6 0 0.477279 -1.386072 0.874179 16 6 0 -3.962272 -0.887631 0.467556 17 6 0 -3.505737 -0.250984 -1.770247 18 6 0 2.648437 -0.970082 1.060241 19 6 0 -5.297761 -1.109813 0.177555 20 6 0 -4.837582 -0.460824 -2.112658 21 6 0 -3.129652 2.640723 1.372360 22 6 0 2.400715 -1.306933 2.367879 23 6 0 -5.712828 -0.887145 -1.126581 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678058 3.740847 -0.344509 26 6 0 5.121889 -0.592233 1.253815 27 6 0 4.010139 -0.145515 -0.841779 28 6 0 6.330834 -0.203711 0.702305 29 6 0 5.214314 0.244654 -1.404734 30 6 0 6.383952 0.218541 -0.633793 31 6 0 7.629343 0.619708 -1.207273 32 1 0 -1.530000 -2.010454 1.028557 33 1 0 -0.367226 1.031186 1.170270 34 1 0 -1.840328 0.404091 1.947706 35 1 0 -0.145411 -2.104224 -1.697324 36 1 0 -1.793417 -2.677835 -1.364707 37 1 0 -0.405310 -3.484075 -0.612457 38 1 0 -1.056707 1.232910 -1.319131 39 1 0 -2.797716 0.074436 -2.524078 40 1 0 -5.986096 -1.444440 0.944378 41 1 0 -5.195996 -0.299721 -3.123042 42 1 0 -3.543996 2.261819 2.296358 43 1 0 3.083539 -1.339286 3.204857 44 1 0 -2.698156 4.503510 -1.110931 45 1 0 5.101928 -0.923706 2.286724 46 1 0 3.099319 -0.127554 -1.429620 47 1 0 7.236912 -0.227451 1.298213 48 1 0 5.255673 0.571063 -2.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064528 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709045 3.119502 4.804418 7 N 5.922086 4.727468 6.523664 2.775370 1.349415 8 N 7.145102 4.948474 6.340053 4.780372 2.188069 9 N 9.346512 12.841565 15.776959 9.537491 11.084846 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662111 2.957581 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915733 4.091198 6.377392 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965666 4.387433 5.650164 19 C 6.530192 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650501 21 C 5.946300 3.793659 6.066199 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127945 5.860858 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630069 11.123665 5.183635 6.606422 25 C 7.063490 5.353433 6.575904 4.015152 2.087647 26 C 4.700494 8.715660 12.425770 6.547300 7.726289 27 C 4.971126 8.060538 11.066325 4.908047 6.696198 28 C 6.074675 9.991033 13.529663 7.470374 8.746873 29 C 6.288426 9.423020 12.287114 6.078152 7.848215 30 C 6.761767 10.313812 13.471495 7.272880 8.805581 31 C 8.186359 11.703996 14.730737 8.498304 10.043514 32 H 2.768741 2.335918 6.067363 3.302529 4.099692 33 H 3.269590 3.890122 7.435275 2.588982 2.072530 34 H 3.396698 2.304288 6.347598 3.352949 2.058642 35 H 4.379231 4.948872 6.933125 2.526414 5.187008 36 H 4.785424 3.902684 5.441935 3.101071 5.164691 37 H 3.825413 4.598872 7.061581 3.844149 5.932442 38 H 5.198046 4.597159 6.383431 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852153 40 H 6.933470 2.570280 2.607772 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850981 3.417574 6.092132 4.873798 2.130833 43 H 2.446576 6.811837 11.101195 6.171669 6.683342 44 H 7.998412 6.355024 7.067241 4.609480 3.128838 45 H 4.431603 8.686019 12.661358 7.040522 7.963715 46 H 4.900507 7.444331 10.145074 3.985725 6.049832 47 H 6.774614 10.846700 14.521967 8.507373 9.648251 48 H 7.112147 9.903591 12.408734 6.237581 8.161480 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693266 12.691221 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424082 1.545775 13 C 4.665948 3.410364 4.382624 11.816241 1.533407 14 C 3.019353 5.376069 7.007814 10.088342 2.549510 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516729 4.293476 4.650959 12.916643 2.574844 17 C 5.491901 3.694711 4.702139 12.207956 2.546485 18 C 1.376248 5.983505 7.751197 6.861506 4.433053 19 C 6.846425 5.213529 5.193971 14.212606 3.864356 20 C 6.826894 4.719139 5.237663 13.560918 3.841579 21 C 6.050153 2.196917 1.323096 12.277733 3.593238 22 C 2.313746 6.462271 7.934659 7.770162 4.805988 23 C 7.388677 5.366282 5.446551 14.482744 4.329510 24 C 2.452232 6.701667 8.602790 5.392137 5.542898 25 C 6.395512 1.322852 1.352428 11.736320 4.116249 26 C 3.741236 7.872419 9.663714 4.830544 6.827988 27 C 2.827723 6.519349 8.600111 4.831874 5.607100 28 C 4.875227 8.733958 10.593245 3.508965 7.927546 29 C 4.212376 7.531747 9.628908 3.510028 6.899309 30 C 5.068371 8.585709 10.581504 2.591095 7.963289 31 C 6.462915 9.718765 11.720796 1.162525 9.281029 32 H 3.327818 4.960441 6.080939 10.933112 2.142563 33 H 2.960818 2.729207 4.163567 9.448690 2.159093 34 H 4.056049 3.300537 3.916810 11.104347 2.193421 35 H 2.787442 5.284390 7.157581 9.302809 2.826531 36 H 4.057026 5.498812 6.957191 11.052071 2.764093 37 H 3.253371 6.381019 7.967711 10.130438 3.498705 38 H 3.781096 1.923716 4.052783 9.710384 1.932044 39 H 5.263831 3.546747 4.945087 11.505357 2.707553 40 H 7.578889 6.048424 5.746324 15.052529 4.727222 41 H 7.568757 5.297088 5.826748 13.970367 4.711690 42 H 6.400994 3.226019 2.151955 12.884573 4.001867 43 H 3.357589 7.319356 8.675436 7.741404 5.824764 44 H 7.099279 2.102362 2.149127 11.899211 4.950429 45 H 4.104647 8.275025 9.908417 5.631970 7.117398 46 H 2.446318 5.786358 7.947001 5.651977 4.828383 47 H 5.842011 9.678496 11.461797 3.490787 8.905503 48 H 4.841936 7.678467 9.835814 3.492842 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428924 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566004 7.039518 5.325341 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166254 6.698401 8.332608 6.601814 4.727230 27 C 5.216368 5.823919 7.054963 5.366516 4.118810 28 C 7.357298 7.827954 9.436254 7.675437 5.974247 29 C 6.578294 7.091335 8.324564 6.637827 5.503837 30 C 7.539263 8.004429 9.437795 7.695814 6.303773 31 C 8.913465 9.327066 10.736871 9.001204 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180702 3.539685 1.090966 2.741553 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219489 2.408448 2.729444 3.778565 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625598 5.710281 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914098 6.384884 5.612517 43 H 4.945662 5.448414 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009817 7.274111 6.979343 45 H 6.352985 6.869388 8.599114 6.911005 4.857617 46 H 4.562621 5.229541 6.210447 4.602963 3.710317 47 H 8.297153 8.727928 10.419696 8.651794 6.871306 48 H 7.041766 7.527664 8.575423 6.965467 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287119 6.820678 4.493859 4.968095 22 C 6.653920 7.288710 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791932 1.469603 9.262377 9.160178 25 C 4.871495 4.318853 7.248291 5.537535 5.044198 26 C 9.122908 9.148624 2.509623 10.487866 10.513871 27 C 8.113226 7.573742 2.480287 9.413071 8.944089 28 C 10.318474 10.142676 3.778293 11.675642 11.520575 29 C 9.433837 8.741770 3.759709 10.716433 10.101459 30 C 10.463314 9.965838 4.270439 11.784957 11.338933 31 C 11.808584 11.183248 5.698989 13.115601 12.546373 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891719 4.126244 4.777547 4.168834 5.120368 35 H 4.553596 3.838177 4.086077 5.572318 4.988962 36 H 3.356479 2.997684 5.341054 4.137353 3.839467 37 H 4.534306 4.626662 4.294584 5.495208 5.570968 38 H 4.016373 2.898826 4.923685 5.070991 4.218227 39 H 3.351364 1.084183 6.602950 3.866716 2.148679 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665857 4.780473 7.093616 4.351198 5.340934 43 H 7.572336 8.327942 2.219235 8.914225 9.580805 44 H 5.757952 4.867453 7.953632 6.318824 5.497746 45 H 9.245020 9.539573 2.743361 10.613046 10.879462 46 H 7.351398 6.614984 2.666938 8.605741 7.973205 47 H 11.249336 11.172310 4.654271 12.615564 12.549180 48 H 9.774632 8.825226 4.627522 11.002001 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816108 2.537485 9.796365 0.000000 25 C 2.088504 7.657092 5.589256 7.943994 0.000000 26 C 8.863069 3.026007 11.097043 1.402629 9.064733 27 C 7.977603 3.773730 9.755369 1.402182 7.751326 28 C 9.901545 4.408750 12.200890 2.424060 9.890171 29 C 9.114559 4.955438 10.989121 2.424701 8.696952 30 C 10.019994 5.215677 12.157198 2.801044 9.726784 31 C 11.246999 6.620590 13.427235 4.229613 10.804090 32 H 4.930571 4.211799 4.837612 5.685543 6.023355 33 H 3.203505 3.816093 6.126254 4.646964 3.869982 34 H 2.644977 4.592450 5.110263 6.042234 4.134003 35 H 6.390867 4.862541 5.727405 4.886715 6.512239 36 H 6.128957 5.779473 4.315676 6.388856 6.559182 37 H 6.991043 4.636392 5.931114 5.351700 7.578699 38 H 3.677385 5.656732 5.119685 5.614996 3.141403 39 H 4.677418 7.270702 3.372761 7.413555 4.267014 40 H 5.003098 8.507870 2.161973 9.978246 6.284230 41 H 5.755399 9.427338 2.144303 9.832590 5.512390 42 H 1.081213 6.934024 5.131893 8.204532 3.148262 43 H 7.602780 1.080661 9.815390 2.947049 8.461782 44 H 3.134150 8.477137 6.176379 8.508771 1.081417 45 H 9.016658 2.729469 11.340676 2.164275 9.445084 46 H 7.369839 4.037324 8.850014 2.145964 7.037049 47 H 10.756281 5.069346 13.191308 3.407429 10.805209 48 H 9.440328 5.897362 11.142509 3.408302 8.796385 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724758 4.959264 6.827004 6.197006 7.035158 34 H 7.067292 6.504711 8.287843 7.812314 8.621911 35 H 6.224129 4.673018 7.163234 5.859137 7.011342 36 H 7.682958 6.353531 8.740554 7.592815 8.705894 37 H 6.511194 5.540286 7.606907 6.790530 7.733298 38 H 6.937309 5.272652 7.792679 6.348991 7.540692 39 H 8.799834 7.016082 9.685936 8.091634 9.375338 40 H 11.144924 10.237298 12.381631 11.568083 12.580708 41 H 11.211654 9.485825 12.145382 10.565202 11.855807 42 H 9.183141 8.526905 10.302044 9.719827 10.551062 43 H 2.918822 4.319600 4.254084 5.319530 5.296677 44 H 9.628693 8.166217 10.342554 8.990627 10.053522 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352673 3.259401 0.000000 34 H 9.983739 2.602146 1.779798 0.000000 35 H 8.252681 3.058808 4.254773 4.738210 0.000000 36 H 9.984336 2.498499 4.713487 4.524660 1.776397 37 H 9.041598 2.475766 4.854601 4.871504 1.774394 38 H 8.708386 4.031755 2.590984 3.460235 3.479936 39 H 10.524013 4.309882 4.524474 4.584988 3.530553 40 H 13.938094 4.492688 6.144220 4.648776 6.444184 41 H 13.000186 5.796715 6.597034 6.121139 5.549533 42 H 11.824358 4.890380 3.588091 2.544640 6.823651 43 H 6.630904 5.145046 4.654725 5.372547 5.919682 44 H 11.034057 6.955122 4.763838 5.186171 7.107919 45 H 4.580171 6.837139 5.914366 7.076221 6.693342 46 H 4.596625 5.569429 4.485426 6.007420 3.808827 47 H 2.673788 8.950450 7.708661 9.122334 8.184999 48 H 2.674430 8.045498 6.697156 8.343852 6.072743 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813902 0.000000 39 H 3.150834 4.694774 2.413518 0.000000 40 H 4.942843 6.142395 6.049012 4.950044 0.000000 41 H 4.508294 6.276449 4.768308 2.500100 4.298667 42 H 6.392817 7.164346 4.507441 5.345857 4.639834 43 H 6.815962 5.598578 6.650136 8.331175 9.347679 44 H 7.242560 8.325091 3.665314 4.650117 7.100208 45 H 7.997230 6.729815 7.455332 9.302929 11.181115 46 H 5.517881 4.921018 4.374428 6.001138 9.482342 47 H 9.728431 8.524073 8.818575 10.742198 13.283606 48 H 7.835689 7.198978 6.444933 8.069142 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472521 7.597207 0.000000 44 H 5.775710 4.165363 9.283981 0.000000 45 H 11.649127 9.214101 2.256007 10.091583 0.000000 46 H 8.468150 7.982834 4.790295 7.426912 4.295988 47 H 13.195830 11.109489 4.703400 11.264615 2.453586 48 H 10.510198 10.134676 6.341531 8.971620 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333718872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2307 2048. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000583 -0.000002832 -0.000001965 2 9 0.000000421 -0.000001995 -0.000000366 3 9 -0.000000156 0.000001277 0.000000440 4 8 -0.000000214 0.000001242 0.000000497 5 7 0.000000151 -0.000000924 0.000002646 6 7 0.000000277 -0.000000220 -0.000001413 7 7 -0.000000082 0.000000358 0.000003238 8 7 -0.000000051 -0.000000909 0.000004776 9 7 -0.000000342 0.000002089 -0.000000740 10 6 0.000000069 0.000000080 0.000000178 11 6 0.000000064 -0.000000348 -0.000001358 12 6 0.000000162 -0.000001141 0.000001301 13 6 -0.000000037 0.000000415 0.000000171 14 6 -0.000000081 0.000000860 -0.000002475 15 6 0.000000140 -0.000000898 -0.000001287 16 6 -0.000000087 -0.000000734 0.000000146 17 6 -0.000000426 0.000001742 0.000000472 18 6 0.000000168 -0.000001085 -0.000001491 19 6 0.000000225 -0.000000376 0.000000092 20 6 -0.000000502 0.000002044 0.000000686 21 6 0.000000132 -0.000001456 0.000003625 22 6 0.000000605 -0.000002403 -0.000001809 23 6 -0.000000261 0.000001022 0.000000196 24 6 0.000000189 -0.000000403 -0.000001284 25 6 -0.000000220 0.000000165 0.000004857 26 6 0.000000227 -0.000001207 -0.000001599 27 6 -0.000000201 0.000001011 -0.000000955 28 6 0.000000118 -0.000000628 -0.000001189 29 6 -0.000000464 0.000001637 -0.000000822 30 6 -0.000000150 0.000000904 -0.000001088 31 6 -0.000000187 0.000001523 -0.000000871 32 1 0.000000285 -0.000001137 -0.000001729 33 1 0.000000212 -0.000001300 0.000001261 34 1 0.000000382 -0.000002174 0.000000920 35 1 -0.000000273 0.000001805 -0.000002123 36 1 -0.000000193 0.000001394 -0.000002373 37 1 -0.000000036 0.000000639 -0.000003519 38 1 -0.000000367 0.000001404 0.000001628 39 1 -0.000000491 0.000002577 0.000000768 40 1 0.000000231 -0.000001235 -0.000000205 41 1 -0.000000645 0.000003132 0.000000863 42 1 0.000000410 -0.000002577 0.000003265 43 1 0.000000707 -0.000003336 -0.000002016 44 1 -0.000000366 0.000001034 0.000005467 45 1 0.000000524 -0.000002252 -0.000002011 46 1 -0.000000256 0.000001589 -0.000000686 47 1 0.000000322 -0.000001132 -0.000001664 48 1 -0.000000517 0.000002757 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001491 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 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.82D-11 DEPred=-3.58D-12 R=-7.87D+00 Trust test=-7.87D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.69707150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.647248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704322 2.570903 2 9 0 -3.564814 -1.109981 1.739312 3 9 0 -6.999559 -1.094704 -1.432799 4 8 0 -0.861950 0.278061 -1.256861 5 7 0 -2.124822 2.034344 0.723238 6 7 0 1.547881 -1.024382 0.235674 7 7 0 -1.821419 2.733843 -0.390120 8 7 0 -3.503540 3.733394 0.726741 9 7 0 8.642969 0.946375 -1.673430 10 6 0 -1.552118 -0.212997 -0.137309 11 6 0 -0.886022 -1.565484 0.263580 12 6 0 -1.425647 0.802106 1.021566 13 6 0 -3.028449 -0.454666 -0.474035 14 6 0 -0.803089 -2.517110 -0.931050 15 6 0 0.477276 -1.386092 0.874165 16 6 0 -3.962271 -0.887622 0.467561 17 6 0 -3.505746 -0.250980 -1.770246 18 6 0 2.648432 -0.970098 1.060234 19 6 0 -5.297762 -1.109796 0.177568 20 6 0 -4.837595 -0.460811 -2.112648 21 6 0 -3.129621 2.640724 1.372373 22 6 0 2.400712 -1.306976 2.367865 23 6 0 -5.712837 -0.887126 -1.126565 24 6 0 3.943314 -0.567492 0.493732 25 6 0 -2.678042 3.740845 -0.344501 26 6 0 5.121870 -0.592165 1.253840 27 6 0 4.010147 -0.145573 -0.841795 28 6 0 6.330815 -0.203633 0.702335 29 6 0 5.214321 0.244605 -1.404745 30 6 0 6.383945 0.218560 -0.633782 31 6 0 7.629335 0.619738 -1.207255 32 1 0 -1.530006 -2.010463 1.028539 33 1 0 -0.367209 1.031170 1.170253 34 1 0 -1.840308 0.404081 1.947698 35 1 0 -0.145408 -2.104235 -1.697338 36 1 0 -1.793424 -2.677827 -1.364733 37 1 0 -0.405332 -3.484088 -0.612477 38 1 0 -1.056711 1.232902 -1.319147 39 1 0 -2.797728 0.074435 -2.524082 40 1 0 -5.986095 -1.444418 0.944396 41 1 0 -5.196015 -0.299707 -3.123029 42 1 0 -3.543954 2.261824 2.296378 43 1 0 3.083537 -1.339351 3.204842 44 1 0 -2.698146 4.503508 -1.110924 45 1 0 5.101899 -0.923586 2.286765 46 1 0 3.099337 -0.127664 -1.429654 47 1 0 7.236882 -0.227318 1.298262 48 1 0 5.255690 0.570969 -2.438520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433135 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601780 4.267223 6.291716 0.000000 5 N 5.064545 3.604547 6.180817 2.932604 0.000000 6 N 2.560083 5.329906 8.709046 3.119504 4.804401 7 N 5.922109 4.727461 6.523656 2.775371 1.349415 8 N 7.145118 4.948468 6.340055 4.780376 2.188069 9 N 9.346513 12.841549 15.776965 9.537487 11.084810 10 C 3.853963 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361971 2.389766 3.834667 12 C 3.662127 2.957578 6.378895 2.404914 1.447844 13 C 5.010135 2.369816 4.135045 2.417318 2.906058 14 C 3.915723 4.091206 6.377400 2.814712 5.019898 15 C 1.747557 4.142850 7.830074 3.017317 4.300357 16 C 5.223594 1.350839 3.588784 3.734226 3.461138 17 C 6.249766 3.613637 3.610052 2.744651 3.653371 18 C 2.535651 6.251811 9.965665 4.387438 5.650150 19 C 6.530185 2.332842 2.342995 4.864172 4.500102 20 C 7.395310 4.108405 2.353318 4.133287 4.650504 21 C 5.946312 3.793656 6.066205 4.199688 1.341154 22 C 1.711045 6.001782 10.141756 5.127957 5.860859 23 C 7.489512 3.588443 1.338851 4.990566 4.983032 24 C 3.976364 7.630055 11.123666 5.183637 6.606398 25 C 7.063511 5.353425 6.575898 4.015154 2.087647 26 C 4.700494 8.715635 12.425765 6.547291 7.726230 27 C 4.971128 8.060535 11.066335 4.908062 6.696208 28 C 6.074675 9.991008 13.529659 7.470364 8.746815 29 C 6.288427 9.423015 12.287124 6.078162 7.848217 30 C 6.761768 10.313796 13.471499 7.272878 8.805549 31 C 8.186359 11.703980 14.730741 8.498301 10.043480 32 H 2.768737 2.335917 6.067356 3.302529 4.099691 33 H 3.269614 3.890120 7.435274 2.588982 2.072531 34 H 3.396707 2.304285 6.347597 3.352949 2.058642 35 H 4.379218 4.948882 6.933147 2.526418 5.187013 36 H 4.785418 3.902699 5.441945 3.101057 5.164688 37 H 3.825397 4.598871 7.061580 3.844151 5.932442 38 H 5.198068 4.597156 6.383425 0.976490 2.440186 39 H 6.457649 4.490856 4.495907 2.322617 3.852159 40 H 6.933462 2.570281 2.607770 5.836894 5.201935 41 H 8.350779 5.192275 2.596473 4.754001 5.447366 42 H 5.850987 3.417576 6.092147 4.873804 2.130833 43 H 2.446576 6.811825 11.101189 6.171684 6.683350 44 H 7.998434 6.355015 7.067230 4.609481 3.128837 45 H 4.431604 8.685987 12.661348 7.040507 7.963633 46 H 4.900508 7.444340 10.145091 3.985757 6.049880 47 H 6.774614 10.846670 14.521959 8.507357 9.648174 48 H 7.112149 9.903593 12.408750 6.237598 8.161503 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.956610 2.253001 0.000000 9 N 7.607157 10.693238 12.691177 0.000000 10 C 3.226059 2.969899 4.486494 10.375144 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577088 2.425098 3.605136 10.424052 1.545775 13 C 4.665946 3.410359 4.382627 11.816237 1.533408 14 C 3.019361 5.376068 7.007817 10.088354 2.549511 15 C 1.297960 4.884288 6.486737 8.866183 2.552973 16 C 5.516724 4.293469 4.650957 12.916635 2.574844 17 C 5.491904 3.694709 4.702147 12.207961 2.546485 18 C 1.376248 5.983500 7.751182 6.861506 4.433050 19 C 6.846422 5.213520 5.193969 14.212601 3.864356 20 C 6.826898 4.719135 5.237670 13.560925 3.841580 21 C 6.050133 2.196917 1.323096 12.277687 3.593241 22 C 2.313746 6.462282 7.934659 7.770164 4.805991 23 C 7.388678 5.366275 5.446553 14.482747 4.329510 24 C 2.452232 6.701653 8.602764 5.392137 5.542892 25 C 6.395500 1.322853 1.352428 11.736286 4.116248 26 C 3.741239 7.872369 9.663643 4.830544 6.827971 27 C 2.827720 6.519371 8.600127 4.831874 5.607106 28 C 4.875229 8.733907 10.593173 3.508965 7.927529 29 C 4.212374 7.531760 9.628914 3.510028 6.899312 30 C 5.068370 8.585686 10.581467 2.591095 7.963280 31 C 6.462915 9.718740 11.720755 1.162525 9.281019 32 H 3.327819 4.960438 6.080938 10.933113 2.142562 33 H 2.960794 2.729210 4.163567 9.448652 2.159093 34 H 4.056028 3.300537 3.916810 11.104313 2.193421 35 H 2.787444 5.284395 7.157592 9.302815 2.826536 36 H 4.057031 5.498802 6.957192 11.052078 2.764089 37 H 3.253391 6.381019 7.967712 10.130468 3.498705 38 H 3.781098 1.923718 4.052787 9.710377 1.932044 39 H 5.263836 3.546748 4.945098 11.505365 2.707553 40 H 7.578886 6.048415 5.746320 15.052523 4.727223 41 H 7.568763 5.297086 5.826758 13.970381 4.711691 42 H 6.400971 3.226019 2.151955 12.884520 4.001872 43 H 3.357589 7.319375 8.675443 7.741406 5.824770 44 H 7.099270 2.102361 2.149127 11.899180 4.950427 45 H 4.104654 8.274952 9.908315 5.631969 7.117375 46 H 2.446311 5.786422 7.947061 5.651977 4.828402 47 H 5.842014 9.678425 11.461698 3.490787 8.905481 48 H 4.841933 7.678505 9.835849 3.492843 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819918 4.485908 17 C 3.567537 3.637309 1.396232 3.625459 4.913843 18 C 3.671718 4.443009 5.903103 4.274512 2.218466 19 C 4.436045 4.400111 2.450217 4.838559 5.823457 20 C 4.741486 4.802046 2.440923 4.679934 6.166445 21 C 4.894420 2.531226 3.605676 6.109154 5.428919 22 C 3.911197 4.571846 6.186971 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176940 6.524522 24 C 4.936745 5.565982 7.039515 5.325350 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166258 6.698353 8.332596 6.601840 4.727233 27 C 5.216366 5.823922 7.054971 5.366507 4.118809 28 C 7.357301 7.827907 9.436243 7.675461 5.974249 29 C 6.578292 7.091331 8.324570 6.637822 5.503836 30 C 7.539264 8.004401 9.437792 7.695825 6.303773 31 C 8.913465 9.327037 10.736867 9.001216 7.714118 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761540 1.089995 2.830886 4.230411 3.119036 35 H 2.164246 4.180703 3.539699 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718583 38 H 3.219491 2.408451 2.729441 3.778563 3.744711 39 H 3.756995 3.870882 2.129759 3.637642 4.940331 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625598 5.710284 3.426300 5.386970 7.024530 42 H 5.083813 2.871087 3.914109 6.384891 5.612509 43 H 4.945661 5.448419 7.188405 5.796428 3.496689 44 H 6.481182 4.457257 5.009812 7.274110 6.979345 45 H 6.352993 6.869323 8.599096 6.911045 4.857622 46 H 4.562615 5.229573 6.210466 4.602933 3.710314 47 H 8.297158 8.727868 10.419680 8.651827 6.871309 48 H 7.041762 7.527675 8.575435 6.965451 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811949 0.000000 19 C 1.384555 2.782601 7.996288 0.000000 20 C 2.757869 1.391076 8.146604 2.424464 0.000000 21 C 3.736472 4.287129 6.820657 4.493862 4.968106 22 C 6.653913 7.288713 1.372863 8.006421 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912107 7.791936 1.469604 9.262372 9.160184 25 C 4.871488 4.318855 7.248282 5.537527 5.044198 26 C 9.122891 9.148621 2.509624 10.487852 10.513869 27 C 8.113230 7.573756 2.480287 9.413076 8.944103 28 C 10.318458 10.142673 3.778294 11.675629 11.520575 29 C 9.433839 8.741783 3.759709 10.716437 10.101473 30 C 10.463306 9.965842 4.270440 11.784952 11.338940 31 C 11.808576 11.183253 5.698990 13.115596 12.546381 32 H 2.737038 3.851302 4.306125 3.966275 4.817532 33 H 4.135216 4.487857 3.620949 5.466216 5.743501 34 H 2.891717 4.126245 4.777526 4.168833 5.120369 35 H 4.553611 3.838195 4.086075 5.572336 4.988982 36 H 3.356491 2.997678 5.341057 4.137367 3.839468 37 H 4.534306 4.626660 4.294599 5.495207 5.570967 38 H 4.016369 2.898821 4.923693 5.070986 4.218221 39 H 3.351364 1.084183 6.602956 3.866715 2.148680 40 H 2.152501 3.865968 8.648321 1.083420 3.410579 41 H 3.841889 2.165504 8.915406 3.400080 1.084108 42 H 3.665866 4.780489 7.093590 4.351208 5.340951 43 H 7.572330 8.327947 2.219236 8.914216 9.580807 44 H 5.757943 4.867451 7.953627 6.318813 5.497741 45 H 9.244997 9.539565 2.743364 10.613027 10.879455 46 H 7.351412 6.615007 2.666937 8.605755 7.973227 47 H 11.249315 11.172303 4.654272 12.615546 12.549176 48 H 9.774641 8.825245 4.627522 11.002011 10.151117 21 22 23 24 25 21 C 0.000000 22 C 6.867308 0.000000 23 C 5.036212 8.844037 0.000000 24 C 7.816077 2.537486 9.796366 0.000000 25 C 2.088503 7.657100 5.589250 7.943976 0.000000 26 C 8.862998 3.026006 11.097036 1.402629 9.064674 27 C 7.977611 3.773733 9.755379 1.402183 7.751350 28 C 9.901472 4.408749 12.200885 2.424060 9.890110 29 C 9.114557 4.955441 10.989131 2.424702 8.696966 30 C 10.019954 5.215678 12.157200 2.801044 9.726756 31 C 11.246955 6.620591 13.427238 4.229613 10.804059 32 H 4.930571 4.211797 4.837606 5.685545 6.023352 33 H 3.203504 3.816096 6.126253 4.646935 3.869984 34 H 2.644976 4.592441 5.110263 6.042206 4.134002 35 H 6.390876 4.862533 5.727426 4.886718 6.512248 36 H 6.128961 5.779472 4.315685 6.388862 6.559175 37 H 6.991044 4.636393 5.931114 5.351724 7.578699 38 H 3.677390 5.656750 5.119679 5.614998 3.141405 39 H 4.677430 7.270709 3.372761 7.413563 4.267020 40 H 5.003099 8.507861 2.161972 9.978240 6.284220 41 H 5.755412 9.427342 2.144303 9.832599 5.512392 42 H 1.081213 6.934010 5.131908 8.204495 3.148261 43 H 7.602780 1.080661 9.815386 2.947049 8.461798 44 H 3.134150 8.477149 6.176370 8.508757 1.081417 45 H 9.016559 2.729465 11.340665 2.164276 9.444997 46 H 7.369887 4.037327 8.850031 2.145964 7.037117 47 H 10.756186 5.069344 13.191298 3.407429 10.805124 48 H 9.440351 5.897366 11.142525 3.408303 8.796428 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805129 6.137529 8.072394 7.516126 8.388235 33 H 5.724700 4.959265 6.826947 6.196998 7.035123 34 H 7.067240 6.504708 8.287792 7.812305 8.621879 35 H 6.224149 4.673002 7.163252 5.859126 7.011347 36 H 7.682981 6.353519 8.740575 7.592806 8.705901 37 H 6.511246 5.540282 7.606957 6.790533 7.733327 38 H 6.937291 5.272676 7.792661 6.349009 7.540689 39 H 8.799834 7.016099 9.685937 8.091650 9.375347 40 H 11.144909 10.237301 12.381616 11.568085 12.580701 41 H 11.211658 9.485842 12.145388 10.565220 11.855818 42 H 9.183063 8.526906 10.301966 9.719818 10.551016 43 H 2.918818 4.319605 4.254082 5.319535 5.296679 44 H 9.628637 8.166246 10.342495 8.990647 10.053498 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352637 3.259403 0.000000 34 H 9.983706 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254767 4.738209 0.000000 36 H 9.984344 2.498503 4.713481 4.524661 1.776397 37 H 9.041627 2.475762 4.854599 4.871500 1.774394 38 H 8.708381 4.031755 2.590989 3.460238 3.479941 39 H 10.524021 4.309876 4.524475 4.584990 3.530568 40 H 13.938088 4.492685 6.144220 4.648776 6.444202 41 H 13.000199 5.796708 6.597036 6.121141 5.549554 42 H 11.824309 4.890381 3.588088 2.544640 6.823661 43 H 6.630906 5.145043 4.654736 5.372543 5.919671 44 H 11.034030 6.955118 4.763840 5.186169 7.107927 45 H 4.580170 6.837149 5.914289 7.076151 6.693373 46 H 4.596625 5.569422 4.485460 6.007442 3.808787 47 H 2.673788 8.950457 7.708591 9.122270 8.185025 48 H 2.674431 8.045493 6.697165 8.343858 6.072721 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979777 4.813904 0.000000 39 H 3.150819 4.694771 2.413514 0.000000 40 H 4.942861 6.142396 6.049008 4.950044 0.000000 41 H 4.508291 6.276448 4.768303 2.500101 4.298667 42 H 6.392827 7.164348 4.507446 5.345872 4.639843 43 H 6.815958 5.598574 6.650159 8.331184 9.347668 44 H 7.242549 8.325090 3.665314 4.650120 7.100195 45 H 7.997267 6.729887 7.455302 9.302924 11.181093 46 H 5.517848 4.920982 4.374481 6.001165 9.482354 47 H 9.728461 8.524137 8.818546 10.742195 13.283587 48 H 7.835668 7.198965 6.444964 8.069164 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217774 0.000000 43 H 10.472526 7.597197 0.000000 44 H 5.775707 4.165362 9.284002 0.000000 45 H 11.649126 9.213995 2.255995 10.091498 0.000000 46 H 8.468174 7.982873 4.790302 7.426987 4.295989 47 H 13.195832 11.109387 4.703396 11.264531 2.453584 48 H 10.510222 10.134692 6.341538 8.971671 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335480143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 868. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3046 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000665 -0.000002514 -0.000001681 2 9 0.000000397 -0.000002017 -0.000000230 3 9 -0.000000438 0.000001262 0.000000315 4 8 -0.000000427 0.000001368 0.000000729 5 7 -0.000000016 -0.000000726 0.000002803 6 7 -0.000000231 -0.000000186 -0.000001124 7 7 -0.000000420 0.000000363 0.000003685 8 7 0.000000222 -0.000000890 0.000004886 9 7 -0.000000500 0.000001978 -0.000000644 10 6 -0.000000163 0.000000069 0.000000224 11 6 0.000000206 -0.000000286 -0.000001504 12 6 0.000000256 -0.000001233 0.000001138 13 6 -0.000000086 0.000000312 0.000000485 14 6 -0.000000172 0.000001137 -0.000002288 15 6 0.000000319 -0.000001070 -0.000001922 16 6 0.000000499 -0.000000507 -0.000000408 17 6 -0.000000285 0.000001769 0.000000671 18 6 0.000000594 -0.000000976 -0.000001441 19 6 -0.000000305 -0.000000408 -0.000000251 20 6 -0.000000326 0.000002094 0.000000507 21 6 0.000000269 -0.000001900 0.000003508 22 6 0.000000416 -0.000002614 -0.000001905 23 6 -0.000000044 0.000000888 0.000000770 24 6 -0.000000021 -0.000000452 -0.000001473 25 6 -0.000000090 0.000000359 0.000004162 26 6 0.000000221 -0.000001143 -0.000001734 27 6 -0.000000133 0.000000950 -0.000000599 28 6 0.000000202 -0.000000459 -0.000001827 29 6 -0.000000162 0.000001683 -0.000000682 30 6 -0.000000231 0.000000760 -0.000000789 31 6 -0.000000111 0.000001654 -0.000000975 32 1 0.000000271 -0.000001255 -0.000001727 33 1 0.000000207 -0.000001245 0.000001289 34 1 0.000000429 -0.000002149 0.000000907 35 1 -0.000000300 0.000001744 -0.000002126 36 1 -0.000000216 0.000001320 -0.000002426 37 1 0.000000058 0.000000564 -0.000003581 38 1 -0.000000218 0.000001228 0.000001676 39 1 -0.000000597 0.000002578 0.000000729 40 1 0.000000317 -0.000001223 -0.000000165 41 1 -0.000000631 0.000003138 0.000000879 42 1 0.000000391 -0.000002650 0.000003259 43 1 0.000000723 -0.000003342 -0.000001948 44 1 -0.000000434 0.000001149 0.000005467 45 1 0.000000514 -0.000002333 -0.000001881 46 1 -0.000000351 0.000001638 -0.000000735 47 1 0.000000249 -0.000001186 -0.000001686 48 1 -0.000000516 0.000002760 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000082 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -5.50D-11 DEPred=-1.65D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.68245220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41471 0.58529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 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0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.167275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704283 2.570917 2 9 0 -3.564820 -1.109988 1.739309 3 9 0 -6.999551 -1.094723 -1.432818 4 8 0 -0.861948 0.278070 -1.256849 5 7 0 -2.124837 2.034346 0.723242 6 7 0 1.547884 -1.024378 0.235679 7 7 0 -1.821426 2.733848 -0.390113 8 7 0 -3.503562 3.733390 0.726733 9 7 0 8.642977 0.946343 -1.673447 10 6 0 -1.552120 -0.212992 -0.137301 11 6 0 -0.886019 -1.565476 0.263589 12 6 0 -1.425659 0.802112 1.021575 13 6 0 -3.028447 -0.454667 -0.474034 14 6 0 -0.803083 -2.517103 -0.931039 15 6 0 0.477278 -1.386078 0.874174 16 6 0 -3.962272 -0.887629 0.467556 17 6 0 -3.505739 -0.250980 -1.770247 18 6 0 2.648436 -0.970087 1.060238 19 6 0 -5.297761 -1.109809 0.177557 20 6 0 -4.837586 -0.460818 -2.112655 21 6 0 -3.129645 2.640721 1.372367 22 6 0 2.400714 -1.306945 2.367874 23 6 0 -5.712831 -0.887139 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678055 3.740847 -0.344501 26 6 0 5.121882 -0.592201 1.253826 27 6 0 4.010145 -0.145545 -0.841788 28 6 0 6.330827 -0.203676 0.702317 29 6 0 5.214320 0.244624 -1.404742 30 6 0 6.383951 0.218544 -0.633791 31 6 0 7.629342 0.619713 -1.207269 32 1 0 -1.530001 -2.010457 1.028549 33 1 0 -0.367222 1.031181 1.170267 34 1 0 -1.840323 0.404086 1.947705 35 1 0 -0.145410 -2.104224 -1.697331 36 1 0 -1.793418 -2.677830 -1.364718 37 1 0 -0.405315 -3.484077 -0.612468 38 1 0 -1.056709 1.232910 -1.319133 39 1 0 -2.797720 0.074440 -2.524079 40 1 0 -5.986095 -1.444436 0.944381 41 1 0 -5.196002 -0.299713 -3.123038 42 1 0 -3.543985 2.261817 2.296367 43 1 0 3.083538 -1.339306 3.204852 44 1 0 -2.698155 4.503511 -1.110922 45 1 0 5.101916 -0.923646 2.286743 46 1 0 3.099329 -0.127609 -1.429638 47 1 0 7.236900 -0.227391 1.298234 48 1 0 5.255684 0.571010 -2.438510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064531 3.604551 6.180817 2.932602 0.000000 6 N 2.560083 5.329913 8.709046 3.119504 4.804414 7 N 5.922091 4.727467 6.523662 2.775370 1.349415 8 N 7.145105 4.948472 6.340053 4.780373 2.188069 9 N 9.346512 12.841562 15.776962 9.537491 11.084840 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387435 5.650160 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793658 6.066199 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127948 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630066 11.123666 5.183636 6.606416 25 C 7.063495 5.353431 6.575902 4.015152 2.087647 26 C 4.700494 8.715651 12.425768 6.547295 7.726267 27 C 4.971127 8.060540 11.066330 4.908056 6.696211 28 C 6.074675 9.991025 13.529661 7.470370 8.746853 29 C 6.288426 9.423021 12.287118 6.078160 7.848225 30 C 6.761768 10.313808 13.471497 7.272881 8.805575 31 C 8.186359 11.703993 14.730739 8.498305 10.043509 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948875 6.933131 2.526415 5.187009 36 H 4.785423 3.902688 5.441938 3.101067 5.164690 37 H 3.825410 4.598872 7.061581 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417575 6.092135 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171673 6.683344 44 H 7.998417 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686007 12.661354 7.040514 7.963680 46 H 4.900508 7.444338 10.145082 3.985743 6.049864 47 H 6.774614 10.846689 14.521964 8.507366 9.648222 48 H 7.112148 9.903596 12.408741 6.237592 8.161502 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693262 12.691214 0.000000 10 C 3.226064 2.969900 4.486492 10.375153 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424077 1.545775 13 C 4.665948 3.410362 4.382624 11.816242 1.533407 14 C 3.019355 5.376069 7.007814 10.088344 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650958 12.916642 2.574844 17 C 5.491903 3.694710 4.702140 12.207959 2.546485 18 C 1.376248 5.983504 7.751193 6.861506 4.433053 19 C 6.846425 5.213526 5.193970 14.212605 3.864356 20 C 6.826896 4.719138 5.237664 13.560921 3.841579 21 C 6.050148 2.196917 1.323096 12.277725 3.593238 22 C 2.313746 6.462273 7.934658 7.770163 4.805989 23 C 7.388678 5.366280 5.446551 14.482746 4.329510 24 C 2.452232 6.701664 8.602784 5.392138 5.542897 25 C 6.395510 1.322852 1.352428 11.736316 4.116249 26 C 3.741238 7.872399 9.663687 4.830544 6.827981 27 C 2.827722 6.519367 8.600128 4.831875 5.607106 28 C 4.875228 8.733939 10.593220 3.508965 7.927540 29 C 4.212375 7.531762 9.628923 3.510029 6.899314 30 C 5.068370 8.585706 10.581498 2.591095 7.963287 31 C 6.462915 9.718762 11.720790 1.162525 9.281028 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448682 2.159093 34 H 4.056044 3.300537 3.916810 11.104340 2.193421 35 H 2.787443 5.284391 7.157584 9.302810 2.826532 36 H 4.057028 5.498809 6.957191 11.052071 2.764092 37 H 3.253376 6.381019 7.967711 10.130444 3.498705 38 H 3.781098 1.923717 4.052784 9.710385 1.932044 39 H 5.263833 3.546747 4.945089 11.505361 2.707553 40 H 7.578889 6.048422 5.746323 15.052528 4.727222 41 H 7.568759 5.297087 5.826750 13.970372 4.711690 42 H 6.400988 3.226019 2.151955 12.884563 4.001868 43 H 3.357589 7.319361 8.675437 7.741405 5.824766 44 H 7.099278 2.102362 2.149127 11.899208 4.950428 45 H 4.104650 8.274992 9.908374 5.631970 7.117388 46 H 2.446315 5.786396 7.947039 5.651977 4.828395 47 H 5.842013 9.678467 11.461759 3.490787 8.905494 48 H 4.841935 7.678495 9.835843 3.492843 7.228860 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443020 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565999 7.039518 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166256 6.698383 8.332603 6.601825 4.727231 27 C 5.216367 5.823928 7.054968 5.366509 4.118809 28 C 7.357299 7.827938 9.436250 7.675446 5.974248 29 C 6.578293 7.091342 8.324568 6.637821 5.503836 30 C 7.539263 8.004423 9.437795 7.695816 6.303773 31 C 8.913465 9.327060 10.736871 9.001206 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612515 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869361 8.599106 6.911023 4.857620 46 H 4.562618 5.229564 6.210458 4.602945 3.710316 47 H 8.297155 8.727906 10.419690 8.651807 6.871307 48 H 7.041764 7.527678 8.575431 6.965455 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820672 4.493860 4.968097 22 C 6.653918 7.288710 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791934 1.469603 9.262376 9.160181 25 C 4.871493 4.318853 7.248289 5.537533 5.044197 26 C 9.122902 9.148623 2.509623 10.487861 10.513870 27 C 8.113230 7.573749 2.480287 9.413075 8.944095 28 C 10.318468 10.142675 3.778293 11.675637 11.520575 29 C 9.433840 8.741776 3.759709 10.716436 10.101466 30 C 10.463313 9.965840 4.270439 11.784957 11.338936 31 C 11.808583 11.183251 5.698990 13.115601 12.546377 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743500 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553600 3.838182 4.086077 5.572323 4.988968 36 H 3.356482 2.997682 5.341055 4.137357 3.839468 37 H 4.534306 4.626662 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780477 7.093609 4.351200 5.340938 43 H 7.572334 8.327944 2.219235 8.914222 9.580806 44 H 5.757949 4.867452 7.953631 6.318821 5.497744 45 H 9.245011 9.539569 2.743362 10.613039 10.879458 46 H 7.351407 6.614995 2.666937 8.605749 7.973215 47 H 11.249328 11.172306 4.654271 12.615558 12.549178 48 H 9.774638 8.825236 4.627522 11.002007 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816101 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589254 7.943991 0.000000 26 C 8.863043 3.026007 11.097040 1.402629 9.064710 27 C 7.977616 3.773731 9.755374 1.402182 7.751345 28 C 9.901520 4.408750 12.200888 2.424060 9.890149 29 C 9.114569 4.955440 10.989126 2.424701 8.696969 30 C 10.019986 5.215677 12.157200 2.801044 9.726780 31 C 11.246991 6.620590 13.427237 4.229613 10.804086 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646957 3.869982 34 H 2.644976 4.592446 5.110263 6.042227 4.134002 35 H 6.390869 4.862539 5.727411 4.886716 6.512241 36 H 6.128958 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636393 5.931114 5.351706 7.578699 38 H 3.677386 5.656736 5.119683 5.614997 3.141403 39 H 4.677421 7.270704 3.372761 7.413558 4.267015 40 H 5.003098 8.507867 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832593 5.512390 42 H 1.081213 6.934020 5.131896 8.204523 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461786 44 H 3.134150 8.477140 6.176376 8.508769 1.081417 45 H 9.016617 2.729467 11.340672 2.164276 9.445046 46 H 7.369871 4.037325 8.850022 2.145964 7.037090 47 H 10.756245 5.069345 13.191304 3.407429 10.805175 48 H 9.440351 5.897364 11.142517 3.408302 8.796417 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724737 4.959273 6.826984 6.197012 7.035151 34 H 7.067273 6.504717 8.287826 7.812318 8.621904 35 H 6.224138 4.673008 7.163242 5.859129 7.011342 36 H 7.682968 6.353524 8.740562 7.592808 8.705895 37 H 6.511214 5.540277 7.606924 6.790524 7.733304 38 H 6.937300 5.272666 7.792672 6.349003 7.540693 39 H 8.799833 7.016090 9.685936 8.091641 9.375342 40 H 11.144919 10.237301 12.381626 11.568086 12.580707 41 H 11.211655 9.485832 12.145384 10.565209 11.855811 42 H 9.183113 8.526916 10.302018 9.719835 10.551053 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628670 8.166238 10.342532 8.990646 10.053519 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352666 3.259402 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252682 3.058808 4.254772 4.738210 0.000000 36 H 9.984337 2.498500 4.713486 4.524661 1.776397 37 H 9.041604 2.475765 4.854601 4.871503 1.774394 38 H 8.708387 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309881 4.524474 4.584989 3.530558 40 H 13.938094 4.492687 6.144220 4.648776 6.444189 41 H 13.000191 5.796713 6.597034 6.121139 5.549539 42 H 11.824349 4.890380 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654728 5.372545 5.919679 44 H 11.034055 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914333 7.076192 6.693357 46 H 4.596625 5.569425 4.485452 6.007437 3.808805 47 H 2.673788 8.950453 7.708635 9.122310 8.185011 48 H 2.674431 8.045495 6.697171 8.343864 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345861 4.639836 43 H 6.815961 5.598577 6.650142 8.331178 9.347675 44 H 7.242556 8.325090 3.665314 4.650118 7.100204 45 H 7.997247 6.729846 7.455316 9.302926 11.181107 46 H 5.517863 4.920993 4.374457 6.001151 9.482349 47 H 9.728443 8.524097 8.818562 10.742196 13.283599 48 H 7.835677 7.198963 6.444953 8.069152 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775708 4.165362 9.283986 0.000000 45 H 11.649126 9.214058 2.256002 10.091545 0.000000 46 H 8.468160 7.982863 4.790298 7.426956 4.295989 47 H 13.195830 11.109451 4.703399 11.264581 2.453585 48 H 10.510208 10.134696 6.341534 8.971656 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333618338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3324 2964. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000599 -0.000002764 -0.000001889 2 9 0.000000415 -0.000002000 -0.000000330 3 9 -0.000000221 0.000001276 0.000000414 4 8 -0.000000259 0.000001267 0.000000556 5 7 0.000000087 -0.000000923 0.000002754 6 7 0.000000078 -0.000000198 -0.000001331 7 7 -0.000000140 0.000000375 0.000003268 8 7 0.000000096 -0.000000974 0.000004796 9 7 -0.000000323 0.000002084 -0.000000741 10 6 0.000000037 0.000000068 0.000000177 11 6 0.000000121 -0.000000335 -0.000001387 12 6 0.000000203 -0.000001200 0.000001252 13 6 -0.000000038 0.000000403 0.000000246 14 6 -0.000000099 0.000000942 -0.000002428 15 6 0.000000246 -0.000000932 -0.000001476 16 6 0.000000068 -0.000000684 0.000000059 17 6 -0.000000427 0.000001748 0.000000473 18 6 0.000000218 -0.000001077 -0.000001508 19 6 0.000000065 -0.000000386 0.000000005 20 6 -0.000000436 0.000002058 0.000000650 21 6 0.000000108 -0.000001465 0.000003579 22 6 0.000000544 -0.000002468 -0.000001789 23 6 -0.000000218 0.000000995 0.000000306 24 6 0.000000139 -0.000000412 -0.000001336 25 6 -0.000000263 0.000000260 0.000004729 26 6 0.000000341 -0.000001169 -0.000001606 27 6 -0.000000140 0.000001022 -0.000000962 28 6 0.000000169 -0.000000496 -0.000001593 29 6 -0.000000155 0.000001647 -0.000000672 30 6 -0.000000039 0.000000911 -0.000001071 31 6 -0.000000591 0.000001418 -0.000000704 32 1 0.000000273 -0.000001171 -0.000001722 33 1 0.000000224 -0.000001280 0.000001268 34 1 0.000000384 -0.000002169 0.000000920 35 1 -0.000000284 0.000001786 -0.000002119 36 1 -0.000000203 0.000001375 -0.000002388 37 1 -0.000000013 0.000000621 -0.000003535 38 1 -0.000000334 0.000001368 0.000001639 39 1 -0.000000517 0.000002572 0.000000765 40 1 0.000000252 -0.000001230 -0.000000187 41 1 -0.000000637 0.000003130 0.000000876 42 1 0.000000423 -0.000002599 0.000003250 43 1 0.000000726 -0.000003341 -0.000001981 44 1 -0.000000376 0.000001050 0.000005469 45 1 0.000000503 -0.000002275 -0.000001954 46 1 -0.000000304 0.000001589 -0.000000699 47 1 0.000000246 -0.000001147 -0.000001665 48 1 -0.000000550 0.000002733 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000035 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= 8.82D-11 DEPred=-2.17D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.80699508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60559 0.39441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 -0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 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0.00483 D25 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D26 0.00816 0.00000 -0.00000 0.00000 0.00000 0.00816 D27 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 -0.00000 0.00000 -0.91896 D31 1.24783 0.00000 0.00000 -0.00000 0.00000 1.24784 D32 -2.98658 -0.00000 0.00000 -0.00000 0.00000 -2.98658 D33 -2.98953 0.00000 0.00000 -0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 -0.00000 0.00000 -0.82274 D35 1.22603 -0.00000 0.00000 -0.00000 0.00000 1.22603 D36 1.17757 0.00000 0.00000 -0.00000 0.00000 1.17757 D37 -2.93882 0.00000 0.00000 -0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 0.00000 -0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 -0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 -0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 0.00000 -3.06330 D43 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0.00000 0.00000 0.00214 D80 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 -0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 -0.00000 0.00000 -0.00000 0.00000 3.13942 D88 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D89 -3.05335 -0.00000 -0.00002 -0.00000 -0.00002 -3.05336 D90 0.08875 -0.00000 -0.00002 -0.00000 -0.00002 0.08873 D91 0.09214 -0.00000 -0.00002 -0.00000 -0.00002 0.09212 D92 -3.04894 -0.00000 -0.00002 -0.00000 -0.00002 -3.04896 D93 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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=-6.166800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704294 2.570912 2 9 0 -3.564818 -1.109988 1.739309 3 9 0 -6.999553 -1.094716 -1.432814 4 8 0 -0.861949 0.278068 -1.256852 5 7 0 -2.124833 2.034345 0.723243 6 7 0 1.547883 -1.024380 0.235677 7 7 0 -1.821424 2.733847 -0.390113 8 7 0 -3.503556 3.733391 0.726739 9 7 0 8.642975 0.946350 -1.673443 10 6 0 -1.552120 -0.212993 -0.137303 11 6 0 -0.886020 -1.565479 0.263585 12 6 0 -1.425656 0.802110 1.021573 13 6 0 -3.028448 -0.454666 -0.474034 14 6 0 -0.803084 -2.517104 -0.931044 15 6 0 0.477277 -1.386082 0.874170 16 6 0 -3.962272 -0.887628 0.467557 17 6 0 -3.505741 -0.250978 -1.770247 18 6 0 2.648435 -0.970090 1.060237 19 6 0 -5.297761 -1.109806 0.177560 20 6 0 -4.837589 -0.460814 -2.112653 21 6 0 -3.129638 2.640721 1.372371 22 6 0 2.400713 -1.306954 2.367871 23 6 0 -5.712833 -0.887134 -1.126574 24 6 0 3.943317 -0.567492 0.493731 25 6 0 -2.678051 3.740847 -0.344498 26 6 0 5.121877 -0.592183 1.253832 27 6 0 4.010147 -0.145562 -0.841793 28 6 0 6.330822 -0.203656 0.702324 29 6 0 5.214322 0.244610 -1.404746 30 6 0 6.383950 0.218548 -0.633789 31 6 0 7.629340 0.619719 -1.207266 32 1 0 -1.530003 -2.010460 1.028544 33 1 0 -0.367219 1.031177 1.170265 34 1 0 -1.840319 0.404083 1.947704 35 1 0 -0.145410 -2.104224 -1.697335 36 1 0 -1.793419 -2.677829 -1.364724 37 1 0 -0.405318 -3.484078 -0.612474 38 1 0 -1.056709 1.232909 -1.319135 39 1 0 -2.797722 0.074441 -2.524079 40 1 0 -5.986095 -1.444432 0.944385 41 1 0 -5.196006 -0.299708 -3.123035 42 1 0 -3.543977 2.261817 2.296371 43 1 0 3.083537 -1.339319 3.204849 44 1 0 -2.698152 4.503512 -1.110919 45 1 0 5.101909 -0.923613 2.286754 46 1 0 3.099334 -0.127639 -1.429647 47 1 0 7.236892 -0.227356 1.298246 48 1 0 5.255689 0.570983 -2.438518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329911 8.709046 3.119504 4.804411 7 N 5.922094 4.727466 6.523660 2.775370 1.349415 8 N 7.145107 4.948472 6.340054 4.780374 2.188069 9 N 9.346513 12.841559 15.776963 9.537491 11.084833 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830075 3.017313 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650157 19 C 6.530188 2.332842 2.342995 4.864172 4.500103 20 C 7.395309 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001787 10.141758 5.127950 5.860857 23 C 7.489514 3.588442 1.338851 4.990566 4.983032 24 C 3.976364 7.630063 11.123666 5.183637 6.606411 25 C 7.063497 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715646 12.425767 6.547293 7.726252 27 C 4.971127 8.060540 11.066332 4.908060 6.696216 28 C 6.074675 9.991020 13.529661 7.470367 8.746839 29 C 6.288427 9.423021 12.287121 6.078163 7.848228 30 C 6.761768 10.313806 13.471498 7.272881 8.805568 31 C 8.186359 11.703990 14.730740 8.498304 10.043502 32 H 2.768739 2.335918 6.067360 3.302529 4.099693 33 H 3.269599 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948877 6.933135 2.526414 5.187009 36 H 4.785422 3.902691 5.441940 3.101065 5.164690 37 H 3.825408 4.598873 7.061583 3.844149 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447363 42 H 5.850981 3.417576 6.092138 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171675 6.683345 44 H 7.998420 6.355021 7.067236 4.609480 3.128838 45 H 4.431604 8.685999 12.661352 7.040510 7.963660 46 H 4.900508 7.444341 10.145086 3.985752 6.049878 47 H 6.774614 10.846683 14.521962 8.507362 9.648203 48 H 7.112148 9.903598 12.408745 6.237597 8.161511 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607157 10.693257 12.691205 0.000000 10 C 3.226062 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448203 5.928240 10.043063 1.560005 12 C 3.577098 2.425098 3.605136 10.424071 1.545775 13 C 4.665948 3.410362 4.382625 11.816241 1.533407 14 C 3.019356 5.376068 7.007815 10.088345 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516727 4.293473 4.650958 12.916641 2.574844 17 C 5.491903 3.694709 4.702142 12.207960 2.546485 18 C 1.376248 5.983502 7.751189 6.861506 4.433052 19 C 6.846424 5.213525 5.193970 14.212604 3.864356 20 C 6.826896 4.719137 5.237666 13.560923 3.841579 21 C 6.050144 2.196917 1.323096 12.277716 3.593239 22 C 2.313746 6.462274 7.934657 7.770163 4.805989 23 C 7.388678 5.366279 5.446552 14.482747 4.329510 24 C 2.452232 6.701661 8.602778 5.392137 5.542896 25 C 6.395507 1.322853 1.352428 11.736309 4.116249 26 C 3.741239 7.872386 9.663669 4.830544 6.827977 27 C 2.827721 6.519374 8.600133 4.831874 5.607108 28 C 4.875228 8.733926 10.593202 3.508965 7.927536 29 C 4.212374 7.531767 9.628926 3.510028 6.899315 30 C 5.068370 8.585701 10.581489 2.591095 7.963286 31 C 6.462915 9.718757 11.720781 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960808 2.729208 4.163566 9.448675 2.159093 34 H 4.056040 3.300537 3.916810 11.104333 2.193421 35 H 2.787444 5.284391 7.157585 9.302811 2.826532 36 H 4.057029 5.498808 6.957192 11.052073 2.764092 37 H 3.253379 6.381019 7.967712 10.130447 3.498705 38 H 3.781097 1.923717 4.052785 9.710382 1.932044 39 H 5.263834 3.546746 4.945091 11.505362 2.707553 40 H 7.578888 6.048420 5.746323 15.052527 4.727222 41 H 7.568760 5.297086 5.826752 13.970375 4.711690 42 H 6.400984 3.226019 2.151955 12.884552 4.001869 43 H 3.357589 7.319363 8.675437 7.741406 5.824766 44 H 7.099276 2.102362 2.149127 11.899201 4.950428 45 H 4.104652 8.274972 9.908348 5.631969 7.117382 46 H 2.446313 5.786415 7.947056 5.651977 4.828401 47 H 5.842013 9.678449 11.461734 3.490787 8.905489 48 H 4.841933 7.678507 9.835855 3.492843 7.228863 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443017 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605672 6.109152 5.428921 22 C 3.911198 4.571845 6.186970 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524523 24 C 4.936744 5.565994 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166257 6.698372 8.332600 6.601831 4.727232 27 C 5.216367 5.823931 7.054971 5.366505 4.118809 28 C 7.357300 7.827927 9.436247 7.675452 5.974249 29 C 6.578292 7.091343 8.324570 6.637819 5.503836 30 C 7.539263 8.004418 9.437794 7.695818 6.303773 31 C 8.913465 9.327055 10.736870 9.001208 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146738 5.084340 3.426256 5.615288 6.464018 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914102 6.384888 5.612514 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352991 6.869345 8.599102 6.911033 4.857621 46 H 4.562616 5.229574 6.210463 4.602936 3.710315 47 H 8.297156 8.727891 10.419686 8.651815 6.871308 48 H 7.041762 7.527683 8.575434 6.965449 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736471 4.287123 6.820668 4.493861 4.968099 22 C 6.653916 7.288711 1.372863 8.006425 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791935 1.469603 9.262375 9.160181 25 C 4.871493 4.318854 7.248286 5.537532 5.044198 26 C 9.122898 9.148621 2.509624 10.487858 10.513869 27 C 8.113231 7.573752 2.480287 9.413076 8.944099 28 C 10.318465 10.142674 3.778293 11.675635 11.520574 29 C 9.433841 8.741780 3.759709 10.716438 10.101469 30 C 10.463311 9.965841 4.270440 11.784956 11.338937 31 C 11.808581 11.183251 5.698989 13.115600 12.546378 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620958 5.466216 5.743500 34 H 2.891718 4.126244 4.777537 4.168834 5.120368 35 H 4.553602 3.838185 4.086078 5.572326 4.988970 36 H 3.356485 2.997682 5.341055 4.137360 3.839469 37 H 4.534307 4.626662 4.294590 5.495210 5.570969 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780479 7.093604 4.351202 5.340941 43 H 7.572332 8.327944 2.219236 8.914220 9.580806 44 H 5.757949 4.867452 7.953629 6.318820 5.497744 45 H 9.245006 9.539567 2.743363 10.613035 10.879457 46 H 7.351411 6.615001 2.666937 8.605753 7.973221 47 H 11.249323 11.172304 4.654272 12.615554 12.549176 48 H 9.774641 8.825240 4.627522 11.002010 10.151110 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036207 8.844039 0.000000 24 C 7.816095 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943987 0.000000 26 C 8.863026 3.026007 11.097039 1.402629 9.064694 27 C 7.977621 3.773732 9.755377 1.402182 7.751353 28 C 9.901503 4.408750 12.200887 2.424060 9.890133 29 C 9.114571 4.955440 10.989128 2.424702 8.696974 30 C 10.019978 5.215678 12.157200 2.801044 9.726774 31 C 11.246982 6.620591 13.427237 4.229613 10.804079 32 H 4.930572 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646951 3.869982 34 H 2.644976 4.592444 5.110263 6.042222 4.134002 35 H 6.390870 4.862539 5.727414 4.886717 6.512242 36 H 6.128960 5.779473 4.315681 6.388859 6.559179 37 H 6.991044 4.636393 5.931116 5.351709 7.578699 38 H 3.677387 5.656738 5.119683 5.614996 3.141404 39 H 4.677423 7.270705 3.372761 7.413560 4.267016 40 H 5.003099 8.507865 2.161972 9.978243 6.284226 41 H 5.755404 9.427339 2.144303 9.832595 5.512391 42 H 1.081213 6.934016 5.131899 8.204515 3.148262 43 H 7.602779 1.080661 9.815387 2.947049 8.461788 44 H 3.134150 8.477140 6.176375 8.508765 1.081417 45 H 9.016593 2.729467 11.340669 2.164276 9.445022 46 H 7.369886 4.037326 8.850027 2.145964 7.037109 47 H 10.756222 5.069345 13.191302 3.407429 10.805153 48 H 9.440360 5.897365 11.142521 3.408302 8.796430 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805128 6.137529 8.072393 7.516127 8.388234 33 H 5.724723 4.959276 6.826971 6.197013 7.035144 34 H 7.067261 6.504718 8.287815 7.812318 8.621898 35 H 6.224144 4.673004 7.163247 5.859126 7.011344 36 H 7.682973 6.353520 8.740567 7.592805 8.705896 37 H 6.511225 5.540272 7.606934 6.790520 7.733308 38 H 6.937294 5.272672 7.792665 6.349008 7.540692 39 H 8.799833 7.016094 9.685935 8.091645 9.375344 40 H 11.144915 10.237302 12.381623 11.568087 12.580705 41 H 11.211655 9.485836 12.145384 10.565213 11.855813 42 H 9.183095 8.526919 10.302000 9.719836 10.551044 43 H 2.918820 4.319603 4.254083 5.319534 5.296679 44 H 9.628655 8.166247 10.342517 8.990652 10.053514 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352659 3.259403 0.000000 34 H 9.983726 2.602147 1.779799 0.000000 35 H 8.252683 3.058808 4.254770 4.738210 0.000000 36 H 9.984338 2.498500 4.713485 4.524661 1.776397 37 H 9.041607 2.475764 4.854600 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460236 3.479937 39 H 10.524018 4.309879 4.524474 4.584989 3.530559 40 H 13.938092 4.492687 6.144220 4.648776 6.444192 41 H 13.000193 5.796712 6.597034 6.121139 5.549542 42 H 11.824339 4.890381 3.588089 2.544640 6.823655 43 H 6.630906 5.145044 4.654729 5.372544 5.919678 44 H 11.034048 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837147 5.914314 7.076176 6.693367 46 H 4.596624 5.569423 4.485464 6.007445 3.808794 47 H 2.673788 8.950455 7.708618 9.122296 8.185018 48 H 2.674431 8.045494 6.697177 8.343867 6.072722 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942852 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276450 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345863 4.639838 43 H 6.815960 5.598577 6.650145 8.331179 9.347673 44 H 7.242556 8.325090 3.665314 4.650118 7.100203 45 H 7.997257 6.729863 7.455307 9.302924 11.181102 46 H 5.517855 4.920980 4.374471 6.001157 9.482352 47 H 9.728451 8.524111 8.818553 10.742194 13.283595 48 H 7.835671 7.198955 6.444962 8.069158 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775708 4.165362 9.283989 0.000000 45 H 11.649125 9.214033 2.255999 10.091522 0.000000 46 H 8.468166 7.982875 4.790300 7.426977 4.295989 47 H 13.195829 11.109427 4.703398 11.264558 2.453585 48 H 10.510213 10.134704 6.341536 8.971671 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334312490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3512 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002744 -0.000001905 2 9 0.000000389 -0.000001998 -0.000000382 3 9 -0.000000300 0.000001258 0.000000382 4 8 -0.000000261 0.000001306 0.000000568 5 7 0.000000056 -0.000000809 0.000002669 6 7 0.000000075 -0.000000238 -0.000001334 7 7 -0.000000183 0.000000266 0.000003487 8 7 -0.000000061 -0.000000878 0.000004844 9 7 -0.000000380 0.000002060 -0.000000719 10 6 -0.000000069 0.000000077 0.000000205 11 6 0.000000115 -0.000000349 -0.000001376 12 6 0.000000171 -0.000001115 0.000001254 13 6 -0.000000137 0.000000363 0.000000233 14 6 -0.000000114 0.000000930 -0.000002428 15 6 0.000000226 -0.000000933 -0.000001460 16 6 0.000000171 -0.000000639 -0.000000035 17 6 -0.000000317 0.000001740 0.000000626 18 6 0.000000279 -0.000001075 -0.000001490 19 6 0.000000121 -0.000000398 0.000000066 20 6 -0.000000419 0.000002077 0.000000593 21 6 0.000000303 -0.000001686 0.000003554 22 6 0.000000542 -0.000002450 -0.000001798 23 6 -0.000000192 0.000000989 0.000000356 24 6 0.000000128 -0.000000407 -0.000001331 25 6 -0.000000146 0.000000250 0.000004606 26 6 0.000000281 -0.000001198 -0.000001586 27 6 -0.000000183 0.000001021 -0.000000934 28 6 0.000000143 -0.000000583 -0.000001393 29 6 -0.000000350 0.000001655 -0.000000765 30 6 -0.000000123 0.000000884 -0.000001049 31 6 -0.000000237 0.000001535 -0.000000860 32 1 0.000000302 -0.000001162 -0.000001740 33 1 0.000000205 -0.000001293 0.000001272 34 1 0.000000405 -0.000002160 0.000000903 35 1 -0.000000283 0.000001782 -0.000002124 36 1 -0.000000182 0.000001375 -0.000002379 37 1 -0.000000012 0.000000622 -0.000003541 38 1 -0.000000318 0.000001346 0.000001614 39 1 -0.000000542 0.000002576 0.000000758 40 1 0.000000243 -0.000001237 -0.000000188 41 1 -0.000000653 0.000003133 0.000000857 42 1 0.000000399 -0.000002575 0.000003242 43 1 0.000000721 -0.000003333 -0.000001988 44 1 -0.000000392 0.000001090 0.000005459 45 1 0.000000516 -0.000002293 -0.000001983 46 1 -0.000000290 0.000001621 -0.000000688 47 1 0.000000296 -0.000001175 -0.000001663 48 1 -0.000000537 0.000002772 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000019 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= -1.14D-11 DEPred=-6.17D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.46406605D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 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2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 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0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.781915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704270 2.570922 2 9 0 -3.564822 -1.109990 1.739308 3 9 0 -6.999548 -1.094730 -1.432824 4 8 0 -0.861948 0.278072 -1.256846 5 7 0 -2.124842 2.034348 0.723242 6 7 0 1.547885 -1.024377 0.235681 7 7 0 -1.821429 2.733850 -0.390112 8 7 0 -3.503569 3.733390 0.726730 9 7 0 8.642979 0.946332 -1.673453 10 6 0 -1.552120 -0.212990 -0.137298 11 6 0 -0.886018 -1.565474 0.263593 12 6 0 -1.425663 0.802114 1.021577 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803081 -2.517101 -0.931035 15 6 0 0.477279 -1.386073 0.874177 16 6 0 -3.962272 -0.887632 0.467555 17 6 0 -3.505737 -0.250981 -1.770247 18 6 0 2.648437 -0.970083 1.060240 19 6 0 -5.297760 -1.109814 0.177554 20 6 0 -4.837583 -0.460821 -2.112658 21 6 0 -3.129652 2.640721 1.372365 22 6 0 2.400714 -1.306935 2.367877 23 6 0 -5.712829 -0.887144 -1.126581 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678059 3.740848 -0.344503 26 6 0 5.121886 -0.592217 1.253820 27 6 0 4.010143 -0.145532 -0.841784 28 6 0 6.330832 -0.203695 0.702310 29 6 0 5.214319 0.244635 -1.404740 30 6 0 6.383953 0.218539 -0.633794 31 6 0 7.629344 0.619705 -1.207273 32 1 0 -1.530000 -2.010455 1.028553 33 1 0 -0.367227 1.031185 1.170272 34 1 0 -1.840328 0.404088 1.947707 35 1 0 -0.145410 -2.104220 -1.697328 36 1 0 -1.793416 -2.677832 -1.364712 37 1 0 -0.405309 -3.484073 -0.612464 38 1 0 -1.056709 1.232913 -1.319129 39 1 0 -2.797717 0.074441 -2.524078 40 1 0 -5.986095 -1.444442 0.944377 41 1 0 -5.195998 -0.299716 -3.123041 42 1 0 -3.543995 2.261816 2.296363 43 1 0 3.083539 -1.339290 3.204856 44 1 0 -2.698158 4.503512 -1.110924 45 1 0 5.101922 -0.923674 2.286734 46 1 0 3.099325 -0.127584 -1.429630 47 1 0 7.236907 -0.227422 1.298223 48 1 0 5.255680 0.571031 -2.438504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064527 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709045 3.119504 4.804418 7 N 5.922085 4.727468 6.523664 2.775370 1.349415 8 N 7.145101 4.948474 6.340054 4.780372 2.188069 9 N 9.346512 12.841566 15.776961 9.537493 11.084850 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834668 12 C 3.662110 2.957581 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915733 4.091198 6.377392 2.814713 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613636 3.610052 2.744650 3.653367 18 C 2.535651 6.251823 9.965667 4.387434 5.650164 19 C 6.530191 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650501 21 C 5.946298 3.793660 6.066199 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127946 5.860858 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630069 11.123666 5.183636 6.606423 25 C 7.063489 5.353433 6.575904 4.015152 2.087647 26 C 4.700494 8.715657 12.425769 6.547298 7.726281 27 C 4.971126 8.060541 11.066327 4.908053 6.696210 28 C 6.074675 9.991031 13.529662 7.470372 8.746867 29 C 6.288426 9.423023 12.287116 6.078158 7.848226 30 C 6.761767 10.313812 13.471497 7.272882 8.805583 31 C 8.186359 11.703997 14.730738 8.498306 10.043518 32 H 2.768741 2.335917 6.067362 3.302529 4.099693 33 H 3.269590 3.890122 7.435274 2.588982 2.072530 34 H 3.396696 2.304288 6.347598 3.352949 2.058642 35 H 4.379232 4.948872 6.933126 2.526414 5.187008 36 H 4.785424 3.902685 5.441935 3.101070 5.164691 37 H 3.825414 4.598872 7.061582 3.844149 5.932442 38 H 5.198045 4.597159 6.383431 0.976490 2.440182 39 H 6.457643 4.490856 4.495906 2.322617 3.852153 40 H 6.933468 2.570280 2.607772 5.836894 5.201938 41 H 8.350778 5.192275 2.596473 4.754000 5.447361 42 H 5.850979 3.417575 6.092133 4.873799 2.130833 43 H 2.446576 6.811835 11.101194 6.171669 6.683342 44 H 7.998411 6.355025 7.067240 4.609480 3.128838 45 H 4.431604 8.686014 12.661357 7.040518 7.963700 46 H 4.900507 7.444337 10.145078 3.985736 6.049853 47 H 6.774614 10.846697 14.521966 8.507370 9.648240 48 H 7.112147 9.903596 12.408738 6.237589 8.161498 6 7 8 9 10 6 N 0.000000 7 N 5.086076 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693270 12.691226 0.000000 10 C 3.226065 2.969901 4.486492 10.375156 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424084 1.545775 13 C 4.665949 3.410363 4.382624 11.816243 1.533407 14 C 3.019353 5.376069 7.007814 10.088341 2.549511 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516729 4.293476 4.650959 12.916644 2.574844 17 C 5.491902 3.694710 4.702139 12.207958 2.546485 18 C 1.376248 5.983506 7.751197 6.861506 4.433054 19 C 6.846425 5.213528 5.193971 14.212607 3.864356 20 C 6.826895 4.719139 5.237663 13.560920 3.841579 21 C 6.050153 2.196917 1.323096 12.277737 3.593238 22 C 2.313746 6.462271 7.934658 7.770163 4.805988 23 C 7.388678 5.366281 5.446551 14.482746 4.329510 24 C 2.452232 6.701668 8.602791 5.392138 5.542899 25 C 6.395513 1.322852 1.352428 11.736325 4.116249 26 C 3.741237 7.872411 9.663704 4.830544 6.827985 27 C 2.827722 6.519363 8.600125 4.831875 5.607105 28 C 4.875227 8.733952 10.593237 3.508965 7.927545 29 C 4.212375 7.531760 9.628922 3.510028 6.899314 30 C 5.068370 8.585713 10.581507 2.591095 7.963290 31 C 6.462915 9.718769 11.720800 1.162525 9.281030 32 H 3.327818 4.960441 6.080939 10.933112 2.142563 33 H 2.960819 2.729207 4.163566 9.448692 2.159093 34 H 4.056049 3.300537 3.916810 11.104349 2.193421 35 H 2.787442 5.284390 7.157582 9.302808 2.826531 36 H 4.057027 5.498812 6.957192 11.052069 2.764093 37 H 3.253371 6.381019 7.967711 10.130435 3.498706 38 H 3.781098 1.923716 4.052783 9.710387 1.932044 39 H 5.263832 3.546746 4.945087 11.505360 2.707554 40 H 7.578889 6.048424 5.746325 15.052530 4.727222 41 H 7.568758 5.297088 5.826748 13.970370 4.711690 42 H 6.400994 3.226019 2.151955 12.884575 4.001867 43 H 3.357589 7.319356 8.675435 7.741405 5.824764 44 H 7.099280 2.102362 2.149127 11.899217 4.950429 45 H 4.104649 8.275009 9.908397 5.631970 7.117393 46 H 2.446317 5.786383 7.947026 5.651977 4.828391 47 H 5.842012 9.678484 11.461783 3.490787 8.905500 48 H 4.841935 7.678488 9.835836 3.492843 7.228858 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671718 4.443024 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894420 2.531226 3.605670 6.109150 5.428924 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566005 7.039518 5.325341 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166255 6.698395 8.332606 6.601819 4.727231 27 C 5.216368 5.823928 7.054967 5.366510 4.118810 28 C 7.357299 7.827949 9.436253 7.675440 5.974248 29 C 6.578293 7.091343 8.324567 6.637822 5.503836 30 C 7.539263 8.004431 9.437796 7.695813 6.303773 31 C 8.913465 9.327068 10.736872 9.001203 7.714118 32 H 1.094479 2.814513 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230412 3.119045 35 H 2.164246 4.180702 3.539685 1.090966 2.741554 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718578 38 H 3.219489 2.408448 2.729444 3.778564 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625598 5.710281 3.426299 5.386966 7.024527 42 H 5.083812 2.871087 3.914098 6.384885 5.612517 43 H 4.945662 5.448414 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009817 7.274111 6.979343 45 H 6.352987 6.869377 8.599111 6.911014 4.857618 46 H 4.562619 5.229557 6.210454 4.602952 3.710316 47 H 8.297154 8.727920 10.419694 8.651799 6.871307 48 H 7.041764 7.527676 8.575428 6.965459 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287119 6.820677 4.493860 4.968095 22 C 6.653919 7.288710 1.372863 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791933 1.469603 9.262378 9.160180 25 C 4.871495 4.318853 7.248291 5.537535 5.044198 26 C 9.122906 9.148624 2.509623 10.487864 10.513870 27 C 8.113229 7.573746 2.480287 9.413074 8.944092 28 C 10.318472 10.142676 3.778293 11.675640 11.520575 29 C 9.433840 8.741774 3.759709 10.716436 10.101463 30 C 10.463315 9.965839 4.270439 11.784958 11.338935 31 C 11.808585 11.183250 5.698989 13.115602 12.546375 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891719 4.126244 4.777547 4.168834 5.120368 35 H 4.553596 3.838178 4.086078 5.572319 4.988962 36 H 3.356479 2.997684 5.341054 4.137353 3.839468 37 H 4.534306 4.626662 4.294584 5.495208 5.570968 38 H 4.016373 2.898826 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602951 3.866716 2.148679 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780474 7.093616 4.351199 5.340935 43 H 7.572335 8.327942 2.219235 8.914224 9.580805 44 H 5.757952 4.867453 7.953632 6.318824 5.497746 45 H 9.245017 9.539571 2.743362 10.613043 10.879460 46 H 7.351404 6.614990 2.666938 8.605746 7.973211 47 H 11.249333 11.172308 4.654271 12.615562 12.549179 48 H 9.774637 8.825232 4.627522 11.002005 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036205 8.844040 0.000000 24 C 7.816108 2.537486 9.796366 0.000000 25 C 2.088504 7.657092 5.589256 7.943996 0.000000 26 C 8.863060 3.026007 11.097042 1.402629 9.064724 27 C 7.977615 3.773731 9.755372 1.402182 7.751341 28 C 9.901537 4.408750 12.200890 2.424060 9.890164 29 C 9.114570 4.955439 10.989124 2.424701 8.696967 30 C 10.019996 5.215677 12.157200 2.801044 9.726788 31 C 11.247002 6.620590 13.427237 4.229613 10.804095 32 H 4.930571 4.211798 4.837612 5.685543 6.023355 33 H 3.203505 3.816092 6.126253 4.646964 3.869982 34 H 2.644977 4.592449 5.110263 6.042234 4.134003 35 H 6.390867 4.862542 5.727405 4.886715 6.512239 36 H 6.128958 5.779473 4.315677 6.388856 6.559182 37 H 6.991044 4.636392 5.931115 5.351700 7.578699 38 H 3.677385 5.656732 5.119685 5.614997 3.141403 39 H 4.677418 7.270703 3.372761 7.413557 4.267014 40 H 5.003099 8.507869 2.161972 9.978246 6.284230 41 H 5.755400 9.427338 2.144303 9.832591 5.512390 42 H 1.081213 6.934022 5.131894 8.204532 3.148262 43 H 7.602779 1.080661 9.815389 2.947049 8.461782 44 H 3.134150 8.477137 6.176379 8.508772 1.081417 45 H 9.016640 2.729468 11.340674 2.164275 9.445066 46 H 7.369861 4.037324 8.850018 2.145964 7.037075 47 H 10.756268 5.069346 13.191306 3.407429 10.805196 48 H 9.440347 5.897363 11.142514 3.408302 8.796408 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137531 8.072391 7.516128 8.388233 33 H 5.724751 4.959274 6.826998 6.197015 7.035160 34 H 7.067286 6.504718 8.287839 7.812321 8.621912 35 H 6.224134 4.673012 7.163238 5.859132 7.011341 36 H 7.682962 6.353526 8.740557 7.592810 8.705893 37 H 6.511201 5.540276 7.606912 6.790522 7.733297 38 H 6.937305 5.272661 7.792677 6.349000 7.540695 39 H 8.799833 7.016086 9.685936 8.091638 9.375341 40 H 11.144922 10.237301 12.381629 11.568086 12.580708 41 H 11.211654 9.485828 12.145383 10.565205 11.855809 42 H 9.183131 8.526916 10.302037 9.719838 10.551064 43 H 2.918822 4.319601 4.254084 5.319531 5.296678 44 H 9.628684 8.166233 10.342547 8.990642 10.053526 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352675 3.259401 0.000000 34 H 9.983741 2.602147 1.779798 0.000000 35 H 8.252680 3.058808 4.254773 4.738210 0.000000 36 H 9.984335 2.498499 4.713487 4.524660 1.776397 37 H 9.041596 2.475766 4.854601 4.871504 1.774394 38 H 8.708389 4.031755 2.590984 3.460235 3.479936 39 H 10.524016 4.309882 4.524474 4.584988 3.530554 40 H 13.938095 4.492688 6.144220 4.648776 6.444184 41 H 13.000188 5.796714 6.597034 6.121139 5.549533 42 H 11.824361 4.890380 3.588090 2.544640 6.823651 43 H 6.630905 5.145045 4.654725 5.372546 5.919682 44 H 11.034063 6.955122 4.763838 5.186171 7.107919 45 H 4.580171 6.837141 5.914351 7.076209 6.693350 46 H 4.596625 5.569427 4.485445 6.007433 3.808814 47 H 2.673788 8.950451 7.708652 9.122326 8.185005 48 H 2.674431 8.045496 6.697170 8.343863 6.072733 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813902 0.000000 39 H 3.150834 4.694774 2.413518 0.000000 40 H 4.942843 6.142395 6.049012 4.950044 0.000000 41 H 4.508294 6.276450 4.768308 2.500099 4.298667 42 H 6.392818 7.164347 4.507441 5.345858 4.639835 43 H 6.815961 5.598578 6.650136 8.331176 9.347677 44 H 7.242559 8.325091 3.665314 4.650117 7.100208 45 H 7.997238 6.729828 7.455324 9.302927 11.181111 46 H 5.517871 4.921000 4.374446 6.001145 9.482346 47 H 9.728436 8.524082 8.818569 10.742197 13.283604 48 H 7.835681 7.198965 6.444947 8.069148 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472521 7.597205 0.000000 44 H 5.775710 4.165363 9.283981 0.000000 45 H 11.649126 9.214083 2.256005 10.091565 0.000000 46 H 8.468155 7.982854 4.790297 7.426940 4.295989 47 H 13.195829 11.109475 4.703400 11.264601 2.453585 48 H 10.510203 10.134694 6.341533 8.971645 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332968349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 478. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1641 854. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000557 -0.000002848 -0.000001930 2 9 0.000000424 -0.000001996 -0.000000346 3 9 -0.000000141 0.000001279 0.000000450 4 8 -0.000000199 0.000001226 0.000000500 5 7 0.000000144 -0.000001031 0.000002763 6 7 0.000000249 -0.000000239 -0.000001391 7 7 -0.000000001 0.000000386 0.000003117 8 7 0.000000063 -0.000001020 0.000004734 9 7 -0.000000364 0.000002082 -0.000000730 10 6 0.000000090 0.000000065 0.000000152 11 6 0.000000058 -0.000000350 -0.000001346 12 6 0.000000185 -0.000001186 0.000001285 13 6 -0.000000024 0.000000435 0.000000141 14 6 -0.000000074 0.000000867 -0.000002485 15 6 0.000000245 -0.000000859 -0.000001332 16 6 -0.000000083 -0.000000743 0.000000179 17 6 -0.000000449 0.000001744 0.000000442 18 6 0.000000037 -0.000001088 -0.000001577 19 6 0.000000209 -0.000000382 0.000000114 20 6 -0.000000477 0.000002045 0.000000698 21 6 0.000000034 -0.000001290 0.000003585 22 6 0.000000614 -0.000002408 -0.000001763 23 6 -0.000000296 0.000001027 0.000000134 24 6 0.000000179 -0.000000405 -0.000001286 25 6 -0.000000374 0.000000261 0.000004963 26 6 0.000000320 -0.000001196 -0.000001580 27 6 -0.000000189 0.000001036 -0.000001030 28 6 0.000000144 -0.000000591 -0.000001293 29 6 -0.000000372 0.000001639 -0.000000767 30 6 -0.000000151 0.000000900 -0.000001077 31 6 -0.000000258 0.000001499 -0.000000838 32 1 0.000000276 -0.000001141 -0.000001719 33 1 0.000000232 -0.000001289 0.000001261 34 1 0.000000369 -0.000002173 0.000000928 35 1 -0.000000277 0.000001804 -0.000002115 36 1 -0.000000195 0.000001395 -0.000002373 37 1 -0.000000038 0.000000641 -0.000003516 38 1 -0.000000372 0.000001416 0.000001627 39 1 -0.000000492 0.000002576 0.000000781 40 1 0.000000223 -0.000001238 -0.000000199 41 1 -0.000000645 0.000003130 0.000000871 42 1 0.000000428 -0.000002586 0.000003248 43 1 0.000000726 -0.000003336 -0.000001988 44 1 -0.000000348 0.000001002 0.000005475 45 1 0.000000513 -0.000002262 -0.000001987 46 1 -0.000000267 0.000001585 -0.000000677 47 1 0.000000296 -0.000001135 -0.000001671 48 1 -0.000000527 0.000002751 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005475 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000049 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= 5.00D-12 DEPred=-3.78D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.98836823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 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2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.583918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704323 2.570901 2 9 0 -3.564814 -1.109984 1.739310 3 9 0 -6.999559 -1.094702 -1.432801 4 8 0 -0.861949 0.278064 -1.256860 5 7 0 -2.124823 2.034342 0.723242 6 7 0 1.547881 -1.024382 0.235673 7 7 0 -1.821419 2.733844 -0.390115 8 7 0 -3.503541 3.733392 0.726747 9 7 0 8.642970 0.946371 -1.673432 10 6 0 -1.552118 -0.212997 -0.137309 11 6 0 -0.886022 -1.565484 0.263578 12 6 0 -1.425648 0.802105 1.021568 13 6 0 -3.028449 -0.454665 -0.474035 14 6 0 -0.803089 -2.517108 -0.931053 15 6 0 0.477276 -1.386092 0.874164 16 6 0 -3.962271 -0.887623 0.467560 17 6 0 -3.505746 -0.250977 -1.770246 18 6 0 2.648432 -0.970098 1.060233 19 6 0 -5.297762 -1.109796 0.177567 20 6 0 -4.837595 -0.460808 -2.112649 21 6 0 -3.129622 2.640722 1.372377 22 6 0 2.400711 -1.306977 2.367864 23 6 0 -5.712837 -0.887124 -1.126567 24 6 0 3.943314 -0.567492 0.493731 25 6 0 -2.678043 3.740846 -0.344495 26 6 0 5.121868 -0.592150 1.253844 27 6 0 4.010150 -0.145589 -0.841801 28 6 0 6.330812 -0.203619 0.702339 29 6 0 5.214325 0.244587 -1.404751 30 6 0 6.383946 0.218558 -0.633783 31 6 0 7.629336 0.619734 -1.207257 32 1 0 -1.530006 -2.010464 1.028537 33 1 0 -0.367209 1.031169 1.170256 34 1 0 -1.840309 0.404078 1.947700 35 1 0 -0.145408 -2.104232 -1.697340 36 1 0 -1.793423 -2.677825 -1.364737 37 1 0 -0.405332 -3.484086 -0.612482 38 1 0 -1.056712 1.232904 -1.319144 39 1 0 -2.797727 0.074440 -2.524081 40 1 0 -5.986096 -1.444420 0.944393 41 1 0 -5.196014 -0.299702 -3.123030 42 1 0 -3.543955 2.261819 2.296381 43 1 0 3.083537 -1.339352 3.204841 44 1 0 -2.698147 4.503510 -1.110915 45 1 0 5.101894 -0.923556 2.286774 46 1 0 3.099342 -0.127691 -1.429663 47 1 0 7.236877 -0.227292 1.298270 48 1 0 5.255696 0.570939 -2.438530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433135 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601779 4.267223 6.291716 0.000000 5 N 5.064543 3.604547 6.180817 2.932604 0.000000 6 N 2.560083 5.329907 8.709046 3.119504 4.804402 7 N 5.922107 4.727461 6.523656 2.775371 1.349415 8 N 7.145116 4.948467 6.340054 4.780377 2.188069 9 N 9.346513 12.841550 15.776965 9.537487 11.084814 10 C 3.853962 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361971 2.389766 3.834667 12 C 3.662125 2.957578 6.378894 2.404914 1.447844 13 C 5.010135 2.369816 4.135045 2.417318 2.906058 14 C 3.915724 4.091206 6.377401 2.814712 5.019898 15 C 1.747557 4.142850 7.830074 3.017317 4.300356 16 C 5.223594 1.350839 3.588784 3.734226 3.461137 17 C 6.249765 3.613637 3.610052 2.744651 3.653371 18 C 2.535651 6.251811 9.965665 4.387437 5.650149 19 C 6.530185 2.332842 2.342995 4.864172 4.500102 20 C 7.395310 4.108405 2.353318 4.133287 4.650504 21 C 5.946310 3.793656 6.066204 4.199688 1.341154 22 C 1.711045 6.001782 10.141756 5.127956 5.860858 23 C 7.489512 3.588443 1.338851 4.990566 4.983032 24 C 3.976364 7.630056 11.123666 5.183637 6.606399 25 C 7.063509 5.353424 6.575898 4.015155 2.087647 26 C 4.700494 8.715634 12.425764 6.547288 7.726223 27 C 4.971128 8.060538 11.066336 4.908066 6.696219 28 C 6.074675 9.991007 13.529658 7.470361 8.746809 29 C 6.288428 9.423018 12.287125 6.078166 7.848227 30 C 6.761768 10.313798 13.471499 7.272879 8.805551 31 C 8.186360 11.703981 14.730741 8.498302 10.043483 32 H 2.768737 2.335917 6.067357 3.302529 4.099691 33 H 3.269612 3.890120 7.435274 2.588982 2.072531 34 H 3.396705 2.304285 6.347597 3.352949 2.058642 35 H 4.379219 4.948882 6.933147 2.526418 5.187013 36 H 4.785418 3.902699 5.441945 3.101058 5.164688 37 H 3.825399 4.598871 7.061581 3.844151 5.932442 38 H 5.198067 4.597156 6.383424 0.976490 2.440186 39 H 6.457648 4.490856 4.495907 2.322617 3.852159 40 H 6.933462 2.570281 2.607770 5.836895 5.201934 41 H 8.350779 5.192275 2.596473 4.754001 5.447365 42 H 5.850985 3.417575 6.092145 4.873804 2.130833 43 H 2.446576 6.811825 11.101189 6.171683 6.683349 44 H 7.998432 6.355015 7.067229 4.609481 3.128837 45 H 4.431604 8.685983 12.661347 7.040502 7.963619 46 H 4.900509 7.444345 10.145094 3.985766 6.049900 47 H 6.774614 10.846667 14.521958 8.507353 9.648164 48 H 7.112149 9.903598 12.408752 6.237604 8.161520 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956611 2.253001 0.000000 9 N 7.607157 10.693241 12.691182 0.000000 10 C 3.226059 2.969899 4.486494 10.375145 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577088 2.425098 3.605136 10.424054 1.545775 13 C 4.665947 3.410359 4.382626 11.816238 1.533408 14 C 3.019361 5.376068 7.007817 10.088352 2.549511 15 C 1.297960 4.884288 6.486737 8.866182 2.552973 16 C 5.516725 4.293469 4.650956 12.916636 2.574844 17 C 5.491904 3.694708 4.702146 12.207961 2.546485 18 C 1.376248 5.983500 7.751181 6.861506 4.433050 19 C 6.846423 5.213520 5.193968 14.212601 3.864356 20 C 6.826898 4.719135 5.237669 13.560925 3.841580 21 C 6.050134 2.196917 1.323096 12.277692 3.593241 22 C 2.313746 6.462280 7.934657 7.770164 4.805991 23 C 7.388678 5.366274 5.446552 14.482747 4.329510 24 C 2.452232 6.701653 8.602765 5.392137 5.542892 25 C 6.395501 1.322853 1.352428 11.736291 4.116249 26 C 3.741240 7.872361 9.663634 4.830544 6.827968 27 C 2.827720 6.519383 8.600140 4.831874 5.607110 28 C 4.875229 8.733901 10.593166 3.508965 7.927527 29 C 4.212373 7.531772 9.628927 3.510028 6.899315 30 C 5.068370 8.585689 10.581470 2.591095 7.963281 31 C 6.462914 9.718743 11.720759 1.162525 9.281020 32 H 3.327819 4.960438 6.080937 10.933113 2.142562 33 H 2.960795 2.729210 4.163567 9.448655 2.159093 34 H 4.056028 3.300537 3.916810 11.104315 2.193421 35 H 2.787444 5.284395 7.157592 9.302814 2.826536 36 H 4.057031 5.498802 6.957191 11.052077 2.764089 37 H 3.253391 6.381019 7.967712 10.130466 3.498705 38 H 3.781098 1.923718 4.052787 9.710378 1.932043 39 H 5.263836 3.546748 4.945098 11.505365 2.707553 40 H 7.578887 6.048415 5.746319 15.052523 4.727223 41 H 7.568763 5.297085 5.826757 13.970380 4.711691 42 H 6.400972 3.226019 2.151955 12.884525 4.001872 43 H 3.357589 7.319374 8.675441 7.741407 5.824769 44 H 7.099271 2.102361 2.149127 11.899185 4.950427 45 H 4.104655 8.274937 9.908298 5.631969 7.117370 46 H 2.446310 5.786444 7.947084 5.651977 4.828410 47 H 5.842015 9.678414 11.461686 3.490787 8.905477 48 H 4.841932 7.678523 9.835870 3.492843 7.228866 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819918 4.485908 17 C 3.567537 3.637309 1.396232 3.625459 4.913843 18 C 3.671718 4.443009 5.903103 4.274512 2.218466 19 C 4.436045 4.400111 2.450217 4.838559 5.823457 20 C 4.741486 4.802046 2.440923 4.679934 6.166446 21 C 4.894420 2.531226 3.605675 6.109154 5.428919 22 C 3.911197 4.571845 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176940 6.524522 24 C 4.936745 5.565982 7.039515 5.325350 3.581655 25 C 5.633669 3.474309 4.212110 6.559077 6.142203 26 C 6.166259 6.698347 8.332594 6.601844 4.727233 27 C 5.216366 5.823931 7.054974 5.366502 4.118809 28 C 7.357302 7.827903 9.436241 7.675464 5.974249 29 C 6.578291 7.091339 8.324572 6.637818 5.503835 30 C 7.539264 8.004403 9.437792 7.695824 6.303773 31 C 8.913465 9.327039 10.736868 9.001214 7.714118 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761540 1.089995 2.830886 4.230410 3.119036 35 H 2.164246 4.180703 3.539699 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718583 38 H 3.219491 2.408451 2.729441 3.778563 3.744711 39 H 3.756995 3.870882 2.129759 3.637643 4.940331 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625598 5.710283 3.426300 5.386971 7.024530 42 H 5.083813 2.871087 3.914108 6.384891 5.612509 43 H 4.945661 5.448418 7.188405 5.796428 3.496689 44 H 6.481182 4.457257 5.009812 7.274110 6.979345 45 H 6.352995 6.869313 8.599093 6.911052 4.857623 46 H 4.562614 5.229588 6.210471 4.602922 3.710313 47 H 8.297158 8.727861 10.419677 8.651832 6.871309 48 H 7.041761 7.527687 8.575439 6.965443 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811949 0.000000 19 C 1.384555 2.782601 7.996288 0.000000 20 C 2.757869 1.391076 8.146604 2.424464 0.000000 21 C 3.736471 4.287129 6.820657 4.493861 4.968105 22 C 6.653913 7.288713 1.372863 8.006421 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912108 7.791936 1.469604 9.262373 9.160184 25 C 4.871488 4.318855 7.248282 5.537527 5.044197 26 C 9.122890 9.148619 2.509624 10.487851 10.513868 27 C 8.113232 7.573758 2.480287 9.413078 8.944105 28 C 10.318457 10.142672 3.778294 11.675628 11.520574 29 C 9.433841 8.741785 3.759710 10.716439 10.101475 30 C 10.463307 9.965842 4.270440 11.784953 11.338940 31 C 11.808577 11.183253 5.698990 13.115597 12.546381 32 H 2.737039 3.851302 4.306125 3.966275 4.817533 33 H 4.135216 4.487857 3.620948 5.466216 5.743501 34 H 2.891717 4.126245 4.777526 4.168833 5.120369 35 H 4.553611 3.838195 4.086076 5.572336 4.988982 36 H 3.356491 2.997679 5.341057 4.137367 3.839469 37 H 4.534306 4.626660 4.294599 5.495208 5.570967 38 H 4.016369 2.898821 4.923692 5.070986 4.218221 39 H 3.351364 1.084183 6.602955 3.866716 2.148680 40 H 2.152501 3.865968 8.648322 1.083420 3.410579 41 H 3.841889 2.165504 8.915406 3.400080 1.084108 42 H 3.665865 4.780488 7.093590 4.351207 5.340950 43 H 7.572329 8.327947 2.219236 8.914216 9.580807 44 H 5.757943 4.867451 7.953627 6.318812 5.497741 45 H 9.244995 9.539562 2.743364 10.613025 10.879453 46 H 7.351417 6.615012 2.666937 8.605758 7.973230 47 H 11.249313 11.172300 4.654272 12.615545 12.549174 48 H 9.774645 8.825248 4.627522 11.002014 10.151119 21 22 23 24 25 21 C 0.000000 22 C 6.867307 0.000000 23 C 5.036211 8.844037 0.000000 24 C 7.816078 2.537486 9.796366 0.000000 25 C 2.088503 7.657098 5.589250 7.943977 0.000000 26 C 8.862990 3.026005 11.097035 1.402629 9.064665 27 C 7.977623 3.773734 9.755381 1.402183 7.751363 28 C 9.901467 4.408749 12.200884 2.424060 9.890103 29 C 9.114568 4.955442 10.989132 2.424702 8.696979 30 C 10.019957 5.215678 12.157201 2.801044 9.726760 31 C 11.246959 6.620591 13.427238 4.229613 10.804063 32 H 4.930571 4.211797 4.837607 5.685545 6.023352 33 H 3.203504 3.816094 6.126253 4.646936 3.869984 34 H 2.644976 4.592439 5.110263 6.042207 4.134002 35 H 6.390875 4.862533 5.727425 4.886718 6.512248 36 H 6.128961 5.779472 4.315685 6.388862 6.559175 37 H 6.991044 4.636394 5.931114 5.351724 7.578699 38 H 3.677390 5.656748 5.119679 5.614998 3.141405 39 H 4.677430 7.270709 3.372761 7.413562 4.267020 40 H 5.003098 8.507861 2.161972 9.978240 6.284220 41 H 5.755411 9.427341 2.144303 9.832599 5.512392 42 H 1.081213 6.934009 5.131907 8.204496 3.148261 43 H 7.602779 1.080661 9.815386 2.947050 8.461797 44 H 3.134150 8.477147 6.176369 8.508758 1.081417 45 H 9.016544 2.729465 11.340663 2.164276 9.444980 46 H 7.369908 4.037328 8.850034 2.145964 7.037141 47 H 10.756175 5.069344 13.191297 3.407429 10.805112 48 H 9.440369 5.897366 11.142527 3.408303 8.796449 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805130 6.137528 8.072395 7.516126 8.388234 33 H 5.724694 4.959275 6.826942 6.197007 7.035125 34 H 7.067235 6.504715 8.287789 7.812312 8.621881 35 H 6.224153 4.672997 7.163255 5.859121 7.011346 36 H 7.682985 6.353514 8.740578 7.592801 8.705900 37 H 6.511252 5.540274 7.606961 6.790526 7.733325 38 H 6.937286 5.272683 7.792657 6.349016 7.540690 39 H 8.799832 7.016101 9.685935 8.091652 9.375346 40 H 11.144908 10.237303 12.381615 11.568087 12.580702 41 H 11.211657 9.485843 12.145386 10.565221 11.855818 42 H 9.183056 8.526917 10.301961 9.719829 10.551019 43 H 2.918817 4.319606 4.254081 5.319536 5.296680 44 H 9.628627 8.166260 10.342488 8.990660 10.053501 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352639 3.259403 0.000000 34 H 9.983708 2.602146 1.779799 0.000000 35 H 8.252686 3.058808 4.254767 4.738209 0.000000 36 H 9.984342 2.498503 4.713481 4.524661 1.776397 37 H 9.041625 2.475762 4.854599 4.871500 1.774394 38 H 8.708382 4.031755 2.590989 3.460238 3.479941 39 H 10.524021 4.309876 4.524475 4.584990 3.530568 40 H 13.938089 4.492685 6.144220 4.648776 6.444202 41 H 13.000199 5.796708 6.597036 6.121141 5.549554 42 H 11.824313 4.890381 3.588088 2.544640 6.823660 43 H 6.630907 5.145043 4.654735 5.372542 5.919671 44 H 11.034034 6.955118 4.763840 5.186169 7.107927 45 H 4.580170 6.837151 5.914276 7.076141 6.693381 46 H 4.596624 5.569420 4.485478 6.007455 3.808775 47 H 2.673788 8.950458 7.708582 9.122263 8.185030 48 H 2.674431 8.045492 6.697179 8.343868 6.072712 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979777 4.813904 0.000000 39 H 3.150820 4.694771 2.413514 0.000000 40 H 4.942861 6.142396 6.049008 4.950044 0.000000 41 H 4.508291 6.276448 4.768303 2.500101 4.298667 42 H 6.392827 7.164348 4.507446 5.345872 4.639842 43 H 6.815958 5.598575 6.650158 8.331184 9.347668 44 H 7.242549 8.325091 3.665314 4.650120 7.100195 45 H 7.997274 6.729899 7.455293 9.302921 11.181092 46 H 5.517839 4.920967 4.374496 6.001169 9.482357 47 H 9.728465 8.524144 8.818539 10.742192 13.283585 48 H 7.835661 7.198952 6.444976 8.069167 11.911495 41 42 43 44 45 41 H 0.000000 42 H 6.217774 0.000000 43 H 10.472525 7.597196 0.000000 44 H 5.775707 4.165362 9.284000 0.000000 45 H 11.649124 9.213980 2.255993 10.091481 0.000000 46 H 8.468177 7.982892 4.790303 7.427012 4.295989 47 H 13.195830 11.109377 4.703396 11.264518 2.453584 48 H 10.510224 10.134709 6.341540 8.971694 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335232674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3073 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000689 -0.000002502 -0.000001719 2 9 0.000000399 -0.000002013 -0.000000251 3 9 -0.000000418 0.000001263 0.000000319 4 8 -0.000000436 0.000001364 0.000000717 5 7 0.000000010 -0.000000679 0.000002725 6 7 -0.000000164 -0.000000161 -0.000001150 7 7 -0.000000462 0.000000382 0.000003708 8 7 0.000000162 -0.000000828 0.000004901 9 7 -0.000000467 0.000001989 -0.000000659 10 6 -0.000000143 0.000000082 0.000000235 11 6 0.000000211 -0.000000293 -0.000001521 12 6 0.000000242 -0.000001214 0.000001159 13 6 -0.000000063 0.000000308 0.000000516 14 6 -0.000000173 0.000001124 -0.000002283 15 6 0.000000209 -0.000001105 -0.000001853 16 6 0.000000440 -0.000000527 -0.000000377 17 6 -0.000000301 0.000001772 0.000000638 18 6 0.000000691 -0.000000980 -0.000001367 19 6 -0.000000281 -0.000000398 -0.000000277 20 6 -0.000000364 0.000002084 0.000000521 21 6 0.000000279 -0.000001957 0.000003554 22 6 0.000000424 -0.000002599 -0.000001955 23 6 -0.000000026 0.000000890 0.000000790 24 6 0.000000004 -0.000000449 -0.000001454 25 6 0.000000007 0.000000267 0.000004128 26 6 0.000000115 -0.000001158 -0.000001754 27 6 -0.000000156 0.000000921 -0.000000517 28 6 0.000000171 -0.000000504 -0.000001691 29 6 -0.000000269 0.000001684 -0.000000754 30 6 -0.000000225 0.000000767 -0.000000805 31 6 -0.000000033 0.000001677 -0.000001009 32 1 0.000000268 -0.000001249 -0.000001731 33 1 0.000000197 -0.000001250 0.000001287 34 1 0.000000430 -0.000002155 0.000000911 35 1 -0.000000295 0.000001749 -0.000002133 36 1 -0.000000220 0.000001322 -0.000002427 37 1 0.000000057 0.000000565 -0.000003580 38 1 -0.000000220 0.000001234 0.000001678 39 1 -0.000000585 0.000002581 0.000000721 40 1 0.000000324 -0.000001220 -0.000000173 41 1 -0.000000625 0.000003139 0.000000877 42 1 0.000000381 -0.000002653 0.000003276 43 1 0.000000697 -0.000003341 -0.000001980 44 1 -0.000000441 0.000001165 0.000005460 45 1 0.000000526 -0.000002323 -0.000001914 46 1 -0.000000339 0.000001643 -0.000000743 47 1 0.000000280 -0.000001183 -0.000001681 48 1 -0.000000504 0.000002770 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000082 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= -7.46D-11 DEPred=-1.58D-11 R= 4.71D+00 Trust test= 4.71D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.92430338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40542 0.59458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A38 2.19076 0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A54 1.92724 -0.00000 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2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 0.00000 -0.00000 3.13384 D5 -2.80664 -0.00000 0.00000 0.00000 0.00001 -2.80664 D6 -0.72664 0.00000 0.00000 0.00000 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00001 1.39527 D8 3.10393 0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 D14 -2.09125 -0.00000 -0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03080 -0.00000 -0.00000 -0.00000 -0.00001 -0.03081 D16 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 -0.00000 0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 -0.00000 0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12278 0.00000 0.00000 -0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 -0.00000 -0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 -0.00000 -0.00001 1.24784 D32 -2.98657 0.00000 -0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 0.00000 -0.00000 -0.00000 -0.00000 -2.98953 D34 -0.82274 0.00000 -0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 -0.00000 -0.00000 1.22603 D36 1.17758 -0.00000 -0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 -0.00000 -0.00001 -2.93882 D38 -0.89004 -0.00000 -0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 -0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 -0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 -0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 -0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 -0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 -0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 0.00000 -0.00000 -0.00000 -0.00000 0.05438 D50 1.13061 0.00000 -0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 -0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 -0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 -0.00000 -0.00000 -0.00000 2.16438 D54 1.12605 0.00000 -0.00001 -0.00000 -0.00001 1.12604 D55 -0.97611 0.00000 -0.00001 -0.00000 -0.00001 -0.97612 D56 -3.06561 -0.00000 -0.00001 -0.00000 -0.00001 -3.06562 D57 -1.06836 -0.00000 -0.00001 -0.00000 -0.00001 -1.06837 D58 3.11266 -0.00000 -0.00001 -0.00000 -0.00001 3.11265 D59 1.02316 -0.00000 -0.00001 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-0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 -0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D86 -3.13624 0.00000 0.00001 -0.00000 0.00001 -3.13623 D87 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D88 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05340 0.00000 0.00004 -0.00000 0.00004 -3.05336 D90 0.08870 0.00000 0.00004 -0.00000 0.00004 0.08874 D91 0.09209 0.00000 0.00004 -0.00000 0.00004 0.09213 D92 -3.04900 0.00000 0.00004 -0.00000 0.00004 -3.04896 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.181691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704285 2.570915 2 9 0 -3.564820 -1.109991 1.739308 3 9 0 -6.999551 -1.094720 -1.432819 4 8 0 -0.861948 0.278072 -1.256849 5 7 0 -2.124837 2.034345 0.723245 6 7 0 1.547884 -1.024379 0.235678 7 7 0 -1.821427 2.733849 -0.390109 8 7 0 -3.503563 3.733389 0.726740 9 7 0 8.642978 0.946340 -1.673448 10 6 0 -1.552120 -0.212992 -0.137301 11 6 0 -0.886019 -1.565477 0.263587 12 6 0 -1.425659 0.802111 1.021576 13 6 0 -3.028447 -0.454666 -0.474034 14 6 0 -0.803083 -2.517101 -0.931043 15 6 0 0.477278 -1.386078 0.874172 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505740 -0.250977 -1.770247 18 6 0 2.648436 -0.970087 1.060237 19 6 0 -5.297761 -1.109809 0.177557 20 6 0 -4.837587 -0.460814 -2.112655 21 6 0 -3.129645 2.640719 1.372372 22 6 0 2.400713 -1.306947 2.367873 23 6 0 -5.712831 -0.887137 -1.126578 24 6 0 3.943318 -0.567491 0.493730 25 6 0 -2.678056 3.740847 -0.344496 26 6 0 5.121879 -0.592186 1.253830 27 6 0 4.010148 -0.145561 -0.841793 28 6 0 6.330825 -0.203662 0.702321 29 6 0 5.214324 0.244608 -1.404747 30 6 0 6.383952 0.218543 -0.633791 31 6 0 7.629343 0.619711 -1.207270 32 1 0 -1.530001 -2.010458 1.028546 33 1 0 -0.367222 1.031179 1.170269 34 1 0 -1.840323 0.404083 1.947705 35 1 0 -0.145409 -2.104221 -1.697334 36 1 0 -1.793418 -2.677828 -1.364722 37 1 0 -0.405315 -3.484075 -0.612473 38 1 0 -1.056710 1.232913 -1.319131 39 1 0 -2.797720 0.074444 -2.524078 40 1 0 -5.986095 -1.444437 0.944380 41 1 0 -5.196003 -0.299708 -3.123038 42 1 0 -3.543985 2.261813 2.296371 43 1 0 3.083538 -1.339309 3.204851 44 1 0 -2.698156 4.503513 -1.110915 45 1 0 5.101911 -0.923617 2.286752 46 1 0 3.099334 -0.127636 -1.429647 47 1 0 7.236895 -0.227364 1.298242 48 1 0 5.255690 0.570981 -2.438519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064530 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329913 8.709046 3.119504 4.804414 7 N 5.922090 4.727467 6.523661 2.775370 1.349415 8 N 7.145104 4.948472 6.340052 4.780373 2.188069 9 N 9.346513 12.841562 15.776963 9.537493 11.084843 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091201 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387435 5.650160 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395309 4.108404 2.353318 4.133286 4.650501 21 C 5.946300 3.793658 6.066199 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127948 5.860857 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630066 11.123666 5.183637 6.606417 25 C 7.063494 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715649 12.425767 6.547293 7.726259 27 C 4.971127 8.060542 11.066331 4.908061 6.696221 28 C 6.074675 9.991023 13.529661 7.470368 8.746847 29 C 6.288427 9.423024 12.287120 6.078164 7.848235 30 C 6.761768 10.313809 13.471498 7.272882 8.805576 31 C 8.186360 11.703994 14.730740 8.498306 10.043511 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269595 3.890121 7.435274 2.588982 2.072530 34 H 3.396697 2.304287 6.347597 3.352949 2.058642 35 H 4.379228 4.948875 6.933132 2.526415 5.187009 36 H 4.785423 3.902689 5.441938 3.101067 5.164690 37 H 3.825411 4.598872 7.061582 3.844150 5.932442 38 H 5.198050 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447362 42 H 5.850979 3.417575 6.092135 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171673 6.683343 44 H 7.998416 6.355022 7.067236 4.609480 3.128838 45 H 4.431604 8.686003 12.661353 7.040510 7.963666 46 H 4.900508 7.444343 10.145085 3.985752 6.049882 47 H 6.774614 10.846686 14.521963 8.507363 9.648211 48 H 7.112148 9.903600 12.408744 6.237599 8.161517 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607158 10.693266 12.691218 0.000000 10 C 3.226064 2.969901 4.486493 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424078 1.545775 13 C 4.665948 3.410362 4.382624 11.816242 1.533407 14 C 3.019355 5.376069 7.007815 10.088343 2.549511 15 C 1.297960 4.884287 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916643 2.574844 17 C 5.491903 3.694710 4.702140 12.207960 2.546485 18 C 1.376248 5.983504 7.751193 6.861506 4.433053 19 C 6.846425 5.213526 5.193969 14.212606 3.864356 20 C 6.826896 4.719138 5.237664 13.560922 3.841579 21 C 6.050148 2.196917 1.323096 12.277728 3.593238 22 C 2.313746 6.462272 7.934657 7.770164 4.805988 23 C 7.388678 5.366279 5.446550 14.482747 4.329510 24 C 2.452232 6.701665 8.602785 5.392138 5.542897 25 C 6.395510 1.322853 1.352428 11.736320 4.116249 26 C 3.741238 7.872391 9.663678 4.830544 6.827979 27 C 2.827721 6.519378 8.600140 4.831875 5.607110 28 C 4.875228 8.733933 10.593212 3.508965 7.927538 29 C 4.212374 7.531773 9.628934 3.510028 6.899317 30 C 5.068370 8.585709 10.581500 2.591095 7.963288 31 C 6.462915 9.718765 11.720793 1.162525 9.281028 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448684 2.159093 34 H 4.056044 3.300537 3.916810 11.104341 2.193421 35 H 2.787442 5.284391 7.157584 9.302808 2.826532 36 H 4.057028 5.498809 6.957191 11.052070 2.764092 37 H 3.253376 6.381019 7.967711 10.130442 3.498705 38 H 3.781098 1.923717 4.052784 9.710387 1.932044 39 H 5.263834 3.546747 4.945089 11.505362 2.707553 40 H 7.578889 6.048421 5.746322 15.052529 4.727222 41 H 7.568760 5.297087 5.826749 13.970374 4.711690 42 H 6.400988 3.226019 2.151955 12.884565 4.001868 43 H 3.357589 7.319360 8.675436 7.741406 5.824765 44 H 7.099279 2.102362 2.149127 11.899212 4.950428 45 H 4.104651 8.274978 9.908356 5.631970 7.117383 46 H 2.446314 5.786418 7.947060 5.651977 4.828402 47 H 5.842013 9.678456 11.461746 3.490787 8.905491 48 H 4.841934 7.678513 9.835863 3.492843 7.228865 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443020 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166445 21 C 4.894419 2.531227 3.605671 6.109151 5.428922 22 C 3.911198 4.571845 6.186970 4.755169 2.436597 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565999 7.039518 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698377 8.332601 6.601829 4.727232 27 C 5.216367 5.823935 7.054971 5.366504 4.118809 28 C 7.357300 7.827933 9.436249 7.675449 5.974249 29 C 6.578292 7.091348 8.324571 6.637817 5.503836 30 C 7.539263 8.004424 9.437796 7.695815 6.303773 31 C 8.913465 9.327062 10.736872 9.001205 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084340 3.426256 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612515 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352990 6.869350 8.599103 6.911031 4.857621 46 H 4.562617 5.229578 6.210463 4.602935 3.710315 47 H 8.297156 8.727898 10.419687 8.651812 6.871308 48 H 7.041763 7.527689 8.575435 6.965448 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736470 4.287121 6.820672 4.493859 4.968097 22 C 6.653917 7.288710 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791934 1.469603 9.262377 9.160181 25 C 4.871493 4.318853 7.248289 5.537532 5.044197 26 C 9.122900 9.148621 2.509623 10.487859 10.513869 27 C 8.113232 7.573751 2.480287 9.413077 8.944098 28 C 10.318467 10.142674 3.778293 11.675636 11.520574 29 C 9.433842 8.741779 3.759709 10.716438 10.101468 30 C 10.463313 9.965841 4.270440 11.784957 11.338937 31 C 11.808584 11.183252 5.698990 13.115602 12.546378 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743500 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553601 3.838183 4.086077 5.572324 4.988968 36 H 3.356483 2.997683 5.341055 4.137358 3.839468 37 H 4.534306 4.626662 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665859 4.780477 7.093609 4.351200 5.340938 43 H 7.572333 8.327943 2.219236 8.914222 9.580805 44 H 5.757949 4.867452 7.953631 6.318820 5.497744 45 H 9.245008 9.539567 2.743363 10.613036 10.879457 46 H 7.351411 6.615000 2.666937 8.605753 7.973219 47 H 11.249326 11.172305 4.654272 12.615556 12.549176 48 H 9.774642 8.825240 4.627522 11.002010 10.151109 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036205 8.844039 0.000000 24 C 7.816101 2.537486 9.796366 0.000000 25 C 2.088504 7.657092 5.589253 7.943991 0.000000 26 C 8.863034 3.026007 11.097039 1.402629 9.064701 27 C 7.977627 3.773732 9.755376 1.402182 7.751358 28 C 9.901513 4.408750 12.200888 2.424060 9.890142 29 C 9.114579 4.955440 10.989128 2.424702 8.696981 30 C 10.019988 5.215678 12.157201 2.801044 9.726783 31 C 11.246993 6.620591 13.427238 4.229613 10.804089 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816092 6.126253 4.646957 3.869982 34 H 2.644977 4.592445 5.110263 6.042227 4.134002 35 H 6.390869 4.862540 5.727411 4.886716 6.512242 36 H 6.128958 5.779474 4.315680 6.388858 6.559180 37 H 6.991044 4.636394 5.931115 5.351706 7.578699 38 H 3.677386 5.656736 5.119683 5.614998 3.141403 39 H 4.677421 7.270704 3.372761 7.413559 4.267015 40 H 5.003098 8.507867 2.161972 9.978245 6.284226 41 H 5.755402 9.427339 2.144303 9.832594 5.512390 42 H 1.081213 6.934018 5.131896 8.204523 3.148262 43 H 7.602779 1.080661 9.815388 2.947049 8.461785 44 H 3.134150 8.477139 6.176375 8.508769 1.081417 45 H 9.016601 2.729467 11.340670 2.164276 9.445029 46 H 7.369890 4.037326 8.850026 2.145964 7.037113 47 H 10.756233 5.069345 13.191303 3.407429 10.805163 48 H 9.440368 5.897364 11.142520 3.408302 8.796437 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137529 8.072392 7.516127 8.388234 33 H 5.724729 4.959282 6.826979 6.197020 7.035152 34 H 7.067267 6.504723 8.287822 7.812324 8.621905 35 H 6.224142 4.673003 7.163245 5.859124 7.011342 36 H 7.682971 6.353519 8.740565 7.592804 8.705894 37 H 6.511220 5.540269 7.606929 6.790517 7.733303 38 H 6.937296 5.272674 7.792668 6.349011 7.540695 39 H 8.799832 7.016093 9.685935 8.091644 9.375343 40 H 11.144917 10.237303 12.381625 11.568088 12.580707 41 H 11.211654 9.485834 12.145384 10.565211 11.855812 42 H 9.183104 8.526925 10.302011 9.719844 10.551054 43 H 2.918820 4.319603 4.254083 5.319533 5.296679 44 H 9.628661 8.166251 10.342525 8.990659 10.053522 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352667 3.259402 0.000000 34 H 9.983734 2.602146 1.779799 0.000000 35 H 8.252681 3.058808 4.254771 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524661 1.776397 37 H 9.041603 2.475765 4.854601 4.871503 1.774394 38 H 8.708389 4.031755 2.590985 3.460236 3.479937 39 H 10.524018 4.309880 4.524474 4.584989 3.530558 40 H 13.938094 4.492687 6.144220 4.648776 6.444190 41 H 13.000192 5.796713 6.597034 6.121139 5.549540 42 H 11.824351 4.890380 3.588090 2.544640 6.823654 43 H 6.630906 5.145045 4.654727 5.372544 5.919679 44 H 11.034059 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837146 5.914320 7.076182 6.693365 46 H 4.596625 5.569424 4.485469 6.007449 3.808793 47 H 2.673788 8.950454 7.708625 9.122303 8.185016 48 H 2.674431 8.045494 6.697184 8.343873 6.072720 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942848 6.142396 6.049011 4.950044 0.000000 41 H 4.508294 6.276449 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345861 4.639835 43 H 6.815961 5.598578 6.650142 8.331178 9.347674 44 H 7.242556 8.325091 3.665314 4.650118 7.100204 45 H 7.997254 6.729858 7.455308 9.302924 11.181104 46 H 5.517854 4.920978 4.374472 6.001156 9.482352 47 H 9.728448 8.524106 8.818556 10.742194 13.283597 48 H 7.835670 7.198952 6.444965 8.069157 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472522 7.597202 0.000000 44 H 5.775708 4.165362 9.283986 0.000000 45 H 11.649125 9.214042 2.256000 10.091528 0.000000 46 H 8.468164 7.982880 4.790299 7.426980 4.295989 47 H 13.195829 11.109440 4.703398 11.264568 2.453585 48 H 10.510211 10.134712 6.341536 8.971678 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333265148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3147 604. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2314 1691. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000002744 -0.000001911 2 9 0.000000388 -0.000001988 -0.000000409 3 9 -0.000000293 0.000001261 0.000000394 4 8 -0.000000274 0.000001300 0.000000579 5 7 0.000000068 -0.000000825 0.000002682 6 7 0.000000031 -0.000000220 -0.000001318 7 7 -0.000000196 0.000000305 0.000003421 8 7 -0.000000014 -0.000000894 0.000004839 9 7 -0.000000391 0.000002062 -0.000000710 10 6 -0.000000029 0.000000074 0.000000171 11 6 0.000000130 -0.000000347 -0.000001371 12 6 0.000000172 -0.000001123 0.000001255 13 6 -0.000000121 0.000000379 0.000000206 14 6 -0.000000105 0.000000932 -0.000002429 15 6 0.000000272 -0.000000936 -0.000001485 16 6 0.000000183 -0.000000666 0.000000071 17 6 -0.000000353 0.000001743 0.000000580 18 6 0.000000212 -0.000001076 -0.000001521 19 6 0.000000106 -0.000000396 0.000000072 20 6 -0.000000401 0.000002075 0.000000612 21 6 0.000000241 -0.000001641 0.000003581 22 6 0.000000555 -0.000002471 -0.000001766 23 6 -0.000000207 0.000001000 0.000000287 24 6 0.000000162 -0.000000410 -0.000001321 25 6 -0.000000147 0.000000228 0.000004620 26 6 0.000000315 -0.000001182 -0.000001592 27 6 -0.000000168 0.000001020 -0.000000952 28 6 0.000000145 -0.000000551 -0.000001454 29 6 -0.000000271 0.000001653 -0.000000745 30 6 -0.000000132 0.000000881 -0.000001040 31 6 -0.000000303 0.000001511 -0.000000835 32 1 0.000000285 -0.000001164 -0.000001734 33 1 0.000000215 -0.000001288 0.000001272 34 1 0.000000396 -0.000002172 0.000000914 35 1 -0.000000286 0.000001783 -0.000002119 36 1 -0.000000191 0.000001376 -0.000002384 37 1 -0.000000013 0.000000626 -0.000003539 38 1 -0.000000315 0.000001343 0.000001625 39 1 -0.000000541 0.000002569 0.000000771 40 1 0.000000235 -0.000001238 -0.000000184 41 1 -0.000000648 0.000003130 0.000000872 42 1 0.000000406 -0.000002587 0.000003249 43 1 0.000000726 -0.000003335 -0.000001978 44 1 -0.000000389 0.000001083 0.000005458 45 1 0.000000510 -0.000002284 -0.000001977 46 1 -0.000000300 0.000001607 -0.000000692 47 1 0.000000281 -0.000001159 -0.000001672 48 1 -0.000000534 0.000002756 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000012 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= 4.37D-11 DEPred=-2.18D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.20711455D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10964 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 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0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-5.187488D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704298 2.570911 2 9 0 -3.564818 -1.109989 1.739309 3 9 0 -6.999554 -1.094714 -1.432813 4 8 0 -0.861949 0.278068 -1.256853 5 7 0 -2.124832 2.034345 0.723243 6 7 0 1.547883 -1.024380 0.235676 7 7 0 -1.821424 2.733847 -0.390112 8 7 0 -3.503553 3.733391 0.726742 9 7 0 8.642975 0.946352 -1.673442 10 6 0 -1.552119 -0.212994 -0.137304 11 6 0 -0.886020 -1.565479 0.263584 12 6 0 -1.425655 0.802109 1.021573 13 6 0 -3.028448 -0.454666 -0.474034 14 6 0 -0.803085 -2.517104 -0.931046 15 6 0 0.477277 -1.386083 0.874169 16 6 0 -3.962272 -0.887628 0.467557 17 6 0 -3.505742 -0.250978 -1.770247 18 6 0 2.648434 -0.970091 1.060236 19 6 0 -5.297761 -1.109805 0.177560 20 6 0 -4.837590 -0.460813 -2.112653 21 6 0 -3.129636 2.640721 1.372373 22 6 0 2.400713 -1.306957 2.367870 23 6 0 -5.712833 -0.887133 -1.126574 24 6 0 3.943317 -0.567492 0.493731 25 6 0 -2.678050 3.740847 -0.344496 26 6 0 5.121875 -0.592175 1.253835 27 6 0 4.010148 -0.145568 -0.841795 28 6 0 6.330821 -0.203649 0.702327 29 6 0 5.214323 0.244603 -1.404748 30 6 0 6.383949 0.218549 -0.633788 31 6 0 7.629340 0.619720 -1.207265 32 1 0 -1.530003 -2.010461 1.028543 33 1 0 -0.367218 1.031176 1.170264 34 1 0 -1.840318 0.404082 1.947703 35 1 0 -0.145410 -2.104225 -1.697336 36 1 0 -1.793420 -2.677828 -1.364726 37 1 0 -0.405320 -3.484079 -0.612476 38 1 0 -1.056710 1.232909 -1.319136 39 1 0 -2.797723 0.074442 -2.524079 40 1 0 -5.986095 -1.444432 0.944385 41 1 0 -5.196007 -0.299707 -3.123035 42 1 0 -3.543974 2.261817 2.296374 43 1 0 3.083537 -1.339324 3.204848 44 1 0 -2.698151 4.503512 -1.110917 45 1 0 5.101906 -0.923600 2.286758 46 1 0 3.099336 -0.127651 -1.429651 47 1 0 7.236889 -0.227343 1.298251 48 1 0 5.255691 0.570971 -2.438521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329911 8.709046 3.119504 4.804410 7 N 5.922096 4.727465 6.523660 2.775370 1.349415 8 N 7.145108 4.948472 6.340055 4.780374 2.188069 9 N 9.346513 12.841558 15.776963 9.537490 11.084832 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377397 2.814712 5.019898 15 C 1.747557 4.142852 7.830075 3.017314 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387436 5.650156 19 C 6.530188 2.332842 2.342995 4.864172 4.500103 20 C 7.395309 4.108404 2.353318 4.133287 4.650502 21 C 5.946304 3.793659 6.066203 4.199686 1.341154 22 C 1.711045 6.001786 10.141758 5.127951 5.860857 23 C 7.489514 3.588443 1.338851 4.990566 4.983032 24 C 3.976364 7.630062 11.123666 5.183637 6.606410 25 C 7.063499 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715644 12.425766 6.547292 7.726247 27 C 4.971127 8.060540 11.066333 4.908062 6.696219 28 C 6.074675 9.991018 13.529660 7.470366 8.746834 29 C 6.288427 9.423021 12.287122 6.078164 7.848230 30 C 6.761768 10.313805 13.471498 7.272881 8.805567 31 C 8.186360 11.703989 14.730740 8.498304 10.043500 32 H 2.768739 2.335917 6.067359 3.302529 4.099692 33 H 3.269601 3.890121 7.435274 2.588982 2.072531 34 H 3.396700 2.304286 6.347597 3.352949 2.058642 35 H 4.379225 4.948877 6.933136 2.526415 5.187010 36 H 4.785421 3.902692 5.441941 3.101064 5.164690 37 H 3.825407 4.598872 7.061582 3.844150 5.932442 38 H 5.198056 4.597158 6.383428 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417577 6.092141 4.873801 2.130833 43 H 2.446576 6.811829 11.101191 6.171676 6.683345 44 H 7.998421 6.355020 7.067236 4.609480 3.128838 45 H 4.431604 8.685997 12.661351 7.040508 7.963652 46 H 4.900508 7.444343 10.145088 3.985755 6.049885 47 H 6.774614 10.846680 14.521961 8.507360 9.648196 48 H 7.112148 9.903598 12.408746 6.237600 8.161515 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253001 0.000000 9 N 7.607158 10.693256 12.691203 0.000000 10 C 3.226062 2.969900 4.486494 10.375151 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424069 1.545775 13 C 4.665948 3.410361 4.382626 11.816241 1.533408 14 C 3.019357 5.376068 7.007816 10.088346 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516727 4.293472 4.650959 12.916640 2.574844 17 C 5.491903 3.694709 4.702143 12.207960 2.546485 18 C 1.376248 5.983502 7.751188 6.861506 4.433052 19 C 6.846424 5.213524 5.193971 14.212604 3.864356 20 C 6.826897 4.719137 5.237668 13.560923 3.841579 21 C 6.050143 2.196917 1.323096 12.277713 3.593240 22 C 2.313746 6.462275 7.934657 7.770164 4.805989 23 C 7.388678 5.366278 5.446553 14.482747 4.329510 24 C 2.452232 6.701660 8.602777 5.392138 5.542896 25 C 6.395506 1.322853 1.352428 11.736307 4.116249 26 C 3.741239 7.872381 9.663663 4.830544 6.827976 27 C 2.827721 6.519377 8.600137 4.831874 5.607109 28 C 4.875229 8.733922 10.593196 3.508965 7.927535 29 C 4.212374 7.531770 9.628929 3.510028 6.899316 30 C 5.068370 8.585701 10.581487 2.591095 7.963285 31 C 6.462915 9.718756 11.720779 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960806 2.729209 4.163566 9.448674 2.159093 34 H 4.056039 3.300537 3.916810 11.104332 2.193421 35 H 2.787444 5.284392 7.157587 9.302811 2.826533 36 H 4.057029 5.498807 6.957192 11.052073 2.764091 37 H 3.253381 6.381019 7.967712 10.130450 3.498705 38 H 3.781098 1.923717 4.052785 9.710383 1.932044 39 H 5.263834 3.546746 4.945093 11.505363 2.707553 40 H 7.578888 6.048420 5.746324 15.052527 4.727222 41 H 7.568761 5.297086 5.826753 13.970376 4.711690 42 H 6.400982 3.226019 2.151955 12.884549 4.001870 43 H 3.357589 7.319365 8.675437 7.741406 5.824767 44 H 7.099275 2.102362 2.149127 11.899200 4.950428 45 H 4.104653 8.274965 9.908338 5.631969 7.117379 46 H 2.446312 5.786423 7.947064 5.651977 4.828404 47 H 5.842014 9.678443 11.461725 3.490787 8.905487 48 H 4.841933 7.678513 9.835860 3.492843 7.228865 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625458 4.913842 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571845 6.186970 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565993 7.039517 5.325346 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166257 6.698368 8.332599 6.601834 4.727232 27 C 5.216366 5.823933 7.054972 5.366504 4.118809 28 C 7.357300 7.827923 9.436246 7.675454 5.974249 29 C 6.578292 7.091344 8.324571 6.637818 5.503836 30 C 7.539264 8.004417 9.437794 7.695819 6.303773 31 C 8.913465 9.327053 10.736870 9.001209 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180702 3.539692 1.090966 2.741552 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615288 6.464017 41 H 5.625598 5.710282 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914104 6.384889 5.612513 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352992 6.869339 8.599100 6.911037 4.857622 46 H 4.562616 5.229579 6.210465 4.602932 3.710314 47 H 8.297156 8.727886 10.419684 8.651818 6.871308 48 H 7.041762 7.527686 8.575436 6.965447 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287125 6.820666 4.493862 4.968101 22 C 6.653916 7.288711 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912111 7.791935 1.469604 9.262375 9.160182 25 C 4.871492 4.318854 7.248286 5.537532 5.044198 26 C 9.122897 9.148621 2.509624 10.487857 10.513869 27 C 8.113232 7.573753 2.480287 9.413077 8.944100 28 C 10.318463 10.142673 3.778293 11.675634 11.520574 29 C 9.433842 8.741781 3.759709 10.716438 10.101470 30 C 10.463311 9.965841 4.270440 11.784956 11.338938 31 C 11.808581 11.183252 5.698990 13.115600 12.546379 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135216 4.487856 3.620957 5.466216 5.743500 34 H 2.891718 4.126244 4.777536 4.168834 5.120368 35 H 4.553603 3.838186 4.086077 5.572328 4.988972 36 H 3.356486 2.997682 5.341056 4.137361 3.839469 37 H 4.534306 4.626661 4.294592 5.495209 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218224 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400080 1.084108 42 H 3.665863 4.780482 7.093602 4.351205 5.340944 43 H 7.572332 8.327944 2.219236 8.914220 9.580806 44 H 5.757948 4.867452 7.953629 6.318819 5.497744 45 H 9.245004 9.539566 2.743363 10.613033 10.879456 46 H 7.351413 6.615003 2.666937 8.605754 7.973222 47 H 11.249321 11.172303 4.654272 12.615552 12.549176 48 H 9.774642 8.825242 4.627522 11.002011 10.151112 21 22 23 24 25 21 C 0.000000 22 C 6.867309 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816092 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589253 7.943986 0.000000 26 C 8.863019 3.026006 11.097038 1.402629 9.064689 27 C 7.977623 3.773733 9.755377 1.402182 7.751356 28 C 9.901497 4.408750 12.200886 2.424060 9.890128 29 C 9.114573 4.955441 10.989129 2.424702 8.696977 30 C 10.019976 5.215678 12.157201 2.801044 9.726773 31 C 11.246979 6.620591 13.427238 4.229613 10.804078 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816093 6.126253 4.646950 3.869983 34 H 2.644976 4.592444 5.110263 6.042220 4.134002 35 H 6.390871 4.862538 5.727415 4.886717 6.512243 36 H 6.128960 5.779473 4.315681 6.388860 6.559179 37 H 6.991045 4.636393 5.931115 5.351712 7.578699 38 H 3.677387 5.656740 5.119682 5.614997 3.141404 39 H 4.677424 7.270706 3.372761 7.413560 4.267016 40 H 5.003100 8.507864 2.161972 9.978243 6.284226 41 H 5.755406 9.427340 2.144303 9.832595 5.512391 42 H 1.081213 6.934015 5.131902 8.204513 3.148262 43 H 7.602779 1.080661 9.815387 2.947049 8.461789 44 H 3.134150 8.477141 6.176375 8.508764 1.081417 45 H 9.016583 2.729466 11.340668 2.164276 9.445014 46 H 7.369893 4.037326 8.850028 2.145964 7.037118 47 H 10.756214 5.069345 13.191301 3.407429 10.805146 48 H 9.440365 5.897365 11.142522 3.408303 8.796437 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805128 6.137529 8.072393 7.516126 8.388234 33 H 5.724718 4.959278 6.826967 6.197014 7.035142 34 H 7.067257 6.504720 8.287811 7.812319 8.621897 35 H 6.224146 4.673002 7.163248 5.859125 7.011344 36 H 7.682976 6.353518 8.740569 7.592804 8.705897 37 H 6.511230 5.540271 7.606939 6.790520 7.733310 38 H 6.937292 5.272675 7.792664 6.349011 7.540692 39 H 8.799832 7.016095 9.685935 8.091647 9.375344 40 H 11.144914 10.237303 12.381622 11.568087 12.580705 41 H 11.211655 9.485837 12.145384 10.565214 11.855814 42 H 9.183088 8.526920 10.301994 9.719837 10.551041 43 H 2.918819 4.319604 4.254083 5.319534 5.296679 44 H 9.628650 8.166251 10.342512 8.990656 10.053513 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352657 3.259402 0.000000 34 H 9.983725 2.602146 1.779799 0.000000 35 H 8.252683 3.058808 4.254770 4.738210 0.000000 36 H 9.984339 2.498501 4.713484 4.524661 1.776397 37 H 9.041610 2.475764 4.854600 4.871502 1.774394 38 H 8.708386 4.031755 2.590986 3.460236 3.479938 39 H 10.524019 4.309879 4.524474 4.584989 3.530561 40 H 13.938092 4.492686 6.144220 4.648776 6.444193 41 H 13.000194 5.796711 6.597035 6.121139 5.549543 42 H 11.824336 4.890382 3.588089 2.544640 6.823656 43 H 6.630906 5.145044 4.654729 5.372544 5.919677 44 H 11.034047 6.955120 4.763839 5.186170 7.107922 45 H 4.580171 6.837147 5.914306 7.076169 6.693370 46 H 4.596625 5.569423 4.485469 6.007449 3.808789 47 H 2.673788 8.950455 7.708612 9.122291 8.185021 48 H 2.674431 8.045494 6.697180 8.343870 6.072719 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150827 4.694773 2.413517 0.000000 40 H 4.942852 6.142396 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768306 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345865 4.639840 43 H 6.815960 5.598576 6.650147 8.331180 9.347672 44 H 7.242555 8.325090 3.665314 4.650119 7.100202 45 H 7.997260 6.729870 7.455304 9.302923 11.181100 46 H 5.517851 4.920976 4.374478 6.001160 9.482353 47 H 9.728453 8.524117 8.818551 10.742194 13.283593 48 H 7.835668 7.198953 6.444966 8.069160 11.911493 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472523 7.597200 0.000000 44 H 5.775708 4.165362 9.283990 0.000000 45 H 11.649125 9.214022 2.255998 10.091513 0.000000 46 H 8.468168 7.982881 4.790301 7.426986 4.295989 47 H 13.195829 11.109418 4.703398 11.264551 2.453585 48 H 10.510215 10.134707 6.341537 8.971678 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333940798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2426 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000564 -0.000002700 -0.000001801 2 9 0.000000380 -0.000001996 -0.000000386 3 9 -0.000000274 0.000001263 0.000000395 4 8 -0.000000284 0.000001284 0.000000595 5 7 0.000000111 -0.000000877 0.000002703 6 7 -0.000000043 -0.000000281 -0.000001215 7 7 -0.000000185 0.000000446 0.000003353 8 7 0.000000102 -0.000000969 0.000004798 9 7 -0.000000482 0.000002011 -0.000000670 10 6 0.000000025 0.000000095 0.000000130 11 6 0.000000184 -0.000000383 -0.000001380 12 6 0.000000218 -0.000001203 0.000001242 13 6 -0.000000060 0.000000408 0.000000240 14 6 -0.000000117 0.000000977 -0.000002407 15 6 0.000000405 -0.000000883 -0.000001657 16 6 0.000000240 -0.000000678 0.000000171 17 6 -0.000000457 0.000001758 0.000000445 18 6 0.000000205 -0.000001040 -0.000001588 19 6 -0.000000044 -0.000000410 -0.000000031 20 6 -0.000000358 0.000002075 0.000000638 21 6 0.000000064 -0.000001522 0.000003587 22 6 0.000000558 -0.000002484 -0.000001800 23 6 -0.000000180 0.000000994 0.000000304 24 6 0.000000149 -0.000000424 -0.000001309 25 6 -0.000000186 0.000000222 0.000004624 26 6 0.000000270 -0.000001193 -0.000001623 27 6 -0.000000206 0.000001015 -0.000000872 28 6 0.000000116 -0.000000603 -0.000001388 29 6 -0.000000378 0.000001673 -0.000000792 30 6 -0.000000240 0.000000825 -0.000000950 31 6 0.000000042 0.000001647 -0.000000999 32 1 0.000000249 -0.000001185 -0.000001718 33 1 0.000000234 -0.000001276 0.000001270 34 1 0.000000376 -0.000002183 0.000000942 35 1 -0.000000290 0.000001782 -0.000002116 36 1 -0.000000213 0.000001361 -0.000002396 37 1 -0.000000002 0.000000622 -0.000003545 38 1 -0.000000323 0.000001330 0.000001666 39 1 -0.000000539 0.000002578 0.000000778 40 1 0.000000255 -0.000001241 -0.000000168 41 1 -0.000000636 0.000003129 0.000000900 42 1 0.000000402 -0.000002624 0.000003263 43 1 0.000000728 -0.000003334 -0.000001963 44 1 -0.000000390 0.000001064 0.000005484 45 1 0.000000516 -0.000002302 -0.000001978 46 1 -0.000000303 0.000001627 -0.000000689 47 1 0.000000313 -0.000001177 -0.000001678 48 1 -0.000000518 0.000002779 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005484 RMS 0.000001491 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 0.000000039 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 Trust test= 0.00D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.48692146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 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-3.13705 D102 0.01130 -0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.042401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704221 2.570939 2 9 0 -3.564830 -1.110001 1.739303 3 9 0 -6.999535 -1.094750 -1.432854 4 8 0 -0.861944 0.278086 -1.256829 5 7 0 -2.124863 2.034351 0.723251 6 7 0 1.547890 -1.024372 0.235686 7 7 0 -1.821441 2.733860 -0.390096 8 7 0 -3.503605 3.733381 0.726727 9 7 0 8.642991 0.946285 -1.673478 10 6 0 -1.552122 -0.212982 -0.137287 11 6 0 -0.886014 -1.565463 0.263605 12 6 0 -1.425678 0.802121 1.021590 13 6 0 -3.028444 -0.454667 -0.474033 14 6 0 -0.803073 -2.517090 -0.931022 15 6 0 0.477283 -1.386054 0.874187 16 6 0 -3.962273 -0.887641 0.467548 17 6 0 -3.505728 -0.250978 -1.770249 18 6 0 2.648442 -0.970067 1.060244 19 6 0 -5.297758 -1.109830 0.177537 20 6 0 -4.837570 -0.460825 -2.112669 21 6 0 -3.129688 2.640713 1.372362 22 6 0 2.400718 -1.306895 2.367887 23 6 0 -5.712819 -0.887158 -1.126600 24 6 0 3.943326 -0.567490 0.493728 25 6 0 -2.678080 3.740849 -0.344495 26 6 0 5.121899 -0.592248 1.253806 27 6 0 4.010144 -0.145512 -0.841781 28 6 0 6.330846 -0.203738 0.702290 29 6 0 5.214321 0.244643 -1.404742 30 6 0 6.383962 0.218516 -0.633807 31 6 0 7.629355 0.619669 -1.207293 32 1 0 -1.529993 -2.010446 1.028566 33 1 0 -0.367245 1.031198 1.170293 34 1 0 -1.840348 0.404092 1.947716 35 1 0 -0.145410 -2.104204 -1.697319 36 1 0 -1.793409 -2.677831 -1.364695 37 1 0 -0.405291 -3.484059 -0.612452 38 1 0 -1.056707 1.232927 -1.319110 39 1 0 -2.797705 0.074451 -2.524074 40 1 0 -5.986096 -1.444466 0.944355 41 1 0 -5.195978 -0.299719 -3.123054 42 1 0 -3.544040 2.261800 2.296354 43 1 0 3.083542 -1.339234 3.204867 44 1 0 -2.698176 4.503517 -1.110913 45 1 0 5.101939 -0.923725 2.286713 46 1 0 3.099320 -0.127539 -1.429618 47 1 0 7.236927 -0.227491 1.298193 48 1 0 5.255678 0.571055 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601749 4.267223 6.291716 0.000000 5 N 5.064509 3.604555 6.180816 2.932601 0.000000 6 N 2.560083 5.329925 8.709044 3.119503 4.804437 7 N 5.922063 4.727474 6.523668 2.775371 1.349415 8 N 7.145085 4.948475 6.340045 4.780368 2.188069 9 N 9.346512 12.841585 15.776956 9.537499 11.084894 10 C 3.853944 2.894345 5.668361 1.403876 2.473674 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662093 2.957582 6.378894 2.404912 1.447845 13 C 5.010130 2.369816 4.135046 2.417317 2.906055 14 C 3.915743 4.091190 6.377384 2.814717 5.019897 15 C 1.747559 4.142862 7.830077 3.017304 4.300362 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249760 3.613637 3.610052 2.744650 3.653363 18 C 2.535651 6.251836 9.965668 4.387427 5.650179 19 C 6.530198 2.332843 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650497 21 C 5.946285 3.793659 6.066188 4.199680 1.341154 22 C 1.711045 6.001804 10.141765 5.127933 5.860856 23 C 7.489521 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630084 11.123665 5.183634 6.606449 25 C 7.063469 5.353437 6.575904 4.015150 2.087647 26 C 4.700494 8.715678 12.425772 6.547300 7.726323 27 C 4.971126 8.060550 11.066320 4.908048 6.696225 28 C 6.074675 9.991052 13.529664 7.470377 8.746914 29 C 6.288426 9.423034 12.287108 6.078156 7.848250 30 C 6.761767 10.313829 13.471493 7.272885 8.805621 31 C 8.186359 11.704015 14.730734 8.498311 10.043560 32 H 2.768744 2.335918 6.067369 3.302529 4.099691 33 H 3.269566 3.890123 7.435274 2.588982 2.072530 34 H 3.396687 2.304290 6.347597 3.352948 2.058642 35 H 4.379242 4.948863 6.933107 2.526413 5.187006 36 H 4.785431 3.902669 5.441924 3.101082 5.164691 37 H 3.825429 4.598868 7.061579 3.844150 5.932442 38 H 5.198024 4.597160 6.383433 0.976489 2.440179 39 H 6.457638 4.490857 4.495906 2.322617 3.852148 40 H 6.933478 2.570279 2.607773 5.836894 5.201939 41 H 8.350778 5.192275 2.596472 4.753999 5.447357 42 H 5.850971 3.417569 6.092115 4.873794 2.130833 43 H 2.446576 6.811848 11.101201 6.171654 6.683335 44 H 7.998389 6.355030 7.067244 4.609479 3.128838 45 H 4.431603 8.686038 12.661363 7.040522 7.963749 46 H 4.900507 7.444340 10.145067 3.985725 6.049852 47 H 6.774614 10.846721 14.521970 8.507376 9.648295 48 H 7.112147 9.903604 12.408726 6.237586 8.161513 6 7 8 9 10 6 N 0.000000 7 N 5.086089 0.000000 8 N 6.956646 2.253000 0.000000 9 N 7.607158 10.693308 12.691283 0.000000 10 C 3.226071 2.969903 4.486490 10.375168 0.000000 11 C 2.493481 4.448205 5.928238 10.043063 1.560006 12 C 3.577126 2.425098 3.605136 10.424120 1.545775 13 C 4.665951 3.410367 4.382618 11.816249 1.533407 14 C 3.019345 5.376072 7.007809 10.088327 2.549510 15 C 1.297959 4.884285 6.486742 8.866183 2.552971 16 C 5.516734 4.293481 4.650956 12.916654 2.574844 17 C 5.491900 3.694712 4.702128 12.207956 2.546485 18 C 1.376248 5.983512 7.751215 6.861506 4.433056 19 C 6.846429 5.213534 5.193966 14.212613 3.864356 20 C 6.826892 4.719142 5.237652 13.560913 3.841579 21 C 6.050175 2.196917 1.323096 12.277793 3.593235 22 C 2.313746 6.462260 7.934659 7.770163 4.805984 23 C 7.388677 5.366286 5.446543 14.482744 4.329510 24 C 2.452232 6.701686 8.602822 5.392138 5.542905 25 C 6.395527 1.322852 1.352428 11.736373 4.116249 26 C 3.741235 7.872444 9.663757 4.830545 6.827996 27 C 2.827724 6.519370 8.600142 4.831875 5.607108 28 C 4.875226 8.733990 10.593296 3.508966 7.927557 29 C 4.212377 7.531776 9.628949 3.510029 6.899319 30 C 5.068371 8.585743 10.581555 2.591096 7.963300 31 C 6.462916 9.718805 11.720854 1.162525 9.281042 32 H 3.327817 4.960442 6.080937 10.933111 2.142564 33 H 2.960845 2.729205 4.163567 9.448735 2.159094 34 H 4.056071 3.300537 3.916811 11.104388 2.193421 35 H 2.787437 5.284390 7.157574 9.302798 2.826527 36 H 4.057021 5.498820 6.957187 11.052059 2.764096 37 H 3.253354 6.381021 7.967708 10.130406 3.498706 38 H 3.781099 1.923716 4.052780 9.710401 1.932044 39 H 5.263828 3.546746 4.945075 11.505353 2.707554 40 H 7.578894 6.048430 5.746322 15.052539 4.727222 41 H 7.568752 5.297089 5.826734 13.970357 4.711689 42 H 6.401018 3.226019 2.151956 12.884637 4.001862 43 H 3.357589 7.319338 8.675431 7.741404 5.824759 44 H 7.099293 2.102362 2.149127 11.899262 4.950430 45 H 4.104645 8.275049 9.908460 5.631971 7.117405 46 H 2.446320 5.786372 7.947021 5.651978 4.828388 47 H 5.842010 9.678531 11.461854 3.490788 8.905514 48 H 4.841938 7.678497 9.835853 3.492843 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523487 2.526908 0.000000 14 C 1.529578 3.900961 3.068339 0.000000 15 C 1.504519 2.903636 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819901 4.485914 17 C 3.567539 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443039 5.903107 4.274503 2.218466 19 C 4.436045 4.400112 2.450218 4.838541 5.823463 20 C 4.741487 4.802043 2.440922 4.679923 6.166443 21 C 4.894418 2.531227 3.605662 6.109145 5.428929 22 C 3.911198 4.571846 6.186971 4.755171 2.436598 23 C 5.068611 5.084089 2.796205 5.176923 6.524524 24 C 4.936743 5.566029 7.039522 5.325332 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166252 6.698430 8.332614 6.601802 4.727229 27 C 5.216368 5.823944 7.054965 5.366508 4.118810 28 C 7.357296 7.827987 9.436261 7.675423 5.974247 29 C 6.578294 7.091365 8.324568 6.637817 5.503837 30 C 7.539263 8.004462 9.437801 7.695801 6.303773 31 C 8.913465 9.327102 10.736878 9.001191 7.714119 32 H 1.094479 2.814510 2.631275 2.150601 2.107808 33 H 2.798903 1.093101 3.463176 4.146785 2.577599 34 H 2.761545 1.089995 2.830884 4.230411 3.119054 35 H 2.164246 4.180703 3.539674 1.090966 2.741556 36 H 2.170735 4.235522 2.694634 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718576 38 H 3.219489 2.408445 2.729446 3.778567 3.744695 39 H 3.756998 3.870878 2.129760 3.637644 4.940324 40 H 5.146736 5.084341 3.426255 5.615272 6.464023 41 H 5.625598 5.710279 3.426299 5.386961 7.024525 42 H 5.083809 2.871087 3.914086 6.384877 5.612525 43 H 4.945662 5.448409 7.188403 5.796438 3.496690 44 H 6.481184 4.457258 5.009818 7.274112 6.979341 45 H 6.352982 6.869416 8.599120 6.910992 4.857615 46 H 4.562622 5.229561 6.210447 4.602959 3.710318 47 H 8.297151 8.727963 10.419704 8.651778 6.871305 48 H 7.041766 7.527692 8.575426 6.965458 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637743 6.811944 0.000000 19 C 1.384556 2.782602 7.996299 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736464 4.287108 6.820699 4.493852 4.968082 22 C 6.653925 7.288706 1.372863 8.006436 8.554766 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912122 7.791930 1.469603 9.262383 9.160175 25 C 4.871497 4.318850 7.248301 5.537537 5.044195 26 C 9.122918 9.148624 2.509622 10.487874 10.513869 27 C 8.113232 7.573738 2.480287 9.413074 8.944082 28 C 10.318485 10.142676 3.778293 11.675651 11.520573 29 C 9.433844 8.741766 3.759709 10.716436 10.101453 30 C 10.463324 9.965836 4.270439 11.784964 11.338929 31 C 11.808595 11.183247 5.698990 13.115608 12.546369 32 H 2.737046 3.851314 4.306125 3.966285 4.817545 33 H 4.135217 4.487855 3.620986 5.466217 5.743499 34 H 2.891719 4.126242 4.777568 4.168834 5.120366 35 H 4.553583 3.838164 4.086077 5.572303 4.988945 36 H 3.356466 2.997687 5.341051 4.137339 3.839466 37 H 4.534303 4.626663 4.294572 5.495205 5.570968 38 H 4.016374 2.898828 4.923681 5.070994 4.218229 39 H 3.351364 1.084183 6.602944 3.866716 2.148679 40 H 2.152500 3.865968 8.648336 1.083420 3.410580 41 H 3.841888 2.165503 8.915395 3.400079 1.084108 42 H 3.665846 4.780459 7.093643 4.351184 5.340917 43 H 7.572342 8.327938 2.219235 8.914233 9.580804 44 H 5.757956 4.867452 7.953638 6.318829 5.497746 45 H 9.245032 9.539574 2.743360 10.613057 10.879461 46 H 7.351401 6.614978 2.666938 8.605741 7.973196 47 H 11.249349 11.172310 4.654271 12.615575 12.549179 48 H 9.774638 8.825221 4.627522 11.002002 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036194 8.844044 0.000000 24 C 7.816142 2.537485 9.796366 0.000000 25 C 2.088504 7.657084 5.589256 7.944018 0.000000 26 C 8.863113 3.026008 11.097046 1.402628 9.064766 27 C 7.977636 3.773729 9.755366 1.402182 7.751351 28 C 9.901596 4.408750 12.200893 2.424060 9.890212 29 C 9.114600 4.955438 10.989118 2.424701 8.696986 30 C 10.020044 5.215676 12.157198 2.801044 9.726826 31 C 11.247055 6.620590 13.427235 4.229614 10.804138 32 H 4.930568 4.211800 4.837618 5.685543 6.023355 33 H 3.203507 3.816089 6.126253 4.646995 3.869981 34 H 2.644977 4.592457 5.110262 6.042262 4.134003 35 H 6.390860 4.862548 5.727388 4.886710 6.512235 36 H 6.128950 5.779475 4.315667 6.388850 6.559185 37 H 6.991041 4.636394 5.931113 5.351680 7.578698 38 H 3.677381 5.656716 5.119687 5.614998 3.141401 39 H 4.677406 7.270695 3.372761 7.413549 4.267007 40 H 5.003093 8.507880 2.161973 9.978254 6.284233 41 H 5.755385 9.427334 2.144303 9.832583 5.512385 42 H 1.081213 6.934036 5.131876 8.204571 3.148262 43 H 7.602781 1.080661 9.815393 2.947048 8.461768 44 H 3.134151 8.477126 6.176382 8.508791 1.081417 45 H 9.016703 2.729470 11.340681 2.164275 9.445116 46 H 7.369862 4.037323 8.850008 2.145964 7.037065 47 H 10.756338 5.069346 13.191312 3.407429 10.805254 48 H 9.440367 5.897361 11.142504 3.408302 8.796419 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805122 6.137532 8.072388 7.516128 8.388233 33 H 5.724793 4.959297 6.827043 6.197044 7.035199 34 H 7.067326 6.504738 8.287880 7.812346 8.621948 35 H 6.224122 4.673012 7.163224 5.859129 7.011332 36 H 7.682948 6.353527 8.740542 7.592808 8.705884 37 H 6.511168 5.540266 7.606878 6.790506 7.733270 38 H 6.937314 5.272657 7.792689 6.349002 7.540704 39 H 8.799829 7.016074 9.685931 8.091627 9.375333 40 H 11.144935 10.237302 12.381642 11.568088 12.580716 41 H 11.211649 9.485814 12.145376 10.565190 11.855797 42 H 9.183191 8.526942 10.302102 9.719872 10.551117 43 H 2.918823 4.319598 4.254084 5.319528 5.296677 44 H 9.628722 8.166239 10.342591 8.990658 10.053561 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352717 3.259398 0.000000 34 H 9.983779 2.602144 1.779799 0.000000 35 H 8.252671 3.058808 4.254781 4.738211 0.000000 36 H 9.984326 2.498497 4.713492 4.524657 1.776397 37 H 9.041568 2.475768 4.854603 4.871505 1.774393 38 H 8.708402 4.031755 2.590981 3.460233 3.479935 39 H 10.524008 4.309888 4.524473 4.584987 3.530543 40 H 13.938104 4.492691 6.144220 4.648776 6.444168 41 H 13.000176 5.796721 6.597033 6.121137 5.549516 42 H 11.824419 4.890374 3.588094 2.544641 6.823643 43 H 6.630904 5.145048 4.654715 5.372551 5.919690 44 H 11.034104 6.955123 4.763836 5.186171 7.107916 45 H 4.580172 6.837136 5.914397 7.076254 6.693334 46 H 4.596625 5.569430 4.485453 6.007441 3.808824 47 H 2.673789 8.950448 7.708702 9.122374 8.184989 48 H 2.674431 8.045498 6.697193 8.343883 6.072735 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979803 4.813903 0.000000 39 H 3.150845 4.694777 2.413520 0.000000 40 H 4.942825 6.142391 6.049014 4.950044 0.000000 41 H 4.508295 6.276450 4.768310 2.500099 4.298668 42 H 6.392804 7.164342 4.507436 5.345843 4.639821 43 H 6.815965 5.598584 6.650116 8.331166 9.347690 44 H 7.242566 8.325091 3.665314 4.650113 7.100214 45 H 7.997218 6.729789 7.455336 9.302925 11.181128 46 H 5.517880 4.921004 4.374431 6.001128 9.482343 47 H 9.728417 8.524042 8.818586 10.742194 13.283620 48 H 7.835684 7.198956 6.444945 8.069133 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217737 0.000000 43 H 10.472518 7.597216 0.000000 44 H 5.775708 4.165363 9.283962 0.000000 45 H 11.649123 9.214154 2.256011 10.091611 0.000000 46 H 8.468137 7.982860 4.790293 7.426925 4.295988 47 H 13.195824 11.109552 4.703402 11.264657 2.453586 48 H 10.510185 10.134719 6.341529 8.971652 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758336 0.0625375 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3329676882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000583 -0.000002958 -0.000002205 2 9 0.000000424 -0.000001972 -0.000000429 3 9 -0.000000159 0.000001267 0.000000460 4 8 -0.000000173 0.000001253 0.000000459 5 7 0.000000097 -0.000000986 0.000002743 6 7 0.000000621 -0.000000161 -0.000001662 7 7 0.000000058 0.000000016 0.000003350 8 7 -0.000000292 -0.000000831 0.000004775 9 7 -0.000000130 0.000002194 -0.000000845 10 6 -0.000000057 0.000000005 0.000000252 11 6 -0.000000133 -0.000000264 -0.000001302 12 6 0.000000071 -0.000000961 0.000001351 13 6 -0.000000224 0.000000359 0.000000016 14 6 -0.000000047 0.000000729 -0.000002559 15 6 -0.000000196 -0.000000972 -0.000000829 16 6 -0.000000288 -0.000000726 -0.000000120 17 6 -0.000000114 0.000001708 0.000000885 18 6 0.000000070 -0.000001156 -0.000001442 19 6 0.000000677 -0.000000345 0.000000385 20 6 -0.000000645 0.000002035 0.000000641 21 6 0.000000499 -0.000001565 0.000003505 22 6 0.000000665 -0.000002309 -0.000001726 23 6 -0.000000383 0.000001027 0.000000127 24 6 0.000000189 -0.000000361 -0.000001320 25 6 -0.000000364 0.000000334 0.000005036 26 6 0.000000344 -0.000001221 -0.000001532 27 6 -0.000000132 0.000001071 -0.000001159 28 6 0.000000248 -0.000000558 -0.000001292 29 6 -0.000000305 0.000001620 -0.000000701 30 6 0.000000001 0.000001004 -0.000001264 31 6 -0.000000866 0.000001247 -0.000000527 32 1 0.000000392 -0.000001073 -0.000001775 33 1 0.000000162 -0.000001314 0.000001267 34 1 0.000000433 -0.000002121 0.000000832 35 1 -0.000000262 0.000001816 -0.000002128 36 1 -0.000000125 0.000001434 -0.000002335 37 1 -0.000000066 0.000000644 -0.000003497 38 1 -0.000000352 0.000001472 0.000001497 39 1 -0.000000480 0.000002570 0.000000755 40 1 0.000000164 -0.000001236 -0.000000269 41 1 -0.000000695 0.000003138 0.000000769 42 1 0.000000433 -0.000002493 0.000003199 43 1 0.000000708 -0.000003324 -0.000002042 44 1 -0.000000336 0.000001031 0.000005420 45 1 0.000000515 -0.000002264 -0.000001998 46 1 -0.000000241 0.000001586 -0.000000657 47 1 0.000000263 -0.000001139 -0.000001678 48 1 -0.000000554 0.000002752 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000094 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= 7.46D-11 DEPred=-2.04D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.03955285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41949 0.58051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 -0.00000 1.87774 A24 1.89528 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 -0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 0.00000 2.10973 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1.06352 D62 -1.02599 0.00000 0.00001 0.00000 0.00001 -1.02598 D63 1.92542 0.00000 0.00002 0.00001 0.00002 1.92544 D64 -1.24357 -0.00000 0.00001 0.00000 0.00002 -1.24355 D65 -2.17939 0.00000 0.00002 0.00001 0.00002 -2.17936 D66 0.93481 0.00000 0.00002 0.00001 0.00002 0.93483 D67 -0.11277 0.00000 0.00002 0.00001 0.00002 -0.11275 D68 3.00143 0.00000 0.00002 0.00001 0.00002 3.00145 D69 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D71 3.13615 -0.00000 -0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 -0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00158 D86 -3.13623 -0.00000 -0.00001 0.00000 -0.00001 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 0.00000 3.13942 D88 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D89 -3.05329 -0.00000 -0.00005 0.00001 -0.00004 -3.05333 D90 0.08881 -0.00000 -0.00005 0.00001 -0.00004 0.08877 D91 0.09220 -0.00000 -0.00005 0.00001 -0.00004 0.09216 D92 -3.04889 -0.00000 -0.00005 0.00001 -0.00004 -3.04893 D93 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 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3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.719137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704276 2.570921 2 9 0 -3.564821 -1.109988 1.739309 3 9 0 -6.999548 -1.094727 -1.432823 4 8 0 -0.861947 0.278071 -1.256847 5 7 0 -2.124840 2.034347 0.723242 6 7 0 1.547885 -1.024377 0.235680 7 7 0 -1.821428 2.733849 -0.390113 8 7 0 -3.503567 3.733390 0.726730 9 7 0 8.642978 0.946337 -1.673451 10 6 0 -1.552120 -0.212991 -0.137299 11 6 0 -0.886019 -1.565475 0.263593 12 6 0 -1.425661 0.802114 1.021576 13 6 0 -3.028447 -0.454667 -0.474034 14 6 0 -0.803082 -2.517103 -0.931035 15 6 0 0.477279 -1.386074 0.874177 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505738 -0.250981 -1.770248 18 6 0 2.648436 -0.970084 1.060239 19 6 0 -5.297761 -1.109811 0.177555 20 6 0 -4.837584 -0.460820 -2.112658 21 6 0 -3.129650 2.640721 1.372365 22 6 0 2.400715 -1.306939 2.367876 23 6 0 -5.712829 -0.887142 -1.126580 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678058 3.740847 -0.344503 26 6 0 5.121885 -0.592214 1.253821 27 6 0 4.010143 -0.145533 -0.841785 28 6 0 6.330831 -0.203691 0.702311 29 6 0 5.214318 0.244635 -1.404740 30 6 0 6.383952 0.218542 -0.633793 31 6 0 7.629343 0.619709 -1.207272 32 1 0 -1.530001 -2.010454 1.028553 33 1 0 -0.367225 1.031183 1.170270 34 1 0 -1.840326 0.404088 1.947706 35 1 0 -0.145409 -2.104224 -1.697327 36 1 0 -1.793417 -2.677831 -1.364713 37 1 0 -0.405314 -3.484076 -0.612462 38 1 0 -1.056709 1.232911 -1.319132 39 1 0 -2.797717 0.074439 -2.524079 40 1 0 -5.986096 -1.444439 0.944378 41 1 0 -5.195998 -0.299716 -3.123040 42 1 0 -3.543991 2.261817 2.296364 43 1 0 3.083539 -1.339296 3.204854 44 1 0 -2.698158 4.503511 -1.110925 45 1 0 5.101921 -0.923670 2.286735 46 1 0 3.099325 -0.127587 -1.429631 47 1 0 7.236906 -0.227416 1.298225 48 1 0 5.255680 0.571030 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601766 4.267223 6.291716 0.000000 5 N 5.064530 3.604551 6.180817 2.932603 0.000000 6 N 2.560083 5.329915 8.709045 3.119503 4.804417 7 N 5.922089 4.727467 6.523662 2.775370 1.349415 8 N 7.145104 4.948472 6.340052 4.780373 2.188069 9 N 9.346512 12.841564 15.776961 9.537491 11.084846 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662112 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091199 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650501 21 C 5.946301 3.793658 6.066199 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127947 5.860858 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630068 11.123665 5.183636 6.606420 25 C 7.063493 5.353431 6.575902 4.015152 2.087647 26 C 4.700494 8.715656 12.425769 6.547297 7.726277 27 C 4.971127 8.060540 11.066327 4.908052 6.696208 28 C 6.074675 9.991029 13.529662 7.470371 8.746863 29 C 6.288426 9.423022 12.287116 6.078157 7.848224 30 C 6.761767 10.313811 13.471496 7.272881 8.805579 31 C 8.186359 11.703996 14.730738 8.498305 10.043514 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269593 3.890121 7.435274 2.588982 2.072530 34 H 3.396698 2.304287 6.347597 3.352949 2.058642 35 H 4.379229 4.948873 6.933128 2.526416 5.187010 36 H 4.785423 3.902686 5.441935 3.101069 5.164690 37 H 3.825411 4.598870 7.061580 3.844150 5.932442 38 H 5.198049 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417574 6.092134 4.873800 2.130833 43 H 2.446576 6.811836 11.101194 6.171670 6.683344 44 H 7.998414 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040517 7.963696 46 H 4.900508 7.444336 10.145078 3.985736 6.049853 47 H 6.774614 10.846695 14.521965 8.507369 9.648236 48 H 7.112148 9.903595 12.408738 6.237588 8.161496 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956626 2.253001 0.000000 9 N 7.607158 10.693267 12.691221 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424081 1.545775 13 C 4.665948 3.410363 4.382624 11.816242 1.533408 14 C 3.019354 5.376070 7.007814 10.088343 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916643 2.574844 17 C 5.491902 3.694710 4.702139 12.207958 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846425 5.213527 5.193969 14.212606 3.864356 20 C 6.826895 4.719138 5.237663 13.560920 3.841579 21 C 6.050151 2.196917 1.323096 12.277732 3.593238 22 C 2.313746 6.462272 7.934659 7.770163 4.805989 23 C 7.388677 5.366280 5.446550 14.482746 4.329510 24 C 2.452232 6.701667 8.602789 5.392138 5.542898 25 C 6.395511 1.322853 1.352428 11.736322 4.116249 26 C 3.741237 7.872409 9.663700 4.830544 6.827984 27 C 2.827722 6.519362 8.600123 4.831875 5.607104 28 C 4.875227 8.733949 10.593233 3.508965 7.927543 29 C 4.212375 7.531758 9.628920 3.510029 6.899312 30 C 5.068370 8.585710 10.581504 2.591095 7.963288 31 C 6.462915 9.718766 11.720796 1.162525 9.281029 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960816 2.729208 4.163567 9.448688 2.159093 34 H 4.056047 3.300537 3.916810 11.104345 2.193421 35 H 2.787442 5.284392 7.157584 9.302809 2.826532 36 H 4.057027 5.498810 6.957190 11.052071 2.764092 37 H 3.253375 6.381020 7.967711 10.130442 3.498705 38 H 3.781098 1.923717 4.052784 9.710386 1.932044 39 H 5.263832 3.546747 4.945088 11.505359 2.707553 40 H 7.578889 6.048422 5.746323 15.052529 4.727222 41 H 7.568758 5.297087 5.826749 13.970370 4.711690 42 H 6.400992 3.226019 2.151955 12.884570 4.001868 43 H 3.357589 7.319358 8.675437 7.741404 5.824765 44 H 7.099279 2.102362 2.149127 11.899213 4.950428 45 H 4.104649 8.275006 9.908393 5.631970 7.117392 46 H 2.446316 5.786383 7.947026 5.651978 4.828391 47 H 5.842012 9.678481 11.461778 3.490787 8.905498 48 H 4.841936 7.678487 9.835835 3.492843 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819910 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823460 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531227 3.605670 6.109150 5.428923 22 C 3.911198 4.571846 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566003 7.039518 5.325342 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698392 8.332605 6.601820 4.727231 27 C 5.216368 5.823926 7.054966 5.366511 4.118810 28 C 7.357299 7.827946 9.436252 7.675442 5.974248 29 C 6.578293 7.091341 8.324567 6.637824 5.503836 30 C 7.539263 8.004428 9.437796 7.695815 6.303773 31 C 8.913465 9.327065 10.736872 9.001205 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352987 6.869373 8.599110 6.911015 4.857618 46 H 4.562619 5.229556 6.210454 4.602952 3.710316 47 H 8.297154 8.727917 10.419693 8.651801 6.871307 48 H 7.041765 7.527674 8.575428 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287120 6.820676 4.493859 4.968096 22 C 6.653919 7.288710 1.372863 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791933 1.469603 9.262377 9.160179 25 C 4.871493 4.318853 7.248290 5.537533 5.044197 26 C 9.122905 9.148623 2.509623 10.487863 10.513870 27 C 8.113229 7.573746 2.480287 9.413074 8.944092 28 C 10.318471 10.142675 3.778293 11.675639 11.520575 29 C 9.433839 8.741774 3.759709 10.716435 10.101463 30 C 10.463314 9.965839 4.270439 11.784957 11.338935 31 C 11.808584 11.183250 5.698990 13.115601 12.546375 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743500 34 H 2.891718 4.126244 4.777545 4.168834 5.120368 35 H 4.553598 3.838181 4.086076 5.572321 4.988965 36 H 3.356480 2.997682 5.341054 4.137354 3.839467 37 H 4.534305 4.626661 4.294587 5.495206 5.570967 38 H 4.016372 2.898824 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780476 7.093613 4.351199 5.340937 43 H 7.572335 8.327943 2.219235 8.914224 9.580806 44 H 5.757950 4.867452 7.953632 6.318821 5.497744 45 H 9.245015 9.539571 2.743362 10.613042 10.879459 46 H 7.351404 6.614991 2.666938 8.605746 7.973211 47 H 11.249332 11.172308 4.654271 12.615561 12.549179 48 H 9.774637 8.825232 4.627522 11.002005 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816106 2.537485 9.796366 0.000000 25 C 2.088504 7.657093 5.589254 7.943994 0.000000 26 C 8.863055 3.026007 11.097041 1.402629 9.064721 27 C 7.977613 3.773731 9.755372 1.402182 7.751340 28 C 9.901532 4.408749 12.200889 2.424060 9.890161 29 C 9.114568 4.955439 10.989124 2.424701 8.696965 30 C 10.019992 5.215677 12.157199 2.801044 9.726785 31 C 11.246997 6.620590 13.427236 4.229613 10.804091 32 H 4.930570 4.211798 4.837612 5.685544 6.023353 33 H 3.203505 3.816093 6.126253 4.646962 3.869982 34 H 2.644977 4.592449 5.110263 6.042231 4.134003 35 H 6.390869 4.862539 5.727408 4.886715 6.512242 36 H 6.128957 5.779473 4.315677 6.388857 6.559180 37 H 6.991043 4.636393 5.931113 5.351704 7.578699 38 H 3.677386 5.656735 5.119683 5.614998 3.141403 39 H 4.677420 7.270703 3.372761 7.413556 4.267014 40 H 5.003098 8.507869 2.161972 9.978246 6.284227 41 H 5.755401 9.427339 2.144303 9.832592 5.512390 42 H 1.081213 6.934022 5.131895 8.204528 3.148262 43 H 7.602780 1.080661 9.815389 2.947049 8.461784 44 H 3.134150 8.477139 6.176376 8.508771 1.081417 45 H 9.016636 2.729468 11.340674 2.164275 9.445063 46 H 7.369860 4.037324 8.850018 2.145964 7.037076 47 H 10.756262 5.069345 13.191306 3.407429 10.805192 48 H 9.440345 5.897363 11.142514 3.408302 8.796407 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724747 4.959272 6.826994 6.197012 7.035156 34 H 7.067282 6.504716 8.287835 7.812319 8.621909 35 H 6.224134 4.673011 7.163238 5.859132 7.011341 36 H 7.682963 6.353526 8.740558 7.592810 8.705894 37 H 6.511206 5.540281 7.606918 6.790527 7.733302 38 H 6.937305 5.272662 7.792676 6.349000 7.540695 39 H 8.799833 7.016086 9.685935 8.091638 9.375340 40 H 11.144922 10.237300 12.381628 11.568085 12.580708 41 H 11.211654 9.485828 12.145383 10.565206 11.855809 42 H 9.183126 8.526914 10.302031 9.719834 10.551059 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628681 8.166232 10.342543 8.990641 10.053523 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352671 3.259401 0.000000 34 H 9.983738 2.602145 1.779799 0.000000 35 H 8.252681 3.058808 4.254773 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524659 1.776397 37 H 9.041602 2.475765 4.854601 4.871503 1.774394 38 H 8.708389 4.031755 2.590985 3.460236 3.479938 39 H 10.524015 4.309881 4.524474 4.584989 3.530556 40 H 13.938095 4.492687 6.144220 4.648776 6.444187 41 H 13.000188 5.796714 6.597034 6.121139 5.549537 42 H 11.824356 4.890379 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654726 5.372547 5.919679 44 H 11.034060 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914347 7.076205 6.693350 46 H 4.596625 5.569427 4.485443 6.007432 3.808813 47 H 2.673788 8.950452 7.708647 9.122322 8.185005 48 H 2.674431 8.045497 6.697168 8.343861 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942845 6.142393 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639835 43 H 6.815961 5.598578 6.650140 8.331176 9.347678 44 H 7.242557 8.325091 3.665314 4.650117 7.100205 45 H 7.997240 6.729833 7.455323 9.302926 11.181111 46 H 5.517870 4.921004 4.374447 6.001145 9.482346 47 H 9.728438 8.524088 8.818569 10.742196 13.283603 48 H 7.835681 7.198970 6.444947 8.069147 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597205 0.000000 44 H 5.775708 4.165362 9.283984 0.000000 45 H 11.649126 9.214077 2.256004 10.091561 0.000000 46 H 8.468155 7.982853 4.790297 7.426940 4.295989 47 H 13.195829 11.109469 4.703399 11.264597 2.453585 48 H 10.510203 10.134691 6.341533 8.971645 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333067907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3360 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000579 -0.000002718 -0.000001882 2 9 0.000000436 -0.000002020 -0.000000229 3 9 -0.000000213 0.000001272 0.000000415 4 8 -0.000000304 0.000001292 0.000000600 5 7 0.000000123 -0.000000858 0.000002667 6 7 -0.000000025 -0.000000281 -0.000001311 7 7 -0.000000186 0.000000405 0.000003396 8 7 0.000000000 -0.000000897 0.000004798 9 7 -0.000000332 0.000002063 -0.000000739 10 6 0.000000040 0.000000077 0.000000196 11 6 0.000000122 -0.000000316 -0.000001369 12 6 0.000000225 -0.000001198 0.000001241 13 6 -0.000000015 0.000000412 0.000000193 14 6 -0.000000102 0.000000966 -0.000002414 15 6 0.000000301 -0.000000903 -0.000001554 16 6 0.000000116 -0.000000644 -0.000000088 17 6 -0.000000406 0.000001751 0.000000530 18 6 0.000000185 -0.000001052 -0.000001577 19 6 -0.000000008 -0.000000409 -0.000000001 20 6 -0.000000407 0.000002060 0.000000659 21 6 0.000000151 -0.000001606 0.000003612 22 6 0.000000528 -0.000002490 -0.000001709 23 6 -0.000000235 0.000000985 0.000000294 24 6 0.000000112 -0.000000412 -0.000001372 25 6 -0.000000140 0.000000198 0.000004623 26 6 0.000000465 -0.000001164 -0.000001601 27 6 -0.000000125 0.000001069 -0.000001013 28 6 0.000000215 -0.000000464 -0.000001773 29 6 -0.000000045 0.000001670 -0.000000591 30 6 -0.000000034 0.000000886 -0.000001020 31 6 -0.000000694 0.000001402 -0.000000661 32 1 0.000000284 -0.000001182 -0.000001732 33 1 0.000000183 -0.000001279 0.000001270 34 1 0.000000393 -0.000002156 0.000000916 35 1 -0.000000293 0.000001776 -0.000002116 36 1 -0.000000198 0.000001365 -0.000002394 37 1 -0.000000007 0.000000613 -0.000003544 38 1 -0.000000309 0.000001327 0.000001642 39 1 -0.000000545 0.000002575 0.000000783 40 1 0.000000253 -0.000001241 -0.000000181 41 1 -0.000000639 0.000003133 0.000000884 42 1 0.000000391 -0.000002608 0.000003268 43 1 0.000000753 -0.000003330 -0.000001946 44 1 -0.000000388 0.000001074 0.000005473 45 1 0.000000490 -0.000002324 -0.000001923 46 1 -0.000000332 0.000001620 -0.000000681 47 1 0.000000206 -0.000001191 -0.000001688 48 1 -0.000000570 0.000002752 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000049 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.09D-11 DEPred=-2.72D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.74597523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60190 0.39810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.315195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704263 2.570927 2 9 0 -3.564824 -1.109988 1.739308 3 9 0 -6.999545 -1.094734 -1.432830 4 8 0 -0.861945 0.278072 -1.256843 5 7 0 -2.124844 2.034349 0.723241 6 7 0 1.547885 -1.024376 0.235683 7 7 0 -1.821430 2.733851 -0.390113 8 7 0 -3.503575 3.733388 0.726724 9 7 0 8.642979 0.946330 -1.673457 10 6 0 -1.552120 -0.212990 -0.137296 11 6 0 -0.886018 -1.565472 0.263598 12 6 0 -1.425665 0.802116 1.021578 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803081 -2.517103 -0.931027 15 6 0 0.477279 -1.386070 0.874181 16 6 0 -3.962272 -0.887631 0.467554 17 6 0 -3.505734 -0.250983 -1.770248 18 6 0 2.648438 -0.970080 1.060241 19 6 0 -5.297760 -1.109815 0.177551 20 6 0 -4.837580 -0.460824 -2.112661 21 6 0 -3.129658 2.640721 1.372360 22 6 0 2.400716 -1.306929 2.367880 23 6 0 -5.712826 -0.887146 -1.126585 24 6 0 3.943320 -0.567490 0.493730 25 6 0 -2.678062 3.740846 -0.344507 26 6 0 5.121891 -0.592236 1.253813 27 6 0 4.010140 -0.145514 -0.841779 28 6 0 6.330836 -0.203714 0.702302 29 6 0 5.214315 0.244653 -1.404735 30 6 0 6.383953 0.218538 -0.633796 31 6 0 7.629344 0.619703 -1.207276 32 1 0 -1.530000 -2.010451 1.028560 33 1 0 -0.367229 1.031188 1.170274 34 1 0 -1.840331 0.404091 1.947708 35 1 0 -0.145409 -2.104224 -1.697321 36 1 0 -1.793416 -2.677833 -1.364705 37 1 0 -0.405311 -3.484074 -0.612453 38 1 0 -1.056708 1.232912 -1.319129 39 1 0 -2.797713 0.074438 -2.524078 40 1 0 -5.986096 -1.444443 0.944373 41 1 0 -5.195992 -0.299721 -3.123044 42 1 0 -3.544002 2.261816 2.296358 43 1 0 3.083541 -1.339281 3.204858 44 1 0 -2.698160 4.503510 -1.110929 45 1 0 5.101930 -0.923709 2.286722 46 1 0 3.099318 -0.127551 -1.429620 47 1 0 7.236914 -0.227457 1.298209 48 1 0 5.255673 0.571063 -2.438496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601763 4.267223 6.291716 0.000000 5 N 5.064527 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329917 8.709044 3.119502 4.804420 7 N 5.922085 4.727468 6.523664 2.775371 1.349415 8 N 7.145103 4.948472 6.340050 4.780372 2.188069 9 N 9.346511 12.841567 15.776957 9.537490 11.084852 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662110 2.957581 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915733 4.091196 6.377390 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017309 4.300360 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251826 9.965666 4.387431 5.650166 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650501 21 C 5.946300 3.793658 6.066197 4.199684 1.341154 22 C 1.711045 6.001796 10.141762 5.127944 5.860859 23 C 7.489519 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630072 11.123664 5.183634 6.606425 25 C 7.063490 5.353432 6.575903 4.015152 2.087647 26 C 4.700494 8.715663 12.425770 6.547299 7.726294 27 C 4.971126 8.060540 11.066323 4.908046 6.696201 28 C 6.074675 9.991036 13.529662 7.470373 8.746879 29 C 6.288426 9.423022 12.287112 6.078152 7.848220 30 C 6.761767 10.313814 13.471494 7.272879 8.805586 31 C 8.186358 11.703999 14.730735 8.498303 10.043520 32 H 2.768741 2.335917 6.067364 3.302529 4.099691 33 H 3.269589 3.890122 7.435274 2.588982 2.072530 34 H 3.396698 2.304288 6.347598 3.352949 2.058642 35 H 4.379230 4.948871 6.933124 2.526416 5.187010 36 H 4.785424 3.902681 5.441932 3.101071 5.164690 37 H 3.825413 4.598868 7.061578 3.844151 5.932442 38 H 5.198045 4.597159 6.383430 0.976490 2.440183 39 H 6.457643 4.490856 4.495906 2.322617 3.852153 40 H 6.933473 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850982 3.417573 6.092130 4.873799 2.130833 43 H 2.446577 6.811840 11.101197 6.171667 6.683343 44 H 7.998411 6.355023 7.067239 4.609480 3.128838 45 H 4.431603 8.686022 12.661359 7.040521 7.963720 46 H 4.900507 7.444332 10.145072 3.985724 6.049834 47 H 6.774614 10.846704 14.521967 8.507372 9.648258 48 H 7.112147 9.903593 12.408731 6.237580 8.161484 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.956630 2.253001 0.000000 9 N 7.607158 10.693271 12.691230 0.000000 10 C 3.226065 2.969901 4.486491 10.375155 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577109 2.425098 3.605136 10.424087 1.545775 13 C 4.665948 3.410363 4.382622 11.816241 1.533407 14 C 3.019352 5.376070 7.007813 10.088340 2.549511 15 C 1.297960 4.884286 6.486740 8.866182 2.552972 16 C 5.516729 4.293476 4.650956 12.916644 2.574844 17 C 5.491901 3.694711 4.702137 12.207955 2.546485 18 C 1.376248 5.983506 7.751201 6.861505 4.433054 19 C 6.846425 5.213528 5.193968 14.212605 3.864356 20 C 6.826893 4.719139 5.237661 13.560915 3.841579 21 C 6.050156 2.196917 1.323096 12.277741 3.593237 22 C 2.313746 6.462271 7.934661 7.770162 4.805988 23 C 7.388677 5.366282 5.446548 14.482743 4.329510 24 C 2.452232 6.701669 8.602795 5.392137 5.542899 25 C 6.395514 1.322853 1.352428 11.736328 4.116248 26 C 3.741236 7.872423 9.663721 4.830544 6.827989 27 C 2.827724 6.519352 8.600116 4.831874 5.607101 28 C 4.875227 8.733962 10.593253 3.508965 7.927547 29 C 4.212376 7.531751 9.628915 3.510028 6.899310 30 C 5.068370 8.585714 10.581512 2.591095 7.963289 31 C 6.462915 9.718770 11.720805 1.162525 9.281029 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960822 2.729207 4.163567 9.448695 2.159093 34 H 4.056052 3.300537 3.916810 11.104352 2.193421 35 H 2.787440 5.284393 7.157583 9.302806 2.826532 36 H 4.057025 5.498812 6.957189 11.052068 2.764093 37 H 3.253371 6.381020 7.967710 10.130437 3.498705 38 H 3.781097 1.923717 4.052783 9.710386 1.932044 39 H 5.263830 3.546747 4.945085 11.505354 2.707553 40 H 7.578890 6.048424 5.746322 15.052530 4.727222 41 H 7.568756 5.297088 5.826745 13.970364 4.711690 42 H 6.400997 3.226019 2.151955 12.884581 4.001866 43 H 3.357589 7.319355 8.675437 7.741403 5.824764 44 H 7.099281 2.102362 2.149127 11.899218 4.950428 45 H 4.104647 8.275029 9.908424 5.631970 7.117399 46 H 2.446319 5.786360 7.947004 5.651977 4.828383 47 H 5.842011 9.678501 11.461806 3.490787 8.905504 48 H 4.841937 7.678471 9.835820 3.492842 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903632 3.869794 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819908 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913841 18 C 3.671717 4.443027 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605668 6.109149 5.428924 22 C 3.911198 4.571848 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936744 5.566008 7.039518 5.325340 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698405 8.332608 6.601813 4.727230 27 C 5.216369 5.823922 7.054963 5.366516 4.118811 28 C 7.357298 7.827959 9.436255 7.675435 5.974247 29 C 6.578294 7.091339 8.324564 6.637827 5.503837 30 C 7.539263 8.004433 9.437795 7.695813 6.303773 31 C 8.913465 9.327070 10.736871 9.001203 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119047 35 H 2.164246 4.180704 3.539685 1.090966 2.741552 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778566 3.744702 39 H 3.756996 3.870880 2.129759 3.637644 4.940326 40 H 5.146737 5.084341 3.426256 5.615280 6.464020 41 H 5.625598 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914097 6.384883 5.612518 43 H 4.945662 5.448415 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352984 6.869392 8.599115 6.911003 4.857617 46 H 4.562621 5.229543 6.210447 4.602964 3.710318 47 H 8.297152 8.727933 10.419697 8.651792 6.871306 48 H 7.041766 7.527667 8.575422 6.965467 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736468 4.287118 6.820681 4.493858 4.968093 22 C 6.653922 7.288710 1.372863 8.006431 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912115 7.791931 1.469603 9.262378 9.160177 25 C 4.871493 4.318852 7.248293 5.537533 5.044197 26 C 9.122910 9.148624 2.509623 10.487867 10.513870 27 C 8.113227 7.573740 2.480287 9.413071 8.944087 28 C 10.318475 10.142675 3.778293 11.675643 11.520574 29 C 9.433838 8.741768 3.759709 10.716433 10.101457 30 C 10.463315 9.965836 4.270439 11.784957 11.338931 31 C 11.808585 11.183246 5.698989 13.115601 12.546371 32 H 2.737042 3.851309 4.306125 3.966280 4.817540 33 H 4.135217 4.487856 3.620970 5.466217 5.743500 34 H 2.891719 4.126244 4.777550 4.168834 5.120368 35 H 4.553595 3.838178 4.086075 5.572317 4.988961 36 H 3.356476 2.997683 5.341053 4.137350 3.839466 37 H 4.534303 4.626661 4.294584 5.495205 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218225 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665856 4.780472 7.093620 4.351196 5.340933 43 H 7.572338 8.327942 2.219235 8.914227 9.580806 44 H 5.757951 4.867451 7.953633 6.318822 5.497744 45 H 9.245022 9.539573 2.743361 10.613048 10.879461 46 H 7.351398 6.614982 2.666938 8.605740 7.973203 47 H 11.249338 11.172309 4.654271 12.615566 12.549179 48 H 9.774633 8.825224 4.627522 11.002000 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036203 8.844042 0.000000 24 C 7.816113 2.537485 9.796365 0.000000 25 C 2.088504 7.657092 5.589254 7.943998 0.000000 26 C 8.863076 3.026007 11.097043 1.402629 9.064739 27 C 7.977608 3.773730 9.755368 1.402182 7.751330 28 C 9.901552 4.408750 12.200890 2.424060 9.890178 29 C 9.114564 4.955438 10.989120 2.424701 8.696957 30 C 10.020001 5.215676 12.157197 2.801043 9.726791 31 C 11.247006 6.620589 13.427234 4.229613 10.804097 32 H 4.930569 4.211799 4.837613 5.685544 6.023353 33 H 3.203506 3.816093 6.126253 4.646968 3.869982 34 H 2.644977 4.592452 5.110263 6.042238 4.134002 35 H 6.390868 4.862540 5.727404 4.886713 6.512241 36 H 6.128955 5.779473 4.315674 6.388855 6.559180 37 H 6.991042 4.636393 5.931112 5.351700 7.578699 38 H 3.677385 5.656731 5.119684 5.614997 3.141403 39 H 4.677417 7.270701 3.372761 7.413553 4.267013 40 H 5.003097 8.507873 2.161972 9.978248 6.284228 41 H 5.755398 9.427338 2.144303 9.832588 5.512389 42 H 1.081213 6.934027 5.131891 8.204537 3.148262 43 H 7.602782 1.080661 9.815391 2.947048 8.461782 44 H 3.134150 8.477137 6.176377 8.508774 1.081417 45 H 9.016665 2.729469 11.340677 2.164275 9.445089 46 H 7.369842 4.037324 8.850012 2.145964 7.037051 47 H 10.756289 5.069346 13.191308 3.407429 10.805216 48 H 9.440333 5.897362 11.142507 3.408302 8.796390 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388233 33 H 5.724763 4.959268 6.827009 6.197011 7.035163 34 H 7.067297 6.504715 8.287849 7.812319 8.621916 35 H 6.224126 4.673016 7.163231 5.859136 7.011339 36 H 7.682956 6.353530 8.740552 7.592814 8.705892 37 H 6.511193 5.540287 7.606906 6.790531 7.733298 38 H 6.937310 5.272652 7.792682 6.348993 7.540694 39 H 8.799832 7.016079 9.685934 8.091631 9.375336 40 H 11.144926 10.237299 12.381633 11.568084 12.580709 41 H 11.211653 9.485822 12.145381 10.565199 11.855804 42 H 9.183148 8.526910 10.302052 9.719833 10.551070 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628698 8.166220 10.342560 8.990631 10.053528 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352679 3.259399 0.000000 34 H 9.983744 2.602144 1.779798 0.000000 35 H 8.252679 3.058808 4.254775 4.738211 0.000000 36 H 9.984334 2.498500 4.713487 4.524658 1.776397 37 H 9.041597 2.475765 4.854602 4.871503 1.774394 38 H 8.708388 4.031755 2.590985 3.460236 3.479939 39 H 10.524010 4.309883 4.524474 4.584988 3.530554 40 H 13.938095 4.492688 6.144220 4.648777 6.444182 41 H 13.000183 5.796716 6.597034 6.121139 5.549533 42 H 11.824366 4.890377 3.588091 2.544640 6.823651 43 H 6.630903 5.145046 4.654725 5.372549 5.919680 44 H 11.034064 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914370 7.076226 6.693338 46 H 4.596624 5.569429 4.485429 6.007422 3.808826 47 H 2.673788 8.950450 7.708667 9.122340 8.184996 48 H 2.674430 8.045498 6.697161 8.343856 6.072742 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813904 0.000000 39 H 3.150834 4.694775 2.413517 0.000000 40 H 4.942839 6.142391 6.049012 4.950044 0.000000 41 H 4.508293 6.276448 4.768307 2.500100 4.298667 42 H 6.392814 7.164344 4.507441 5.345856 4.639832 43 H 6.815962 5.598580 6.650135 8.331174 9.347682 44 H 7.242558 8.325091 3.665314 4.650116 7.100206 45 H 7.997228 6.729813 7.455333 9.302927 11.181117 46 H 5.517880 4.921020 4.374428 6.001135 9.482342 47 H 9.728429 8.524072 8.818577 10.742196 13.283609 48 H 7.835688 7.198980 6.444935 8.069139 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217755 0.000000 43 H 10.472522 7.597210 0.000000 44 H 5.775708 4.165362 9.283980 0.000000 45 H 11.649126 9.214109 2.256007 10.091588 0.000000 46 H 8.468147 7.982838 4.790295 7.426914 4.295988 47 H 13.195828 11.109498 4.703400 11.264622 2.453586 48 H 10.510195 10.134682 6.341531 8.971624 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333080358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3445 3139. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000648 -0.000002723 -0.000001900 2 9 0.000000397 -0.000001988 -0.000000388 3 9 -0.000000319 0.000001264 0.000000379 4 8 -0.000000275 0.000001296 0.000000557 5 7 0.000000036 -0.000000842 0.000002745 6 7 0.000000185 -0.000000177 -0.000001391 7 7 -0.000000176 0.000000281 0.000003430 8 7 0.000000047 -0.000000911 0.000004818 9 7 -0.000000374 0.000002062 -0.000000718 10 6 -0.000000078 0.000000065 0.000000210 11 6 0.000000080 -0.000000306 -0.000001432 12 6 0.000000162 -0.000001129 0.000001240 13 6 -0.000000147 0.000000347 0.000000293 14 6 -0.000000115 0.000000935 -0.000002426 15 6 0.000000153 -0.000000986 -0.000001392 16 6 0.000000156 -0.000000637 -0.000000079 17 6 -0.000000274 0.000001746 0.000000657 18 6 0.000000313 -0.000001058 -0.000001390 19 6 0.000000157 -0.000000385 0.000000075 20 6 -0.000000440 0.000002076 0.000000554 21 6 0.000000273 -0.000001656 0.000003537 22 6 0.000000531 -0.000002477 -0.000001866 23 6 -0.000000206 0.000000970 0.000000411 24 6 0.000000108 -0.000000426 -0.000001346 25 6 -0.000000232 0.000000302 0.000004626 26 6 0.000000208 -0.000001196 -0.000001618 27 6 -0.000000189 0.000000991 -0.000000853 28 6 0.000000135 -0.000000581 -0.000001371 29 6 -0.000000380 0.000001653 -0.000000785 30 6 -0.000000119 0.000000884 -0.000001034 31 6 -0.000000187 0.000001555 -0.000000892 32 1 0.000000293 -0.000001177 -0.000001730 33 1 0.000000223 -0.000001287 0.000001272 34 1 0.000000412 -0.000002162 0.000000893 35 1 -0.000000279 0.000001788 -0.000002122 36 1 -0.000000192 0.000001373 -0.000002388 37 1 -0.000000004 0.000000612 -0.000003535 38 1 -0.000000313 0.000001339 0.000001646 39 1 -0.000000535 0.000002576 0.000000737 40 1 0.000000242 -0.000001231 -0.000000201 41 1 -0.000000652 0.000003136 0.000000847 42 1 0.000000409 -0.000002583 0.000003247 43 1 0.000000697 -0.000003338 -0.000002015 44 1 -0.000000386 0.000001072 0.000005461 45 1 0.000000517 -0.000002275 -0.000001980 46 1 -0.000000291 0.000001601 -0.000000702 47 1 0.000000300 -0.000001148 -0.000001661 48 1 -0.000000523 0.000002756 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001490 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 0.000000024 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= -4.96D-11 DEPred=-8.32D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.85716271D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. 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 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 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-0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.268554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704294 2.570914 2 9 0 -3.564817 -1.109983 1.739312 3 9 0 -6.999554 -1.094720 -1.432809 4 8 0 -0.861949 0.278064 -1.256855 5 7 0 -2.124831 2.034347 0.723236 6 7 0 1.547883 -1.024379 0.235679 7 7 0 -1.821423 2.733846 -0.390121 8 7 0 -3.503554 3.733393 0.726728 9 7 0 8.642973 0.946357 -1.673440 10 6 0 -1.552119 -0.212994 -0.137304 11 6 0 -0.886021 -1.565479 0.263588 12 6 0 -1.425655 0.802112 1.021570 13 6 0 -3.028448 -0.454667 -0.474034 14 6 0 -0.803085 -2.517108 -0.931038 15 6 0 0.477277 -1.386081 0.874173 16 6 0 -3.962271 -0.887626 0.467559 17 6 0 -3.505742 -0.250984 -1.770247 18 6 0 2.648434 -0.970090 1.060238 19 6 0 -5.297761 -1.109805 0.177563 20 6 0 -4.837589 -0.460820 -2.112652 21 6 0 -3.129636 2.640725 1.372364 22 6 0 2.400714 -1.306954 2.367873 23 6 0 -5.712833 -0.887137 -1.126572 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678050 3.740846 -0.344509 26 6 0 5.121881 -0.592208 1.253825 27 6 0 4.010142 -0.145535 -0.841784 28 6 0 6.330826 -0.203680 0.702318 29 6 0 5.214316 0.244639 -1.404736 30 6 0 6.383948 0.218552 -0.633786 31 6 0 7.629339 0.619724 -1.207263 32 1 0 -1.530003 -2.010457 1.028549 33 1 0 -0.367217 1.031179 1.170260 34 1 0 -1.840318 0.404088 1.947701 35 1 0 -0.145409 -2.104232 -1.697329 36 1 0 -1.793420 -2.677832 -1.364719 37 1 0 -0.405322 -3.484082 -0.612465 38 1 0 -1.056710 1.232905 -1.319141 39 1 0 -2.797723 0.074433 -2.524080 40 1 0 -5.986095 -1.444429 0.944389 41 1 0 -5.196007 -0.299717 -3.123035 42 1 0 -3.543974 2.261824 2.296366 43 1 0 3.083538 -1.339317 3.204850 44 1 0 -2.698151 4.503508 -1.110932 45 1 0 5.101916 -0.923663 2.286740 46 1 0 3.099325 -0.127593 -1.429632 47 1 0 7.236899 -0.227400 1.298233 48 1 0 5.255679 0.571033 -2.438501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064537 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119504 4.804409 7 N 5.922099 4.727465 6.523661 2.775370 1.349415 8 N 7.145111 4.948471 6.340055 4.780374 2.188069 9 N 9.346512 12.841556 15.776963 9.537489 11.084827 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662120 2.957579 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091202 6.377396 2.814713 5.019898 15 C 1.747557 4.142852 7.830074 3.017314 4.300358 16 C 5.223596 1.350839 3.588784 3.734225 3.461139 17 C 6.249764 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251816 9.965666 4.387436 5.650157 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650503 21 C 5.946307 3.793658 6.066202 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127952 5.860859 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123666 5.183637 6.606410 25 C 7.063502 5.353429 6.575902 4.015153 2.087647 26 C 4.700494 8.715648 12.425768 6.547298 7.726264 27 C 4.971127 8.060535 11.066330 4.908053 6.696197 28 C 6.074675 9.991021 13.529662 7.470371 8.746847 29 C 6.288426 9.423016 12.287119 6.078156 7.848210 30 C 6.761767 10.313803 13.471498 7.272880 8.805564 31 C 8.186359 11.703987 14.730740 8.498303 10.043496 32 H 2.768739 2.335917 6.067359 3.302529 4.099692 33 H 3.269604 3.890121 7.435274 2.588982 2.072530 34 H 3.396703 2.304286 6.347598 3.352949 2.058642 35 H 4.379223 4.948877 6.933137 2.526416 5.187011 36 H 4.785420 3.902692 5.441940 3.101063 5.164689 37 H 3.825404 4.598871 7.061580 3.844150 5.932442 38 H 5.198058 4.597157 6.383428 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933465 2.570281 2.607770 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850985 3.417576 6.092140 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171677 6.683347 44 H 7.998424 6.355020 7.067236 4.609480 3.128838 45 H 4.431603 8.686004 12.661354 7.040518 7.963682 46 H 4.900508 7.444332 10.145082 3.985737 6.049845 47 H 6.774614 10.846686 14.521964 8.507368 9.648218 48 H 7.112148 9.903590 12.408742 6.237587 8.161483 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956618 2.253001 0.000000 9 N 7.607157 10.693250 12.691197 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577096 2.425098 3.605136 10.424066 1.545775 13 C 4.665947 3.410362 4.382625 11.816239 1.533408 14 C 3.019357 5.376069 7.007816 10.088348 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650958 12.916639 2.574844 17 C 5.491903 3.694710 4.702143 12.207959 2.546485 18 C 1.376248 5.983503 7.751189 6.861506 4.433052 19 C 6.846423 5.213525 5.193970 14.212603 3.864355 20 C 6.826896 4.719138 5.237667 13.560923 3.841580 21 C 6.050142 2.196917 1.323096 12.277708 3.593239 22 C 2.313746 6.462277 7.934660 7.770162 4.805991 23 C 7.388678 5.366279 5.446552 14.482746 4.329510 24 C 2.452232 6.701660 8.602777 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736302 4.116249 26 C 3.741237 7.872399 9.663684 4.830544 6.827981 27 C 2.827722 6.519354 8.600112 4.831874 5.607102 28 C 4.875228 8.733936 10.593213 3.508965 7.927539 29 C 4.212375 7.531748 9.628905 3.510028 6.899309 30 C 5.068370 8.585697 10.581484 2.591095 7.963284 31 C 6.462915 9.718751 11.720774 1.162525 9.281024 32 H 3.327818 4.960439 6.080938 10.933112 2.142563 33 H 2.960805 2.729208 4.163567 9.448669 2.159093 34 H 4.056038 3.300537 3.916810 11.104328 2.193421 35 H 2.787443 5.284393 7.157587 9.302813 2.826534 36 H 4.057029 5.498807 6.957191 11.052075 2.764091 37 H 3.253382 6.381019 7.967712 10.130454 3.498705 38 H 3.781097 1.923717 4.052785 9.710380 1.932044 39 H 5.263834 3.546747 4.945093 11.505362 2.707553 40 H 7.578887 6.048420 5.746323 15.052526 4.727222 41 H 7.568761 5.297087 5.826753 13.970376 4.711690 42 H 6.400982 3.226019 2.151955 12.884544 4.001869 43 H 3.357589 7.319366 8.675440 7.741404 5.824768 44 H 7.099274 2.102362 2.149127 11.899194 4.950427 45 H 4.104650 8.274997 9.908376 5.631970 7.117389 46 H 2.446315 5.786378 7.947019 5.651977 4.828389 47 H 5.842012 9.678467 11.461755 3.490787 8.905494 48 H 4.841935 7.678476 9.835820 3.492843 7.228854 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485909 17 C 3.567537 3.637308 1.396232 3.625457 4.913842 18 C 3.671718 4.443017 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450217 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565993 7.039517 5.325346 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142203 26 C 6.166255 6.698380 8.332603 6.601825 4.727231 27 C 5.216368 5.823916 7.054966 5.366515 4.118810 28 C 7.357299 7.827933 9.436249 7.675447 5.974248 29 C 6.578293 7.091329 8.324566 6.637828 5.503836 30 C 7.539264 8.004414 9.437794 7.695820 6.303773 31 C 8.913465 9.327050 10.736869 9.001211 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180702 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408449 2.729443 3.778564 3.744707 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625598 5.710283 3.426300 5.386968 7.024529 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945661 5.448417 7.188405 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352988 6.869362 8.599107 6.911021 4.857619 46 H 4.562619 5.229549 6.210454 4.602954 3.710316 47 H 8.297155 8.727902 10.419690 8.651807 6.871307 48 H 7.041765 7.527663 8.575427 6.965464 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391076 8.146603 2.424464 0.000000 21 C 3.736471 4.287124 6.820667 4.493861 4.968100 22 C 6.653916 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791935 1.469604 9.262375 9.160182 25 C 4.871492 4.318854 7.248287 5.537532 5.044198 26 C 9.122900 9.148624 2.509623 10.487859 10.513871 27 C 8.113227 7.573748 2.480287 9.413073 8.944096 28 C 10.318466 10.142676 3.778293 11.675636 11.520576 29 C 9.433837 8.741776 3.759709 10.716434 10.101467 30 C 10.463310 9.965841 4.270439 11.784955 11.338937 31 C 11.808580 11.183251 5.698989 13.115599 12.546378 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620958 5.466216 5.743501 34 H 2.891718 4.126244 4.777536 4.168834 5.120369 35 H 4.553604 3.838187 4.086076 5.572328 4.988973 36 H 3.356486 2.997681 5.341055 4.137360 3.839468 37 H 4.534305 4.626661 4.294592 5.495207 5.570967 38 H 4.016371 2.898824 4.923690 5.070989 4.218224 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665862 4.780481 7.093603 4.351204 5.340943 43 H 7.572332 8.327945 2.219236 8.914220 9.580807 44 H 5.757948 4.867452 7.953630 6.318819 5.497744 45 H 9.245010 9.539571 2.743362 10.613037 10.879460 46 H 7.351403 6.614994 2.666937 8.605746 7.973216 47 H 11.249326 11.172308 4.654271 12.615556 12.549180 48 H 9.774635 8.825235 4.627522 11.002005 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816092 2.537485 9.796366 0.000000 25 C 2.088504 7.657097 5.589254 7.943985 0.000000 26 C 8.863038 3.026007 11.097040 1.402629 9.064709 27 C 7.977601 3.773731 9.755374 1.402182 7.751331 28 C 9.901512 4.408749 12.200888 2.424060 9.890145 29 C 9.114551 4.955439 10.989126 2.424701 8.696953 30 C 10.019972 5.215677 12.157200 2.801044 9.726769 31 C 11.246975 6.620590 13.427237 4.229613 10.804073 32 H 4.930571 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816095 6.126253 4.646949 3.869983 34 H 2.644976 4.592445 5.110263 6.042219 4.134002 35 H 6.390872 4.862536 5.727416 4.886716 6.512244 36 H 6.128959 5.779472 4.315681 6.388859 6.559178 37 H 6.991044 4.636392 5.931114 5.351713 7.578699 38 H 3.677387 5.656742 5.119682 5.614997 3.141404 39 H 4.677424 7.270707 3.372761 7.413560 4.267017 40 H 5.003099 8.507865 2.161972 9.978243 6.284226 41 H 5.755406 9.427340 2.144303 9.832595 5.512392 42 H 1.081213 6.934017 5.131901 8.204513 3.148261 43 H 7.602781 1.080661 9.815388 2.947049 8.461791 44 H 3.134150 8.477144 6.176375 8.508764 1.081417 45 H 9.016617 2.729467 11.340672 2.164276 9.445050 46 H 7.369852 4.037325 8.850022 2.145964 7.037071 47 H 10.756240 5.069345 13.191304 3.407429 10.805174 48 H 9.440330 5.897363 11.142517 3.408302 8.796395 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137531 8.072392 7.516128 8.388234 33 H 5.724733 4.959258 6.826978 6.196997 7.035139 34 H 7.067268 6.504705 8.287819 7.812306 8.621894 35 H 6.224136 4.673013 7.163241 5.859135 7.011344 36 H 7.682967 6.353528 8.740563 7.592813 8.705898 37 H 6.511217 5.540289 7.606930 6.790537 7.733314 38 H 6.937303 5.272660 7.792673 6.348997 7.540691 39 H 8.799836 7.016090 9.685938 8.091642 9.375344 40 H 11.144917 10.237299 12.381624 11.568084 12.580704 41 H 11.211657 9.485834 12.145387 10.565212 11.855814 42 H 9.183106 8.526900 10.302008 9.719817 10.551037 43 H 2.918820 4.319601 4.254082 5.319532 5.296678 44 H 9.628671 8.166224 10.342529 8.990630 10.053509 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352653 3.259402 0.000000 34 H 9.983721 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254770 4.738210 0.000000 36 H 9.984340 2.498501 4.713484 4.524661 1.776397 37 H 9.041614 2.475764 4.854600 4.871502 1.774394 38 H 8.708384 4.031755 2.590986 3.460236 3.479939 39 H 10.524018 4.309879 4.524475 4.584989 3.530562 40 H 13.938091 4.492686 6.144220 4.648776 6.444194 41 H 13.000194 5.796711 6.597035 6.121140 5.549545 42 H 11.824332 4.890381 3.588089 2.544640 6.823656 43 H 6.630904 5.145044 4.654731 5.372545 5.919675 44 H 11.034042 6.955119 4.763839 5.186170 7.107923 45 H 4.580171 6.837143 5.914334 7.076191 6.693353 46 H 4.596624 5.569427 4.485432 6.007423 3.808814 47 H 2.673788 8.950453 7.708631 9.122305 8.185009 48 H 2.674431 8.045497 6.697153 8.343849 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150826 4.694773 2.413516 0.000000 40 H 4.942852 6.142395 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392822 7.164347 4.507443 5.345865 4.639839 43 H 6.815959 5.598576 6.650148 8.331180 9.347673 44 H 7.242554 8.325090 3.665314 4.650119 7.100202 45 H 7.997245 6.729844 7.455322 9.302929 11.181104 46 H 5.517870 4.921009 4.374447 6.001150 9.482346 47 H 9.728443 8.524101 8.818565 10.742199 13.283597 48 H 7.835683 7.198979 6.444943 8.069152 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597202 0.000000 44 H 5.775709 4.165362 9.283992 0.000000 45 H 11.649128 9.214056 2.256002 10.091551 0.000000 46 H 8.468162 7.982843 4.790297 7.426936 4.295989 47 H 13.195833 11.109443 4.703398 11.264581 2.453585 48 H 10.510211 10.134675 6.341534 8.971633 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334712814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2331 1682. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000567 -0.000002668 -0.000001775 2 9 0.000000435 -0.000002035 -0.000000162 3 9 -0.000000244 0.000001276 0.000000391 4 8 -0.000000327 0.000001322 0.000000635 5 7 0.000000117 -0.000000793 0.000002617 6 7 -0.000000209 -0.000000269 -0.000001152 7 7 -0.000000299 0.000000454 0.000003457 8 7 0.000000081 -0.000000888 0.000004825 9 7 -0.000000526 0.000001993 -0.000000645 10 6 0.000000022 0.000000089 0.000000195 11 6 0.000000217 -0.000000340 -0.000001383 12 6 0.000000255 -0.000001248 0.000001205 13 6 0.000000042 0.000000404 0.000000302 14 6 -0.000000125 0.000001046 -0.000002365 15 6 0.000000420 -0.000000912 -0.000001792 16 6 0.000000211 -0.000000610 -0.000000138 17 6 -0.000000482 0.000001760 0.000000432 18 6 0.000000333 -0.000001023 -0.000001622 19 6 -0.000000222 -0.000000413 -0.000000167 20 6 -0.000000375 0.000002059 0.000000661 21 6 0.000000106 -0.000001662 0.000003642 22 6 0.000000487 -0.000002528 -0.000001776 23 6 -0.000000124 0.000000970 0.000000433 24 6 0.000000063 -0.000000425 -0.000001397 25 6 -0.000000054 0.000000169 0.000004463 26 6 0.000000329 -0.000001160 -0.000001649 27 6 -0.000000169 0.000001004 -0.000000831 28 6 0.000000162 -0.000000534 -0.000001581 29 6 -0.000000292 0.000001663 -0.000000723 30 6 -0.000000269 0.000000788 -0.000000861 31 6 0.000000026 0.000001656 -0.000001007 32 1 0.000000259 -0.000001218 -0.000001717 33 1 0.000000200 -0.000001272 0.000001272 34 1 0.000000384 -0.000002167 0.000000948 35 1 -0.000000299 0.000001761 -0.000002117 36 1 -0.000000217 0.000001346 -0.000002409 37 1 0.000000012 0.000000604 -0.000003561 38 1 -0.000000291 0.000001299 0.000001654 39 1 -0.000000559 0.000002577 0.000000774 40 1 0.000000292 -0.000001232 -0.000000159 41 1 -0.000000618 0.000003130 0.000000913 42 1 0.000000379 -0.000002633 0.000003291 43 1 0.000000761 -0.000003338 -0.000001921 44 1 -0.000000413 0.000001096 0.000005486 45 1 0.000000512 -0.000002320 -0.000001918 46 1 -0.000000316 0.000001628 -0.000000700 47 1 0.000000277 -0.000001180 -0.000001680 48 1 -0.000000522 0.000002772 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005486 RMS 0.000001493 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 0.000000049 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 4.09D-12 DEPred=-3.27D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.78193324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 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2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13383 D5 -2.80664 -0.00000 0.00000 0.00001 0.00001 -2.80663 D6 -0.72663 0.00000 0.00000 0.00001 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00001 0.00001 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 -0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00001 -0.00001 2.10650 D14 -2.09125 -0.00000 0.00000 -0.00001 -0.00001 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00001 -0.00001 -0.03082 D16 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 -0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 -0.00001 -0.00001 -0.91897 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24782 D32 -2.98658 0.00000 0.00000 -0.00001 -0.00001 -2.98659 D33 -2.98953 -0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22603 0.00000 0.00000 -0.00001 -0.00001 1.22602 D36 1.17757 -0.00000 0.00000 -0.00001 -0.00001 1.17756 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 -0.00000 0.00000 -0.00001 -0.00001 -0.89006 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12605 0.00000 0.00000 -0.00001 -0.00001 1.12603 D55 -0.97612 -0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 -0.00000 0.00000 -0.00001 -0.00001 -3.06563 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 -0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 -0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92545 0.00000 0.00000 -0.00002 -0.00002 1.92542 D64 -1.24354 0.00000 0.00000 -0.00002 -0.00002 -1.24357 D65 -2.17936 -0.00000 0.00000 -0.00003 -0.00003 -2.17938 D66 0.93484 -0.00000 0.00000 -0.00002 -0.00002 0.93482 D67 -0.11274 -0.00000 0.00000 -0.00003 -0.00003 -0.11277 D68 3.00145 -0.00000 0.00000 -0.00002 -0.00002 3.00143 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13615 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D89 -3.05334 0.00000 0.00000 0.00007 0.00007 -3.05327 D90 0.08876 0.00000 0.00000 0.00007 0.00007 0.08883 D91 0.09215 0.00000 0.00000 0.00007 0.00007 0.09222 D92 -3.04894 0.00000 0.00000 0.00007 0.00007 -3.04887 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.688569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704226 2.570941 2 9 0 -3.564831 -1.109994 1.739306 3 9 0 -6.999536 -1.094750 -1.432850 4 8 0 -0.861943 0.278079 -1.256831 5 7 0 -2.124858 2.034352 0.723244 6 7 0 1.547888 -1.024373 0.235688 7 7 0 -1.821436 2.733856 -0.390106 8 7 0 -3.503596 3.733385 0.726715 9 7 0 8.642985 0.946301 -1.673474 10 6 0 -1.552121 -0.212985 -0.137288 11 6 0 -0.886015 -1.565465 0.263609 12 6 0 -1.425676 0.802122 1.021586 13 6 0 -3.028444 -0.454669 -0.474032 14 6 0 -0.803076 -2.517097 -0.931015 15 6 0 0.477282 -1.386057 0.874190 16 6 0 -3.962273 -0.887638 0.467550 17 6 0 -3.505728 -0.250984 -1.770249 18 6 0 2.648441 -0.970070 1.060245 19 6 0 -5.297759 -1.109826 0.177540 20 6 0 -4.837570 -0.460830 -2.112668 21 6 0 -3.129681 2.640718 1.372354 22 6 0 2.400719 -1.306900 2.367889 23 6 0 -5.712820 -0.887158 -1.126598 24 6 0 3.943324 -0.567490 0.493729 25 6 0 -2.678073 3.740848 -0.344508 26 6 0 5.121902 -0.592272 1.253799 27 6 0 4.010136 -0.145485 -0.841772 28 6 0 6.330848 -0.203758 0.702284 29 6 0 5.214312 0.244675 -1.404731 30 6 0 6.383958 0.218524 -0.633805 31 6 0 7.629350 0.619682 -1.207290 32 1 0 -1.529995 -2.010446 1.028571 33 1 0 -0.367242 1.031198 1.170288 34 1 0 -1.840345 0.404096 1.947714 35 1 0 -0.145411 -2.104214 -1.697313 36 1 0 -1.793411 -2.677837 -1.364688 37 1 0 -0.405295 -3.484064 -0.612442 38 1 0 -1.056704 1.232919 -1.319116 39 1 0 -2.797705 0.074442 -2.524075 40 1 0 -5.986097 -1.444458 0.944359 41 1 0 -5.195979 -0.299727 -3.123053 42 1 0 -3.544033 2.261810 2.296347 43 1 0 3.083543 -1.339238 3.204868 44 1 0 -2.698167 4.503513 -1.110929 45 1 0 5.101947 -0.923773 2.286699 46 1 0 3.099309 -0.127494 -1.429603 47 1 0 7.236932 -0.227530 1.298181 48 1 0 5.255665 0.571108 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433149 0.000000 3 F 8.742981 4.675468 0.000000 4 O 4.601752 4.267223 6.291716 0.000000 5 N 5.064515 3.604555 6.180817 2.932601 0.000000 6 N 2.560083 5.329924 8.709043 3.119500 4.804432 7 N 5.922068 4.727474 6.523669 2.775370 1.349415 8 N 7.145091 4.948475 6.340047 4.780369 2.188069 9 N 9.346512 12.841580 15.776953 9.537493 11.084879 10 C 3.853946 2.894345 5.668361 1.403876 2.473674 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662099 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915740 4.091191 6.377384 2.814716 5.019897 15 C 1.747558 4.142862 7.830076 3.017304 4.300361 16 C 5.223602 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613637 3.610052 2.744650 3.653364 18 C 2.535651 6.251835 9.965667 4.387427 5.650177 19 C 6.530199 2.332843 2.342995 4.864172 4.500106 20 C 7.395312 4.108404 2.353318 4.133286 4.650499 21 C 5.946291 3.793659 6.066191 4.199680 1.341154 22 C 1.711045 6.001805 10.141765 5.127935 5.860858 23 C 7.489522 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630082 11.123663 5.183632 6.606442 25 C 7.063475 5.353437 6.575906 4.015150 2.087647 26 C 4.700494 8.715680 12.425772 6.547303 7.726330 27 C 4.971125 8.060544 11.066316 4.908038 6.696201 28 C 6.074675 9.991053 13.529664 7.470378 8.746916 29 C 6.288425 9.423028 12.287104 6.078147 7.848225 30 C 6.761767 10.313826 13.471491 7.272880 8.805609 31 C 8.186359 11.704011 14.730731 8.498306 10.043546 32 H 2.768744 2.335918 6.067369 3.302529 4.099692 33 H 3.269572 3.890123 7.435275 2.588982 2.072530 34 H 3.396692 2.304290 6.347598 3.352948 2.058642 35 H 4.379239 4.948864 6.933108 2.526413 5.187006 36 H 4.785429 3.902671 5.441925 3.101081 5.164692 37 H 3.825424 4.598869 7.061579 3.844150 5.932442 38 H 5.198028 4.597160 6.383434 0.976489 2.440180 39 H 6.457639 4.490856 4.495906 2.322617 3.852149 40 H 6.933479 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192275 2.596473 4.753999 5.447358 42 H 5.850977 3.417570 6.092118 4.873794 2.130833 43 H 2.446577 6.811849 11.101201 6.171655 6.683337 44 H 7.998394 6.355030 7.067245 4.609479 3.128838 45 H 4.431603 8.686043 12.661365 7.040528 7.963768 46 H 4.900506 7.444330 10.145061 3.985707 6.049814 47 H 6.774614 10.846724 14.521970 8.507380 9.648305 48 H 7.112146 9.903595 12.408720 6.237572 8.161478 6 7 8 9 10 6 N 0.000000 7 N 5.086084 0.000000 8 N 6.956641 2.253000 0.000000 9 N 7.607158 10.693292 12.691264 0.000000 10 C 3.226069 2.969903 4.486490 10.375163 0.000000 11 C 2.493481 4.448204 5.928238 10.043063 1.560005 12 C 3.577122 2.425098 3.605136 10.424110 1.545775 13 C 4.665949 3.410367 4.382619 11.816245 1.533407 14 C 3.019346 5.376071 7.007810 10.088332 2.549510 15 C 1.297959 4.884284 6.486742 8.866183 2.552971 16 C 5.516732 4.293481 4.650957 12.916650 2.574844 17 C 5.491898 3.694713 4.702130 12.207951 2.546485 18 C 1.376248 5.983509 7.751212 6.861506 4.433056 19 C 6.846428 5.213534 5.193968 14.212609 3.864356 20 C 6.826890 4.719142 5.237654 13.560910 3.841579 21 C 6.050170 2.196917 1.323096 12.277776 3.593235 22 C 2.313746 6.462262 7.934661 7.770162 4.805986 23 C 7.388676 5.366287 5.446545 14.482741 4.329510 24 C 2.452231 6.701679 8.602814 5.392138 5.542903 25 C 6.395522 1.322852 1.352428 11.736353 4.116249 26 C 3.741234 7.872452 9.663764 4.830544 6.827998 27 C 2.827725 6.519343 8.600113 4.831875 5.607099 28 C 4.875226 8.733993 10.593299 3.508965 7.927557 29 C 4.212377 7.531749 9.628919 3.510029 6.899310 30 C 5.068371 8.585731 10.581540 2.591095 7.963296 31 C 6.462915 9.718790 11.720836 1.162525 9.281037 32 H 3.327817 4.960442 6.080938 10.933111 2.142564 33 H 2.960840 2.729205 4.163567 9.448723 2.159094 34 H 4.056068 3.300537 3.916811 11.104378 2.193421 35 H 2.787438 5.284389 7.157575 9.302802 2.826527 36 H 4.057022 5.498820 6.957188 11.052063 2.764096 37 H 3.253357 6.381021 7.967709 10.130415 3.498706 38 H 3.781096 1.923716 4.052780 9.710391 1.932044 39 H 5.263826 3.546746 4.945076 11.505348 2.707554 40 H 7.578893 6.048430 5.746324 15.052535 4.727222 41 H 7.568751 5.297090 5.826737 13.970354 4.711689 42 H 6.401014 3.226019 2.151956 12.884621 4.001862 43 H 3.357589 7.319341 8.675433 7.741402 5.824760 44 H 7.099288 2.102362 2.149127 11.899241 4.950429 45 H 4.104643 8.275069 9.908483 5.631971 7.117412 46 H 2.446322 5.786330 7.946977 5.651978 4.828373 47 H 5.842009 9.678541 11.461866 3.490787 8.905517 48 H 4.841939 7.678456 9.835809 3.492843 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869793 2.485424 0.000000 16 C 3.156645 3.097834 1.395018 3.819902 4.485914 17 C 3.567538 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443037 5.903107 4.274503 2.218466 19 C 4.436045 4.400113 2.450218 4.838542 5.823463 20 C 4.741486 4.802044 2.440922 4.679923 6.166443 21 C 4.894418 2.531227 3.605663 6.109145 5.428928 22 C 3.911198 4.571848 6.186972 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176924 6.524524 24 C 4.936743 5.566024 7.039520 5.325333 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142201 26 C 6.166251 6.698435 8.332615 6.601797 4.727229 27 C 5.216369 5.823926 7.054959 5.366518 4.118811 28 C 7.357296 7.827989 9.436261 7.675420 5.974246 29 C 6.578295 7.091347 8.324561 6.637827 5.503837 30 C 7.539263 8.004454 9.437798 7.695804 6.303773 31 C 8.913465 9.327092 10.736874 9.001195 7.714118 32 H 1.094479 2.814510 2.631275 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146785 2.577598 34 H 2.761545 1.089995 2.830885 4.230411 3.119054 35 H 2.164246 4.180703 3.539675 1.090966 2.741555 36 H 2.170735 4.235522 2.694634 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778567 3.744695 39 H 3.756998 3.870878 2.129760 3.637644 4.940324 40 H 5.146736 5.084341 3.426255 5.615273 6.464023 41 H 5.625598 5.710280 3.426299 5.386961 7.024525 42 H 5.083809 2.871087 3.914088 6.384878 5.612525 43 H 4.945662 5.448412 7.188404 5.796437 3.496691 44 H 6.481184 4.457258 5.009818 7.274111 6.979341 45 H 6.352980 6.869430 8.599125 6.910981 4.857614 46 H 4.562624 5.229531 6.210436 4.602977 3.710319 47 H 8.297150 8.727970 10.419707 8.651772 6.871305 48 H 7.041768 7.527667 8.575416 6.965473 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637742 6.811943 0.000000 19 C 1.384556 2.782601 7.996299 0.000000 20 C 2.757868 1.391075 8.146598 2.424464 0.000000 21 C 3.736466 4.287109 6.820696 4.493854 4.968085 22 C 6.653926 7.288707 1.372863 8.006436 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912120 7.791928 1.469603 9.262382 9.160173 25 C 4.871498 4.318851 7.248298 5.537538 5.044196 26 C 9.122920 9.148625 2.509622 10.487876 10.513870 27 C 8.113226 7.573732 2.480287 9.413069 8.944078 28 C 10.318485 10.142676 3.778292 11.675651 11.520573 29 C 9.433837 8.741760 3.759709 10.716431 10.101447 30 C 10.463321 9.965833 4.270439 11.784961 11.338926 31 C 11.808591 11.183243 5.698989 13.115605 12.546366 32 H 2.737046 3.851314 4.306125 3.966285 4.817545 33 H 4.135218 4.487855 3.620983 5.466218 5.743499 34 H 2.891719 4.126243 4.777566 4.168835 5.120367 35 H 4.553584 3.838165 4.086076 5.572304 4.988946 36 H 3.356467 2.997686 5.341051 4.137340 3.839465 37 H 4.534304 4.626663 4.294573 5.495205 5.570968 38 H 4.016375 2.898828 4.923680 5.070994 4.218229 39 H 3.351364 1.084183 6.602943 3.866716 2.148679 40 H 2.152500 3.865968 8.648336 1.083420 3.410580 41 H 3.841887 2.165503 8.915395 3.400079 1.084108 42 H 3.665848 4.780460 7.093640 4.351187 5.340919 43 H 7.572343 8.327939 2.219235 8.914234 9.580804 44 H 5.757956 4.867453 7.953636 6.318829 5.497747 45 H 9.245036 9.539577 2.743360 10.613060 10.879464 46 H 7.351391 6.614968 2.666938 8.605733 7.973189 47 H 11.249351 11.172312 4.654270 12.615577 12.549180 48 H 9.774629 8.825212 4.627522 11.001995 10.151081 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036197 8.844044 0.000000 24 C 7.816135 2.537485 9.796364 0.000000 25 C 2.088504 7.657086 5.589257 7.944011 0.000000 26 C 8.863120 3.026008 11.097047 1.402628 9.064774 27 C 7.977610 3.773729 9.755362 1.402182 7.751322 28 C 9.901598 4.408750 12.200893 2.424060 9.890215 29 C 9.114573 4.955437 10.989114 2.424701 8.696955 30 C 10.020031 5.215676 12.157196 2.801044 9.726811 31 C 11.247039 6.620589 13.427232 4.229613 10.804121 32 H 4.930568 4.211800 4.837618 5.685543 6.023355 33 H 3.203507 3.816091 6.126253 4.646989 3.869981 34 H 2.644977 4.592459 5.110263 6.042258 4.134003 35 H 6.390861 4.862546 5.727389 4.886710 6.512235 36 H 6.128951 5.779474 4.315667 6.388850 6.559185 37 H 6.991041 4.636392 5.931113 5.351683 7.578698 38 H 3.677382 5.656718 5.119688 5.614994 3.141401 39 H 4.677408 7.270696 3.372761 7.413547 4.267008 40 H 5.003095 8.507880 2.161973 9.978253 6.284234 41 H 5.755388 9.427335 2.144303 9.832581 5.512387 42 H 1.081213 6.934038 5.131879 8.204564 3.148263 43 H 7.602783 1.080661 9.815394 2.947048 8.461770 44 H 3.134151 8.477128 6.176383 8.508783 1.081417 45 H 9.016724 2.729471 11.340684 2.164275 9.445138 46 H 7.369822 4.037322 8.850001 2.145964 7.037019 47 H 10.756348 5.069347 13.191313 3.407429 10.805266 48 H 9.440329 5.897360 11.142497 3.408302 8.796373 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805122 6.137533 8.072387 7.516130 8.388233 33 H 5.724799 4.959274 6.827046 6.197022 7.035189 34 H 7.067330 6.504722 8.287882 7.812330 8.621940 35 H 6.224116 4.673023 7.163220 5.859139 7.011335 36 H 7.682943 6.353535 8.740539 7.592817 8.705887 37 H 6.511162 5.540283 7.606875 6.790523 7.733277 38 H 6.937319 5.272640 7.792691 6.348984 7.540696 39 H 8.799830 7.016068 9.685931 8.091620 9.375330 40 H 11.144936 10.237298 12.381642 11.568083 12.580714 41 H 11.211649 9.485810 12.145375 10.565186 11.855795 42 H 9.183198 8.526918 10.302104 9.719847 10.551105 43 H 2.918825 4.319596 4.254085 5.319527 5.296676 44 H 9.628730 8.166208 10.342594 8.990625 10.053545 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352706 3.259398 0.000000 34 H 9.983769 2.602144 1.779798 0.000000 35 H 8.252674 3.058808 4.254780 4.738211 0.000000 36 H 9.984329 2.498497 4.713492 4.524657 1.776397 37 H 9.041576 2.475768 4.854603 4.871505 1.774393 38 H 8.708392 4.031755 2.590981 3.460234 3.479935 39 H 10.524004 4.309888 4.524473 4.584987 3.530544 40 H 13.938100 4.492691 6.144221 4.648777 6.444169 41 H 13.000173 5.796721 6.597033 6.121137 5.549517 42 H 11.824404 4.890375 3.588094 2.544641 6.823644 43 H 6.630902 5.145048 4.654717 5.372553 5.919688 44 H 11.034085 6.955123 4.763836 5.186171 7.107915 45 H 4.580172 6.837134 5.914415 7.076268 6.693322 46 H 4.596625 5.569433 4.485418 6.007416 3.808845 47 H 2.673788 8.950447 7.708710 9.122380 8.184981 48 H 2.674430 8.045500 6.697164 8.343860 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979803 4.813902 0.000000 39 H 3.150844 4.694777 2.413520 0.000000 40 H 4.942827 6.142391 6.049015 4.950044 0.000000 41 H 4.508294 6.276450 4.768311 2.500099 4.298667 42 H 6.392806 7.164342 4.507437 5.345845 4.639824 43 H 6.815964 5.598583 6.650118 8.331167 9.347691 44 H 7.242566 8.325091 3.665313 4.650114 7.100215 45 H 7.997208 6.729772 7.455347 9.302928 11.181131 46 H 5.517896 4.921033 4.374401 6.001118 9.482336 47 H 9.728411 8.524033 8.818592 10.742196 13.283622 48 H 7.835698 7.198981 6.444920 8.069124 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217740 0.000000 43 H 10.472518 7.597218 0.000000 44 H 5.775709 4.165363 9.283965 0.000000 45 H 11.649125 9.214174 2.256014 10.091634 0.000000 46 H 8.468131 7.982823 4.790291 7.426877 4.295988 47 H 13.195825 11.109562 4.703403 11.264670 2.453586 48 H 10.510178 10.134683 6.341527 8.971603 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331655836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3642 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1360 242. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000578 -0.000002955 -0.000002113 2 9 0.000000361 -0.000001944 -0.000000639 3 9 -0.000000231 0.000001253 0.000000441 4 8 -0.000000116 0.000001232 0.000000418 5 7 0.000000089 -0.000001024 0.000002784 6 7 0.000000549 -0.000000195 -0.000001589 7 7 0.000000103 0.000000116 0.000003213 8 7 -0.000000165 -0.000000961 0.000004768 9 7 -0.000000200 0.000002166 -0.000000814 10 6 -0.000000030 0.000000040 0.000000175 11 6 -0.000000062 -0.000000358 -0.000001320 12 6 0.000000072 -0.000001003 0.000001360 13 6 -0.000000279 0.000000385 0.000000016 14 6 -0.000000057 0.000000720 -0.000002570 15 6 0.000000031 -0.000000887 -0.000000935 16 6 -0.000000085 -0.000000776 0.000000323 17 6 -0.000000230 0.000001714 0.000000711 18 6 -0.000000050 -0.000001170 -0.000001450 19 6 0.000000642 -0.000000371 0.000000453 20 6 -0.000000503 0.000002076 0.000000609 21 6 0.000000329 -0.000001373 0.000003484 22 6 0.000000695 -0.000002306 -0.000001758 23 6 -0.000000401 0.000001061 -0.000000011 24 6 0.000000281 -0.000000377 -0.000001198 25 6 -0.000000445 0.000000337 0.000005121 26 6 0.000000293 -0.000001236 -0.000001515 27 6 -0.000000184 0.000001067 -0.000001176 28 6 0.000000125 -0.000000643 -0.000001097 29 6 -0.000000401 0.000001635 -0.000000802 30 6 -0.000000023 0.000001005 -0.000001290 31 6 -0.000000605 0.000001338 -0.000000650 32 1 0.000000331 -0.000001068 -0.000001753 33 1 0.000000228 -0.000001316 0.000001262 34 1 0.000000397 -0.000002164 0.000000868 35 1 -0.000000261 0.000001827 -0.000002121 36 1 -0.000000148 0.000001432 -0.000002334 37 1 -0.000000070 0.000000663 -0.000003492 38 1 -0.000000397 0.000001464 0.000001562 39 1 -0.000000483 0.000002567 0.000000772 40 1 0.000000151 -0.000001247 -0.000000227 41 1 -0.000000692 0.000003131 0.000000803 42 1 0.000000453 -0.000002504 0.000003183 43 1 0.000000684 -0.000003329 -0.000002064 44 1 -0.000000331 0.000001007 0.000005439 45 1 0.000000521 -0.000002239 -0.000002070 46 1 -0.000000240 0.000001585 -0.000000661 47 1 0.000000317 -0.000001134 -0.000001662 48 1 -0.000000544 0.000002757 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005439 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000089 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= 3.50D-11 DEPred=-1.69D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.49310757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40087 0.59913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.479344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704274 2.570924 2 9 0 -3.564822 -1.109983 1.739311 3 9 0 -6.999548 -1.094730 -1.432822 4 8 0 -0.861946 0.278066 -1.256848 5 7 0 -2.124838 2.034349 0.723236 6 7 0 1.547884 -1.024378 0.235683 7 7 0 -1.821426 2.733848 -0.390120 8 7 0 -3.503565 3.733391 0.726719 9 7 0 8.642975 0.946345 -1.673450 10 6 0 -1.552119 -0.212992 -0.137299 11 6 0 -0.886019 -1.565475 0.263597 12 6 0 -1.425660 0.802115 1.021574 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803083 -2.517107 -0.931028 15 6 0 0.477278 -1.386074 0.874180 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505737 -0.250986 -1.770248 18 6 0 2.648436 -0.970084 1.060241 19 6 0 -5.297761 -1.109810 0.177557 20 6 0 -4.837583 -0.460825 -2.112657 21 6 0 -3.129648 2.640725 1.372357 22 6 0 2.400715 -1.306938 2.367878 23 6 0 -5.712829 -0.887144 -1.126579 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678055 3.740846 -0.344514 26 6 0 5.121889 -0.592239 1.253814 27 6 0 4.010137 -0.145507 -0.841776 28 6 0 6.330834 -0.203714 0.702304 29 6 0 5.214312 0.244663 -1.404731 30 6 0 6.383950 0.218545 -0.633792 31 6 0 7.629341 0.619715 -1.207271 32 1 0 -1.530001 -2.010453 1.028558 33 1 0 -0.367224 1.031185 1.170267 34 1 0 -1.840326 0.404092 1.947704 35 1 0 -0.145410 -2.104230 -1.697321 36 1 0 -1.793418 -2.677836 -1.364706 37 1 0 -0.405315 -3.484079 -0.612453 38 1 0 -1.056707 1.232907 -1.319135 39 1 0 -2.797716 0.074432 -2.524079 40 1 0 -5.986096 -1.444435 0.944381 41 1 0 -5.195997 -0.299724 -3.123041 42 1 0 -3.543991 2.261823 2.296357 43 1 0 3.083540 -1.339292 3.204856 44 1 0 -2.698154 4.503508 -1.110937 45 1 0 5.101929 -0.923718 2.286721 46 1 0 3.099315 -0.127542 -1.429616 47 1 0 7.236913 -0.227459 1.298211 48 1 0 5.255669 0.571079 -2.438489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804415 7 N 5.922091 4.727467 6.523663 2.775370 1.349415 8 N 7.145107 4.948472 6.340053 4.780373 2.188069 9 N 9.346512 12.841562 15.776958 9.537488 11.084839 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387433 5.650163 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001793 10.141761 5.127947 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183634 6.606418 25 C 7.063495 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715659 12.425769 6.547300 7.726289 27 C 4.971126 8.060535 11.066324 4.908044 6.696190 28 C 6.074675 9.991032 13.529662 7.470373 8.746871 29 C 6.288426 9.423017 12.287112 6.078149 7.848206 30 C 6.761767 10.313810 13.471494 7.272878 8.805575 31 C 8.186359 11.703994 14.730736 8.498302 10.043508 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269595 3.890121 7.435275 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948873 6.933128 2.526416 5.187010 36 H 4.785423 3.902686 5.441935 3.101069 5.164690 37 H 3.825409 4.598870 7.061579 3.844150 5.932442 38 H 5.198050 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417574 6.092134 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171670 6.683345 44 H 7.998417 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686019 12.661358 7.040524 7.963718 46 H 4.900507 7.444328 10.145073 3.985720 6.049820 47 H 6.774614 10.846700 14.521967 8.507373 9.648251 48 H 7.112147 9.903588 12.408733 6.237576 8.161468 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693259 12.691212 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410363 4.382624 11.816240 1.533407 14 C 3.019354 5.376070 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650957 12.916641 2.574844 17 C 5.491901 3.694711 4.702139 12.207955 2.546485 18 C 1.376248 5.983504 7.751196 6.861506 4.433053 19 C 6.846424 5.213527 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560917 3.841579 21 C 6.050150 2.196917 1.323096 12.277725 3.593238 22 C 2.313746 6.462274 7.934661 7.770162 4.805989 23 C 7.388677 5.366281 5.446550 14.482743 4.329510 24 C 2.452232 6.701664 8.602787 5.392137 5.542897 25 C 6.395510 1.322852 1.352428 11.736312 4.116249 26 C 3.741236 7.872420 9.663714 4.830544 6.827988 27 C 2.827724 6.519341 8.600102 4.831874 5.607097 28 C 4.875227 8.733957 10.593243 3.508965 7.927545 29 C 4.212376 7.531738 9.628898 3.510028 6.899306 30 C 5.068371 8.585704 10.581497 2.591095 7.963286 31 C 6.462915 9.718759 11.720789 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960815 2.729207 4.163567 9.448683 2.159093 34 H 4.056046 3.300537 3.916810 11.104341 2.193421 35 H 2.787442 5.284392 7.157584 9.302811 2.826532 36 H 4.057027 5.498810 6.957190 11.052073 2.764092 37 H 3.253375 6.381020 7.967711 10.130445 3.498705 38 H 3.781096 1.923717 4.052784 9.710381 1.932044 39 H 5.263830 3.546747 4.945088 11.505356 2.707553 40 H 7.578889 6.048423 5.746323 15.052528 4.727222 41 H 7.568757 5.297088 5.826749 13.970367 4.711690 42 H 6.400991 3.226019 2.151955 12.884564 4.001867 43 H 3.357589 7.319359 8.675439 7.741403 5.824766 44 H 7.099277 2.102362 2.149127 11.899203 4.950428 45 H 4.104647 8.275029 9.908421 5.631970 7.117399 46 H 2.446319 5.786346 7.946988 5.651977 4.828378 47 H 5.842011 9.678497 11.461798 3.490787 8.905503 48 H 4.841937 7.678454 9.835800 3.492842 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819910 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698400 8.332608 6.601814 4.727230 27 C 5.216369 5.823912 7.054961 5.366520 4.118811 28 C 7.357298 7.827952 9.436253 7.675437 5.974247 29 C 6.578294 7.091328 8.324561 6.637832 5.503837 30 C 7.539263 8.004424 9.437794 7.695816 6.303773 31 C 8.913465 9.327061 10.736869 9.001207 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352984 6.869390 8.599115 6.911003 4.857616 46 H 4.562621 5.229532 6.210444 4.602969 3.710318 47 H 8.297153 8.727928 10.419696 8.651793 6.871306 48 H 7.041766 7.527655 8.575420 6.965473 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820676 4.493859 4.968096 22 C 6.653920 7.288710 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160178 25 C 4.871493 4.318853 7.248290 5.537533 5.044198 26 C 9.122907 9.148625 2.509623 10.487865 10.513871 27 C 8.113224 7.573740 2.480287 9.413069 8.944088 28 C 10.318473 10.142676 3.778293 11.675641 11.520575 29 C 9.433835 8.741769 3.759709 10.716431 10.101458 30 C 10.463312 9.965837 4.270439 11.784956 11.338932 31 C 11.808582 11.183247 5.698989 13.115600 12.546373 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743500 34 H 2.891718 4.126244 4.777545 4.168834 5.120368 35 H 4.553598 3.838180 4.086075 5.572321 4.988965 36 H 3.356480 2.997682 5.341053 4.137354 3.839467 37 H 4.534305 4.626661 4.294586 5.495206 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665858 4.780476 7.093614 4.351199 5.340937 43 H 7.572336 8.327943 2.219235 8.914225 9.580806 44 H 5.757950 4.867452 7.953631 6.318822 5.497745 45 H 9.245020 9.539574 2.743361 10.613046 10.879462 46 H 7.351396 6.614982 2.666938 8.605739 7.973204 47 H 11.249336 11.172310 4.654271 12.615564 12.549180 48 H 9.774629 8.825224 4.627522 11.001999 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816104 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589255 7.943992 0.000000 26 C 8.863068 3.026007 11.097043 1.402629 9.064734 27 C 7.977594 3.773730 9.755368 1.402182 7.751317 28 C 9.901542 4.408750 12.200890 2.424060 9.890170 29 C 9.114549 4.955438 10.989120 2.424701 8.696942 30 C 10.019987 5.215676 12.157197 2.801043 9.726778 31 C 11.246991 6.620589 13.427234 4.229613 10.804083 32 H 4.930570 4.211799 4.837612 5.685544 6.023353 33 H 3.203505 3.816095 6.126254 4.646960 3.869982 34 H 2.644977 4.592451 5.110263 6.042231 4.134003 35 H 6.390869 4.862538 5.727408 4.886715 6.512242 36 H 6.128957 5.779473 4.315676 6.388857 6.559180 37 H 6.991043 4.636392 5.931113 5.351705 7.578699 38 H 3.677386 5.656735 5.119683 5.614995 3.141403 39 H 4.677420 7.270703 3.372761 7.413555 4.267015 40 H 5.003098 8.507870 2.161972 9.978246 6.284228 41 H 5.755401 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934025 5.131895 8.204527 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461785 44 H 3.134150 8.477140 6.176377 8.508768 1.081417 45 H 9.016661 2.729469 11.340676 2.164275 9.445089 46 H 7.369827 4.037323 8.850012 2.145964 7.037036 47 H 10.756280 5.069346 13.191308 3.407429 10.805211 48 H 9.440315 5.897362 11.142508 3.408302 8.796371 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724758 4.959255 6.827001 6.196997 7.035152 34 H 7.067291 6.504704 8.287841 7.812308 8.621906 35 H 6.224127 4.673021 7.163233 5.859140 7.011343 36 H 7.682957 6.353534 8.740554 7.592817 8.705895 37 H 6.511196 5.540295 7.606910 6.790539 7.733305 38 H 6.937311 5.272647 7.792680 6.348987 7.540690 39 H 8.799834 7.016080 9.685936 8.091632 9.375338 40 H 11.144924 10.237297 12.381630 11.568082 12.580706 41 H 11.211655 9.485824 12.145383 10.565201 11.855806 42 H 9.183139 8.526896 10.302041 9.719817 10.551055 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628694 8.166208 10.342553 8.990616 10.053516 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352667 3.259400 0.000000 34 H 9.983734 2.602145 1.779798 0.000000 35 H 8.252683 3.058808 4.254773 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524659 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492688 6.144220 4.648776 6.444186 41 H 13.000186 5.796714 6.597035 6.121139 5.549536 42 H 11.824350 4.890379 3.588091 2.544640 6.823653 43 H 6.630903 5.145046 4.654727 5.372549 5.919679 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914368 7.076222 6.693337 46 H 4.596625 5.569430 4.485414 6.007411 3.808832 47 H 2.673788 8.950450 7.708661 9.122333 8.184997 48 H 2.674431 8.045499 6.697145 8.343844 6.072748 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392817 7.164346 4.507442 5.345859 4.639835 43 H 6.815961 5.598578 6.650139 8.331176 9.347679 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997228 6.729814 7.455336 9.302929 11.181115 46 H 5.517885 4.921029 4.374420 6.001135 9.482340 47 H 9.728430 8.524075 8.818577 10.742198 13.283606 48 H 7.835693 7.198990 6.444926 8.069139 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597208 0.000000 44 H 5.775709 4.165362 9.283984 0.000000 45 H 11.649128 9.214103 2.256007 10.091588 0.000000 46 H 8.468149 7.982823 4.790295 7.426899 4.295988 47 H 13.195830 11.109487 4.703400 11.264617 2.453586 48 H 10.510197 10.134664 6.341531 8.971605 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334271109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2527 2093. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3318 2899. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000621 -0.000002731 -0.000001859 2 9 0.000000424 -0.000002013 -0.000000262 3 9 -0.000000244 0.000001272 0.000000400 4 8 -0.000000281 0.000001288 0.000000574 5 7 0.000000102 -0.000000875 0.000002714 6 7 0.000000116 -0.000000230 -0.000001344 7 7 -0.000000183 0.000000346 0.000003422 8 7 0.000000019 -0.000000902 0.000004803 9 7 -0.000000376 0.000002053 -0.000000720 10 6 -0.000000027 0.000000069 0.000000227 11 6 0.000000080 -0.000000316 -0.000001414 12 6 0.000000199 -0.000001184 0.000001249 13 6 -0.000000056 0.000000377 0.000000261 14 6 -0.000000114 0.000000956 -0.000002417 15 6 0.000000200 -0.000000938 -0.000001493 16 6 0.000000104 -0.000000632 -0.000000155 17 6 -0.000000359 0.000001747 0.000000581 18 6 0.000000281 -0.000001055 -0.000001472 19 6 0.000000041 -0.000000394 -0.000000011 20 6 -0.000000436 0.000002063 0.000000629 21 6 0.000000206 -0.000001612 0.000003563 22 6 0.000000529 -0.000002469 -0.000001815 23 6 -0.000000207 0.000000971 0.000000400 24 6 0.000000098 -0.000000414 -0.000001365 25 6 -0.000000195 0.000000254 0.000004631 26 6 0.000000299 -0.000001183 -0.000001633 27 6 -0.000000165 0.000001016 -0.000000885 28 6 0.000000181 -0.000000542 -0.000001508 29 6 -0.000000283 0.000001662 -0.000000725 30 6 -0.000000139 0.000000862 -0.000000984 31 6 -0.000000311 0.000001522 -0.000000837 32 1 0.000000295 -0.000001178 -0.000001730 33 1 0.000000200 -0.000001279 0.000001271 34 1 0.000000406 -0.000002149 0.000000900 35 1 -0.000000283 0.000001782 -0.000002124 36 1 -0.000000192 0.000001370 -0.000002387 37 1 -0.000000003 0.000000606 -0.000003540 38 1 -0.000000313 0.000001348 0.000001629 39 1 -0.000000532 0.000002578 0.000000758 40 1 0.000000261 -0.000001232 -0.000000190 41 1 -0.000000646 0.000003135 0.000000858 42 1 0.000000404 -0.000002595 0.000003256 43 1 0.000000716 -0.000003337 -0.000001992 44 1 -0.000000389 0.000001073 0.000005468 45 1 0.000000514 -0.000002299 -0.000001950 46 1 -0.000000298 0.000001614 -0.000000697 47 1 0.000000268 -0.000001167 -0.000001679 48 1 -0.000000533 0.000002762 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001490 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 0.000000013 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.14D-11 DEPred=-2.48D-11 R= 8.62D-01 Trust test= 8.62D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.57667499D-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: 0.81744 0.18256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.081702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704269 2.570926 2 9 0 -3.564823 -1.109983 1.739311 3 9 0 -6.999547 -1.094733 -1.432823 4 8 0 -0.861946 0.278067 -1.256847 5 7 0 -2.124840 2.034349 0.723235 6 7 0 1.547884 -1.024377 0.235684 7 7 0 -1.821427 2.733848 -0.390121 8 7 0 -3.503569 3.733391 0.726716 9 7 0 8.642976 0.946341 -1.673452 10 6 0 -1.552120 -0.212992 -0.137298 11 6 0 -0.886019 -1.565474 0.263598 12 6 0 -1.425662 0.802117 1.021574 13 6 0 -3.028446 -0.454669 -0.474033 14 6 0 -0.803082 -2.517106 -0.931026 15 6 0 0.477279 -1.386072 0.874182 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505736 -0.250987 -1.770248 18 6 0 2.648437 -0.970083 1.060241 19 6 0 -5.297760 -1.109811 0.177556 20 6 0 -4.837582 -0.460827 -2.112658 21 6 0 -3.129652 2.640724 1.372355 22 6 0 2.400716 -1.306934 2.367880 23 6 0 -5.712828 -0.887146 -1.126580 24 6 0 3.943319 -0.567490 0.493732 25 6 0 -2.678057 3.740845 -0.344515 26 6 0 5.121892 -0.592248 1.253811 27 6 0 4.010136 -0.145499 -0.841773 28 6 0 6.330837 -0.203724 0.702301 29 6 0 5.214311 0.244671 -1.404728 30 6 0 6.383951 0.218544 -0.633792 31 6 0 7.629341 0.619712 -1.207272 32 1 0 -1.530001 -2.010451 1.028560 33 1 0 -0.367225 1.031187 1.170268 34 1 0 -1.840327 0.404094 1.947705 35 1 0 -0.145410 -2.104230 -1.697319 36 1 0 -1.793417 -2.677836 -1.364703 37 1 0 -0.405314 -3.484078 -0.612450 38 1 0 -1.056707 1.232907 -1.319135 39 1 0 -2.797715 0.074431 -2.524079 40 1 0 -5.986096 -1.444437 0.944380 41 1 0 -5.195996 -0.299727 -3.123042 42 1 0 -3.543995 2.261822 2.296355 43 1 0 3.083541 -1.339286 3.204858 44 1 0 -2.698156 4.503507 -1.110939 45 1 0 5.101933 -0.923735 2.286715 46 1 0 3.099313 -0.127526 -1.429611 47 1 0 7.236917 -0.227477 1.298205 48 1 0 5.255667 0.571093 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064531 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709044 3.119502 4.804417 7 N 5.922090 4.727467 6.523664 2.775371 1.349415 8 N 7.145106 4.948471 6.340051 4.780372 2.188069 9 N 9.346511 12.841564 15.776958 9.537489 11.084842 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251824 9.965666 4.387432 5.650164 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793657 6.066198 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127946 5.860860 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630069 11.123664 5.183634 6.606421 25 C 7.063494 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715662 12.425770 6.547302 7.726296 27 C 4.971126 8.060535 11.066323 4.908042 6.696187 28 C 6.074675 9.991034 13.529663 7.470375 8.746878 29 C 6.288426 9.423017 12.287111 6.078148 7.848204 30 C 6.761767 10.313811 13.471494 7.272878 8.805577 31 C 8.186358 11.703995 14.730735 8.498302 10.043511 32 H 2.768741 2.335917 6.067362 3.302529 4.099691 33 H 3.269594 3.890121 7.435275 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948873 6.933126 2.526416 5.187010 36 H 4.785423 3.902685 5.441934 3.101070 5.164690 37 H 3.825410 4.598870 7.061579 3.844151 5.932442 38 H 5.198049 4.597158 6.383430 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850984 3.417572 6.092132 4.873799 2.130833 43 H 2.446577 6.811838 11.101196 6.171669 6.683345 44 H 7.998416 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686022 12.661359 7.040526 7.963729 46 H 4.900507 7.444326 10.145071 3.985715 6.049812 47 H 6.774614 10.846703 14.521968 8.507376 9.648261 48 H 7.112147 9.903587 12.408731 6.237573 8.161463 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956626 2.253001 0.000000 9 N 7.607158 10.693261 12.691217 0.000000 10 C 3.226064 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424079 1.545775 13 C 4.665948 3.410363 4.382623 11.816240 1.533407 14 C 3.019354 5.376070 7.007813 10.088344 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650956 12.916642 2.574844 17 C 5.491901 3.694711 4.702138 12.207955 2.546485 18 C 1.376248 5.983505 7.751198 6.861505 4.433053 19 C 6.846425 5.213528 5.193968 14.212604 3.864356 20 C 6.826894 4.719140 5.237662 13.560917 3.841579 21 C 6.050152 2.196917 1.323096 12.277729 3.593237 22 C 2.313746 6.462273 7.934662 7.770162 4.805989 23 C 7.388677 5.366282 5.446549 14.482743 4.329510 24 C 2.452232 6.701666 8.602790 5.392137 5.542897 25 C 6.395511 1.322853 1.352428 11.736316 4.116248 26 C 3.741236 7.872427 9.663723 4.830544 6.827990 27 C 2.827724 6.519337 8.600099 4.831874 5.607096 28 C 4.875227 8.733963 10.593253 3.508965 7.927547 29 C 4.212376 7.531735 9.628896 3.510028 6.899305 30 C 5.068370 8.585706 10.581501 2.591095 7.963287 31 C 6.462915 9.718762 11.720793 1.162525 9.281027 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960817 2.729207 4.163567 9.448686 2.159093 34 H 4.056048 3.300537 3.916810 11.104344 2.193421 35 H 2.787441 5.284392 7.157583 9.302810 2.826532 36 H 4.057026 5.498811 6.957189 11.052072 2.764093 37 H 3.253374 6.381020 7.967710 10.130443 3.498705 38 H 3.781096 1.923717 4.052784 9.710382 1.932044 39 H 5.263830 3.546748 4.945087 11.505356 2.707553 40 H 7.578889 6.048423 5.746322 15.052528 4.727222 41 H 7.568757 5.297089 5.826747 13.970366 4.711690 42 H 6.400993 3.226019 2.151955 12.884568 4.001867 43 H 3.357589 7.319358 8.675439 7.741402 5.824765 44 H 7.099279 2.102362 2.149127 11.899207 4.950428 45 H 4.104646 8.275039 9.908434 5.631970 7.117402 46 H 2.446319 5.786336 7.946979 5.651977 4.828375 47 H 5.842011 9.678506 11.461810 3.490787 8.905506 48 H 4.841937 7.678448 9.835794 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571848 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936744 5.566003 7.039517 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698406 8.332609 6.601811 4.727230 27 C 5.216369 5.823910 7.054960 5.366522 4.118811 28 C 7.357297 7.827957 9.436255 7.675434 5.974247 29 C 6.578295 7.091327 8.324561 6.637833 5.503837 30 C 7.539263 8.004426 9.437794 7.695815 6.303773 31 C 8.913465 9.327063 10.736870 9.001206 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615282 6.464019 41 H 5.625598 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612517 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481182 4.457258 5.009815 7.274111 6.979343 45 H 6.352983 6.869398 8.599117 6.910998 4.857616 46 H 4.562622 5.229526 6.210442 4.602974 3.710318 47 H 8.297152 8.727935 10.419699 8.651789 6.871306 48 H 7.041767 7.527651 8.575418 6.965476 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287119 6.820678 4.493858 4.968095 22 C 6.653921 7.288710 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791931 1.469603 9.262377 9.160178 25 C 4.871493 4.318853 7.248291 5.537533 5.044197 26 C 9.122909 9.148625 2.509623 10.487866 10.513871 27 C 8.113223 7.573739 2.480287 9.413069 8.944087 28 C 10.318475 10.142677 3.778293 11.675642 11.520576 29 C 9.433834 8.741767 3.759709 10.716430 10.101457 30 C 10.463313 9.965836 4.270439 11.784956 11.338932 31 C 11.808583 11.183247 5.698989 13.115600 12.546372 32 H 2.737042 3.851308 4.306125 3.966279 4.817539 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891719 4.126244 4.777547 4.168834 5.120368 35 H 4.553597 3.838179 4.086075 5.572319 4.988964 36 H 3.356479 2.997682 5.341053 4.137353 3.839466 37 H 4.534304 4.626661 4.294585 5.495206 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665856 4.780474 7.093617 4.351197 5.340934 43 H 7.572337 8.327943 2.219235 8.914226 9.580806 44 H 5.757950 4.867452 7.953632 6.318822 5.497745 45 H 9.245023 9.539575 2.743361 10.613048 10.879463 46 H 7.351394 6.614979 2.666938 8.605737 7.973201 47 H 11.249338 11.172311 4.654271 12.615566 12.549181 48 H 9.774628 8.825222 4.627522 11.001997 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816107 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943994 0.000000 26 C 8.863077 3.026007 11.097044 1.402629 9.064742 27 C 7.977592 3.773730 9.755367 1.402182 7.751314 28 C 9.901550 4.408750 12.200891 2.424060 9.890178 29 C 9.114547 4.955438 10.989119 2.424701 8.696940 30 C 10.019991 5.215676 12.157197 2.801043 9.726782 31 C 11.246995 6.620589 13.427234 4.229613 10.804087 32 H 4.930569 4.211799 4.837612 5.685544 6.023353 33 H 3.203506 3.816095 6.126254 4.646963 3.869982 34 H 2.644977 4.592451 5.110264 6.042233 4.134003 35 H 6.390868 4.862539 5.727406 4.886714 6.512241 36 H 6.128956 5.779473 4.315675 6.388856 6.559180 37 H 6.991042 4.636391 5.931112 5.351703 7.578699 38 H 3.677385 5.656734 5.119684 5.614996 3.141403 39 H 4.677418 7.270703 3.372761 7.413554 4.267014 40 H 5.003097 8.507871 2.161972 9.978246 6.284228 41 H 5.755400 9.427339 2.144303 9.832590 5.512390 42 H 1.081213 6.934026 5.131893 8.204531 3.148262 43 H 7.602783 1.080661 9.815391 2.947048 8.461785 44 H 3.134150 8.477140 6.176377 8.508770 1.081417 45 H 9.016674 2.729469 11.340678 2.164275 9.445101 46 H 7.369819 4.037323 8.850010 2.145964 7.037026 47 H 10.756292 5.069346 13.191309 3.407429 10.805222 48 H 9.440310 5.897362 11.142506 3.408302 8.796364 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724764 4.959253 6.827008 6.196996 7.035155 34 H 7.067296 6.504703 8.287846 7.812307 8.621908 35 H 6.224124 4.673023 7.163230 5.859142 7.011342 36 H 7.682954 6.353536 8.740551 7.592819 8.705894 37 H 6.511191 5.540297 7.606905 6.790541 7.733303 38 H 6.937314 5.272644 7.792684 6.348984 7.540691 39 H 8.799834 7.016079 9.685936 8.091631 9.375337 40 H 11.144925 10.237296 12.381632 11.568081 12.580707 41 H 11.211655 9.485822 12.145383 10.565200 11.855806 42 H 9.183148 8.526895 10.302050 9.719816 10.551059 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628702 8.166204 10.342561 8.990613 10.053519 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352670 3.259400 0.000000 34 H 9.983736 2.602145 1.779798 0.000000 35 H 8.252682 3.058808 4.254774 4.738210 0.000000 36 H 9.984337 2.498500 4.713487 4.524659 1.776397 37 H 9.041603 2.475765 4.854601 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309882 4.524474 4.584989 3.530555 40 H 13.938093 4.492688 6.144220 4.648777 6.444185 41 H 13.000185 5.796714 6.597035 6.121139 5.549535 42 H 11.824355 4.890378 3.588091 2.544640 6.823652 43 H 6.630902 5.145046 4.654727 5.372549 5.919679 44 H 11.034054 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837137 5.914378 7.076230 6.693333 46 H 4.596625 5.569431 4.485407 6.007406 3.808838 47 H 2.673788 8.950450 7.708669 9.122340 8.184993 48 H 2.674431 8.045500 6.697142 8.343841 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150832 4.694774 2.413517 0.000000 40 H 4.942843 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392816 7.164345 4.507441 5.345858 4.639833 43 H 6.815961 5.598578 6.650138 8.331176 9.347680 44 H 7.242558 8.325091 3.665314 4.650117 7.100206 45 H 7.997223 6.729805 7.455341 9.302931 11.181117 46 H 5.517889 4.921036 4.374413 6.001132 9.482338 47 H 9.728426 8.524068 8.818582 10.742199 13.283608 48 H 7.835697 7.198994 6.444922 8.069137 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472522 7.597209 0.000000 44 H 5.775709 4.165362 9.283983 0.000000 45 H 11.649128 9.214116 2.256009 10.091600 0.000000 46 H 8.468146 7.982816 4.790294 7.426888 4.295988 47 H 13.195831 11.109499 4.703400 11.264628 2.453586 48 H 10.510195 10.134660 6.341530 8.971597 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334165204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3157 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000593 -0.000002753 -0.000001874 2 9 0.000000455 -0.000002030 -0.000000170 3 9 -0.000000213 0.000001279 0.000000412 4 8 -0.000000294 0.000001298 0.000000585 5 7 0.000000117 -0.000000842 0.000002648 6 7 0.000000075 -0.000000206 -0.000001302 7 7 -0.000000230 0.000000330 0.000003425 8 7 -0.000000006 -0.000000847 0.000004815 9 7 -0.000000467 0.000002037 -0.000000674 10 6 -0.000000002 0.000000061 0.000000225 11 6 0.000000089 -0.000000298 -0.000001391 12 6 0.000000197 -0.000001172 0.000001234 13 6 -0.000000007 0.000000390 0.000000242 14 6 -0.000000105 0.000000957 -0.000002414 15 6 0.000000246 -0.000000942 -0.000001518 16 6 0.000000033 -0.000000624 -0.000000239 17 6 -0.000000382 0.000001742 0.000000567 18 6 0.000000251 -0.000001052 -0.000001549 19 6 0.000000018 -0.000000390 -0.000000025 20 6 -0.000000461 0.000002049 0.000000664 21 6 0.000000223 -0.000001655 0.000003609 22 6 0.000000535 -0.000002481 -0.000001791 23 6 -0.000000189 0.000000983 0.000000369 24 6 0.000000079 -0.000000415 -0.000001384 25 6 -0.000000134 0.000000210 0.000004608 26 6 0.000000285 -0.000001170 -0.000001616 27 6 -0.000000191 0.000000986 -0.000000881 28 6 0.000000173 -0.000000565 -0.000001364 29 6 -0.000000423 0.000001634 -0.000000799 30 6 -0.000000274 0.000000818 -0.000000917 31 6 0.000000061 0.000001632 -0.000001012 32 1 0.000000296 -0.000001183 -0.000001730 33 1 0.000000190 -0.000001284 0.000001272 34 1 0.000000402 -0.000002155 0.000000915 35 1 -0.000000286 0.000001779 -0.000002121 36 1 -0.000000193 0.000001371 -0.000002390 37 1 -0.000000007 0.000000611 -0.000003542 38 1 -0.000000309 0.000001342 0.000001624 39 1 -0.000000533 0.000002573 0.000000763 40 1 0.000000265 -0.000001229 -0.000000188 41 1 -0.000000637 0.000003134 0.000000870 42 1 0.000000395 -0.000002593 0.000003275 43 1 0.000000738 -0.000003340 -0.000001966 44 1 -0.000000394 0.000001079 0.000005468 45 1 0.000000513 -0.000002279 -0.000001937 46 1 -0.000000279 0.000001593 -0.000000696 47 1 0.000000293 -0.000001137 -0.000001673 48 1 -0.000000508 0.000002755 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000035 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= 2.68D-11 DEPred=-1.08D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.79991861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13384 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72664 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03081 D16 -0.00585 -0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 0.00000 0.00000 -0.91896 D31 1.24783 0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 -0.00000 0.00000 0.00000 0.00000 -2.98658 D33 -2.98954 0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 -0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02316 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11750 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06352 0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02598 D63 1.92544 -0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 -0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00001 0.00001 -2.17935 D66 0.93483 0.00000 0.00000 0.00001 0.00001 0.93484 D67 -0.11275 -0.00000 0.00000 0.00001 0.00001 -0.11274 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05330 -0.00000 0.00000 -0.00006 -0.00006 -3.05336 D90 0.08880 -0.00000 0.00000 -0.00006 -0.00006 0.08874 D91 0.09219 -0.00000 0.00000 -0.00006 -0.00006 0.09213 D92 -3.04890 -0.00000 0.00000 -0.00006 -0.00006 -3.04896 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.245477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704308 2.570911 2 9 0 -3.564819 -1.109983 1.739311 3 9 0 -6.999555 -1.094711 -1.432811 4 8 0 -0.861947 0.278063 -1.256855 5 7 0 -2.124827 2.034345 0.723239 6 7 0 1.547881 -1.024381 0.235678 7 7 0 -1.821420 2.733844 -0.390118 8 7 0 -3.503547 3.733393 0.726735 9 7 0 8.642969 0.946367 -1.673440 10 6 0 -1.552119 -0.212996 -0.137304 11 6 0 -0.886022 -1.565482 0.263587 12 6 0 -1.425652 0.802109 1.021571 13 6 0 -3.028448 -0.454667 -0.474034 14 6 0 -0.803088 -2.517110 -0.931041 15 6 0 0.477276 -1.386086 0.874171 16 6 0 -3.962272 -0.887625 0.467558 17 6 0 -3.505741 -0.250981 -1.770247 18 6 0 2.648433 -0.970094 1.060236 19 6 0 -5.297762 -1.109800 0.177562 20 6 0 -4.837589 -0.460815 -2.112653 21 6 0 -3.129629 2.640724 1.372369 22 6 0 2.400713 -1.306964 2.367870 23 6 0 -5.712834 -0.887131 -1.126573 24 6 0 3.943315 -0.567492 0.493731 25 6 0 -2.678045 3.740845 -0.344504 26 6 0 5.121876 -0.592186 1.253831 27 6 0 4.010143 -0.145554 -0.841791 28 6 0 6.330820 -0.203656 0.702324 29 6 0 5.214317 0.244621 -1.404743 30 6 0 6.383946 0.218556 -0.633787 31 6 0 7.629336 0.619731 -1.207263 32 1 0 -1.530005 -2.010460 1.028547 33 1 0 -0.367214 1.031174 1.170261 34 1 0 -1.840316 0.404084 1.947702 35 1 0 -0.145409 -2.104235 -1.697331 36 1 0 -1.793422 -2.677830 -1.364723 37 1 0 -0.405328 -3.484086 -0.612467 38 1 0 -1.056708 1.232903 -1.319141 39 1 0 -2.797722 0.074435 -2.524080 40 1 0 -5.986097 -1.444424 0.944387 41 1 0 -5.196006 -0.299711 -3.123035 42 1 0 -3.543966 2.261823 2.296372 43 1 0 3.083539 -1.339332 3.204847 44 1 0 -2.698146 4.503508 -1.110926 45 1 0 5.101909 -0.923623 2.286752 46 1 0 3.099329 -0.127629 -1.429643 47 1 0 7.236891 -0.227358 1.298245 48 1 0 5.255682 0.571000 -2.438513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601775 4.267223 6.291716 0.000000 5 N 5.064541 3.604549 6.180818 2.932604 0.000000 6 N 2.560083 5.329910 8.709045 3.119501 4.804405 7 N 5.922102 4.727463 6.523659 2.775371 1.349415 8 N 7.145115 4.948470 6.340055 4.780375 2.188069 9 N 9.346513 12.841554 15.776960 9.537485 11.084819 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404914 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906058 14 C 3.915725 4.091203 6.377397 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300357 16 C 5.223598 1.350839 3.588784 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251816 9.965665 4.387434 5.650153 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650504 21 C 5.946310 3.793658 6.066204 4.199687 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860859 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630061 11.123665 5.183634 6.606404 25 C 7.063506 5.353427 6.575901 4.015154 2.087647 26 C 4.700494 8.715645 12.425766 6.547291 7.726247 27 C 4.971127 8.060536 11.066329 4.908054 6.696203 28 C 6.074675 9.991018 13.529659 7.470364 8.746831 29 C 6.288427 9.423017 12.287118 6.078156 7.848213 30 C 6.761768 10.313802 13.471495 7.272876 8.805556 31 C 8.186360 11.703986 14.730737 8.498299 10.043488 32 H 2.768738 2.335917 6.067359 3.302529 4.099691 33 H 3.269608 3.890121 7.435274 2.588982 2.072530 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379220 4.948879 6.933139 2.526418 5.187012 36 H 4.785419 3.902693 5.441940 3.101062 5.164689 37 H 3.825401 4.598870 7.061579 3.844151 5.932442 38 H 5.198061 4.597157 6.383426 0.976490 2.440185 39 H 6.457647 4.490856 4.495906 2.322616 3.852158 40 H 6.933468 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417576 6.092144 4.873803 2.130833 43 H 2.446576 6.811832 11.101193 6.171678 6.683349 44 H 7.998428 6.355018 7.067233 4.609480 3.128838 45 H 4.431604 8.685999 12.661352 7.040509 7.963658 46 H 4.900508 7.444337 10.145083 3.985744 6.049863 47 H 6.774614 10.846681 14.521961 8.507359 9.648196 48 H 7.112148 9.903593 12.408741 6.237589 8.161493 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956615 2.253001 0.000000 9 N 7.607158 10.693242 12.691186 0.000000 10 C 3.226060 2.969899 4.486494 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577093 2.425098 3.605136 10.424060 1.545775 13 C 4.665946 3.410360 4.382626 11.816236 1.533408 14 C 3.019359 5.376069 7.007817 10.088351 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293471 4.650958 12.916637 2.574844 17 C 5.491902 3.694709 4.702145 12.207956 2.546485 18 C 1.376248 5.983500 7.751186 6.861506 4.433050 19 C 6.846423 5.213523 5.193970 14.212601 3.864356 20 C 6.826895 4.719136 5.237669 13.560919 3.841580 21 C 6.050138 2.196917 1.323096 12.277698 3.593240 22 C 2.313746 6.462278 7.934659 7.770163 4.805991 23 C 7.388677 5.366277 5.446553 14.482743 4.329511 24 C 2.452232 6.701654 8.602770 5.392138 5.542893 25 C 6.395502 1.322853 1.352428 11.736291 4.116248 26 C 3.741239 7.872382 9.663663 4.830544 6.827975 27 C 2.827721 6.519361 8.600119 4.831875 5.607103 28 C 4.875229 8.733919 10.593193 3.508965 7.927533 29 C 4.212374 7.531752 9.628909 3.510029 6.899309 30 C 5.068370 8.585690 10.581475 2.591095 7.963281 31 C 6.462915 9.718743 11.720764 1.162525 9.281021 32 H 3.327819 4.960438 6.080938 10.933113 2.142562 33 H 2.960801 2.729209 4.163567 9.448663 2.159093 34 H 4.056035 3.300536 3.916810 11.104323 2.193421 35 H 2.787443 5.284394 7.157590 9.302813 2.826535 36 H 4.057029 5.498805 6.957191 11.052076 2.764090 37 H 3.253386 6.381019 7.967712 10.130461 3.498705 38 H 3.781095 1.923718 4.052787 9.710375 1.932044 39 H 5.263832 3.546747 4.945095 11.505358 2.707553 40 H 7.578887 6.048418 5.746322 15.052524 4.727223 41 H 7.568759 5.297086 5.826755 13.970371 4.711690 42 H 6.400978 3.226019 2.151955 12.884535 4.001871 43 H 3.357589 7.319369 8.675441 7.741406 5.824768 44 H 7.099271 2.102361 2.149127 11.899183 4.950427 45 H 4.104652 8.274972 9.908346 5.631970 7.117381 46 H 2.446313 5.786399 7.947040 5.651978 4.828394 47 H 5.842014 9.678444 11.461727 3.490787 8.905487 48 H 4.841934 7.678489 9.835834 3.492843 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637309 1.396232 3.625458 4.913842 18 C 3.671717 4.443014 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894420 2.531226 3.605674 6.109153 5.428920 22 C 3.911198 4.571847 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524523 24 C 4.936744 5.565988 7.039515 5.325347 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166257 6.698367 8.332599 6.601832 4.727232 27 C 5.216367 5.823920 7.054966 5.366510 4.118809 28 C 7.357300 7.827921 9.436245 7.675454 5.974249 29 C 6.578292 7.091331 8.324566 6.637824 5.503836 30 C 7.539264 8.004409 9.437791 7.695822 6.303773 31 C 8.913465 9.327045 10.736866 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539695 1.090966 2.741550 36 H 2.170734 4.235520 2.694637 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219491 2.408451 2.729442 3.778564 3.744707 39 H 3.756995 3.870882 2.129759 3.637643 4.940329 40 H 5.146738 5.084341 3.426256 5.615289 6.464018 41 H 5.625598 5.710283 3.426299 5.386969 7.024529 42 H 5.083812 2.871087 3.914106 6.384889 5.612512 43 H 4.945661 5.448419 7.188406 5.796429 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352991 6.869344 8.599102 6.911033 4.857621 46 H 4.562617 5.229562 6.210458 4.602943 3.710315 47 H 8.297156 8.727886 10.419684 8.651817 6.871308 48 H 7.041763 7.527670 8.575429 6.965457 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391076 8.146602 2.424464 0.000000 21 C 3.736472 4.287127 6.820663 4.493862 4.968103 22 C 6.653917 7.288712 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791933 1.469604 9.262374 9.160180 25 C 4.871490 4.318855 7.248283 5.537530 5.044198 26 C 9.122897 9.148620 2.509624 10.487857 10.513868 27 C 8.113228 7.573748 2.480287 9.413073 8.944096 28 C 10.318463 10.142672 3.778294 11.675633 11.520573 29 C 9.433837 8.741775 3.759709 10.716434 10.101465 30 C 10.463308 9.965837 4.270440 11.784953 11.338934 31 C 11.808578 11.183248 5.698990 13.115597 12.546375 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487857 3.620954 5.466216 5.743501 34 H 2.891718 4.126245 4.777533 4.168834 5.120369 35 H 4.553606 3.838189 4.086075 5.572330 4.988975 36 H 3.356486 2.997680 5.341055 4.137361 3.839467 37 H 4.534305 4.626660 4.294595 5.495206 5.570967 38 H 4.016371 2.898822 4.923688 5.070988 4.218223 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410579 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665864 4.780485 7.093598 4.351207 5.340947 43 H 7.572334 8.327946 2.219236 8.914222 9.580807 44 H 5.757946 4.867451 7.953626 6.318816 5.497743 45 H 9.245006 9.539566 2.743363 10.613034 10.879456 46 H 7.351406 6.614997 2.666937 8.605749 7.973217 47 H 11.249322 11.172303 4.654272 12.615552 12.549175 48 H 9.774636 8.825235 4.627522 11.002006 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036211 8.844040 0.000000 24 C 7.816086 2.537486 9.796365 0.000000 25 C 2.088503 7.657097 5.589252 7.943979 0.000000 26 C 8.863019 3.026006 11.097038 1.402629 9.064689 27 C 7.977606 3.773732 9.755373 1.402182 7.751339 28 C 9.901493 4.408749 12.200885 2.424060 9.890126 29 C 9.114555 4.955440 10.989125 2.424702 8.696957 30 C 10.019964 5.215677 12.157198 2.801044 9.726761 31 C 11.246966 6.620591 13.427235 4.229613 10.804064 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203504 3.816095 6.126254 4.646944 3.869983 34 H 2.644976 4.592445 5.110264 6.042216 4.134002 35 H 6.390874 4.862534 5.727418 4.886716 6.512246 36 H 6.128960 5.779472 4.315681 6.388860 6.559177 37 H 6.991044 4.636392 5.931113 5.351718 7.578699 38 H 3.677389 5.656743 5.119681 5.614994 3.141405 39 H 4.677427 7.270706 3.372761 7.413557 4.267018 40 H 5.003100 8.507866 2.161972 9.978242 6.284224 41 H 5.755409 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934016 5.131905 8.204506 3.148261 43 H 7.602782 1.080661 9.815389 2.947049 8.461793 44 H 3.134150 8.477144 6.176373 8.508758 1.081417 45 H 9.016589 2.729466 11.340669 2.164276 9.445022 46 H 7.369870 4.037326 8.850023 2.145964 7.037093 47 H 10.756214 5.069345 13.191300 3.407429 10.805147 48 H 9.440341 5.897365 11.142517 3.408303 8.796409 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805128 6.137530 8.072393 7.516127 8.388234 33 H 5.724718 4.959264 6.826964 6.197000 7.035133 34 H 7.067257 6.504709 8.287809 7.812308 8.621889 35 H 6.224142 4.673007 7.163246 5.859130 7.011345 36 H 7.682974 6.353523 8.740569 7.592808 8.705898 37 H 6.511231 5.540285 7.606943 6.790535 7.733320 38 H 6.937293 5.272665 7.792663 6.348999 7.540686 39 H 8.799831 7.016090 9.685933 8.091640 9.375340 40 H 11.144915 10.237300 12.381621 11.568084 12.580703 41 H 11.211654 9.485833 12.145383 10.565210 11.855810 42 H 9.183087 8.526905 10.301989 9.719819 10.551029 43 H 2.918819 4.319603 4.254082 5.319534 5.296679 44 H 9.628651 8.166233 10.342509 8.990635 10.053500 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352647 3.259401 0.000000 34 H 9.983717 2.602145 1.779798 0.000000 35 H 8.252685 3.058808 4.254770 4.738210 0.000000 36 H 9.984341 2.498502 4.713483 4.524660 1.776397 37 H 9.041621 2.475763 4.854600 4.871501 1.774394 38 H 8.708379 4.031755 2.590988 3.460237 3.479940 39 H 10.524014 4.309879 4.524475 4.584990 3.530564 40 H 13.938089 4.492687 6.144220 4.648777 6.444196 41 H 13.000190 5.796711 6.597035 6.121140 5.549547 42 H 11.824322 4.890381 3.588088 2.544640 6.823659 43 H 6.630906 5.145044 4.654733 5.372547 5.919673 44 H 11.034033 6.955118 4.763839 5.186170 7.107925 45 H 4.580171 6.837146 5.914312 7.076174 6.693362 46 H 4.596625 5.569424 4.485449 6.007434 3.808799 47 H 2.673788 8.950455 7.708612 9.122291 8.185016 48 H 2.674431 8.045495 6.697162 8.343856 6.072728 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813904 0.000000 39 H 3.150824 4.694772 2.413515 0.000000 40 H 4.942853 6.142394 6.049009 4.950044 0.000000 41 H 4.508291 6.276448 4.768304 2.500100 4.298667 42 H 6.392824 7.164347 4.507445 5.345868 4.639842 43 H 6.815959 5.598575 6.650151 8.331181 9.347674 44 H 7.242552 8.325091 3.665314 4.650119 7.100199 45 H 7.997256 6.729866 7.455309 9.302923 11.181102 46 H 5.517858 4.920995 4.374461 6.001152 9.482349 47 H 9.728451 8.524119 8.818552 10.742192 13.283594 48 H 7.835675 7.198972 6.444950 8.069152 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472525 7.597202 0.000000 44 H 5.775708 4.165362 9.283995 0.000000 45 H 11.649125 9.214028 2.255998 10.091522 0.000000 46 H 8.468162 7.982860 4.790300 7.426960 4.295989 47 H 13.195828 11.109418 4.703398 11.264553 2.453585 48 H 10.510209 10.134685 6.341536 8.971649 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335069985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000680 -0.000002554 -0.000001737 2 9 0.000000326 -0.000001964 -0.000000557 3 9 -0.000000456 0.000001252 0.000000313 4 8 -0.000000333 0.000001320 0.000000619 5 7 -0.000000038 -0.000000768 0.000002819 6 7 -0.000000059 -0.000000165 -0.000001197 7 7 -0.000000291 0.000000405 0.000003486 8 7 0.000000266 -0.000001014 0.000004878 9 7 -0.000000344 0.000002038 -0.000000722 10 6 -0.000000108 0.000000104 0.000000164 11 6 0.000000231 -0.000000368 -0.000001508 12 6 0.000000216 -0.000001221 0.000001188 13 6 -0.000000155 0.000000323 0.000000508 14 6 -0.000000164 0.000001060 -0.000002331 15 6 0.000000241 -0.000001056 -0.000001729 16 6 0.000000513 -0.000000621 0.000000161 17 6 -0.000000344 0.000001779 0.000000503 18 6 0.000000595 -0.000001020 -0.000001309 19 6 -0.000000119 -0.000000404 -0.000000112 20 6 -0.000000308 0.000002115 0.000000460 21 6 0.000000142 -0.000001682 0.000003509 22 6 0.000000469 -0.000002544 -0.000002001 23 6 -0.000000109 0.000000924 0.000000621 24 6 0.000000126 -0.000000453 -0.000001329 25 6 -0.000000193 0.000000342 0.000004367 26 6 0.000000076 -0.000001178 -0.000001745 27 6 -0.000000138 0.000000949 -0.000000603 28 6 0.000000089 -0.000000527 -0.000001666 29 6 -0.000000160 0.000001696 -0.000000723 30 6 -0.000000043 0.000000867 -0.000001004 31 6 -0.000000462 0.000001523 -0.000000797 32 1 0.000000232 -0.000001220 -0.000001715 33 1 0.000000269 -0.000001264 0.000001278 34 1 0.000000397 -0.000002192 0.000000926 35 1 -0.000000286 0.000001772 -0.000002129 36 1 -0.000000231 0.000001336 -0.000002416 37 1 0.000000036 0.000000596 -0.000003561 38 1 -0.000000287 0.000001270 0.000001720 39 1 -0.000000562 0.000002584 0.000000718 40 1 0.000000291 -0.000001228 -0.000000163 41 1 -0.000000634 0.000003134 0.000000884 42 1 0.000000415 -0.000002637 0.000003235 43 1 0.000000667 -0.000003343 -0.000002021 44 1 -0.000000413 0.000001110 0.000005473 45 1 0.000000530 -0.000002292 -0.000001988 46 1 -0.000000338 0.000001636 -0.000000746 47 1 0.000000293 -0.000001181 -0.000001665 48 1 -0.000000525 0.000002757 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000065 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.50D-11 DEPred=-1.25D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.76595752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44103 0.55897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 -0.00000 0.00000 -0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.348525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570920 2 9 0 -3.564821 -1.109986 1.739310 3 9 0 -6.999550 -1.094726 -1.432820 4 8 0 -0.861947 0.278068 -1.256849 5 7 0 -2.124837 2.034347 0.723239 6 7 0 1.547884 -1.024378 0.235681 7 7 0 -1.821426 2.733848 -0.390116 8 7 0 -3.503563 3.733391 0.726727 9 7 0 8.642976 0.946344 -1.673448 10 6 0 -1.552120 -0.212992 -0.137300 11 6 0 -0.886019 -1.565476 0.263592 12 6 0 -1.425660 0.802113 1.021574 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803083 -2.517105 -0.931034 15 6 0 0.477278 -1.386076 0.874176 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505739 -0.250983 -1.770247 18 6 0 2.648436 -0.970086 1.060239 19 6 0 -5.297761 -1.109810 0.177557 20 6 0 -4.837585 -0.460821 -2.112656 21 6 0 -3.129646 2.640723 1.372363 22 6 0 2.400714 -1.306942 2.367876 23 6 0 -5.712830 -0.887141 -1.126578 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678055 3.740846 -0.344507 26 6 0 5.121885 -0.592217 1.253821 27 6 0 4.010141 -0.145529 -0.841783 28 6 0 6.330830 -0.203692 0.702312 29 6 0 5.214316 0.244641 -1.404737 30 6 0 6.383951 0.218545 -0.633791 31 6 0 7.629342 0.619714 -1.207270 32 1 0 -1.530001 -2.010455 1.028553 33 1 0 -0.367223 1.031182 1.170267 34 1 0 -1.840324 0.404089 1.947705 35 1 0 -0.145410 -2.104226 -1.697327 36 1 0 -1.793418 -2.677833 -1.364713 37 1 0 -0.405315 -3.484078 -0.612462 38 1 0 -1.056708 1.232909 -1.319134 39 1 0 -2.797719 0.074437 -2.524079 40 1 0 -5.986096 -1.444436 0.944381 41 1 0 -5.196000 -0.299717 -3.123039 42 1 0 -3.543988 2.261819 2.296363 43 1 0 3.083539 -1.339300 3.204854 44 1 0 -2.698154 4.503510 -1.110929 45 1 0 5.101921 -0.923677 2.286734 46 1 0 3.099323 -0.127581 -1.429629 47 1 0 7.236905 -0.227420 1.298224 48 1 0 5.255678 0.571039 -2.438501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064531 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709045 3.119503 4.804414 7 N 5.922091 4.727467 6.523663 2.775370 1.349415 8 N 7.145106 4.948473 6.340053 4.780373 2.188069 9 N 9.346512 12.841562 15.776961 9.537490 11.084840 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793659 6.066200 4.199684 1.341154 22 C 1.711045 6.001791 10.141760 5.127948 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123665 5.183636 6.606417 25 C 7.063495 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715655 12.425769 6.547298 7.726276 27 C 4.971126 8.060538 11.066327 4.908051 6.696202 28 C 6.074675 9.991028 13.529662 7.470371 8.746861 29 C 6.288426 9.423019 12.287116 6.078155 7.848217 30 C 6.761767 10.313809 13.471496 7.272880 8.805575 31 C 8.186359 11.703994 14.730738 8.498304 10.043508 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269595 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933130 2.526415 5.187009 36 H 4.785423 3.902687 5.441937 3.101068 5.164690 37 H 3.825410 4.598871 7.061581 3.844150 5.932442 38 H 5.198050 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852154 40 H 6.933468 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850982 3.417575 6.092135 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171672 6.683344 44 H 7.998416 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040518 7.963696 46 H 4.900507 7.444334 10.145078 3.985733 6.049845 47 H 6.774614 10.846694 14.521965 8.507369 9.648234 48 H 7.112148 9.903593 12.408738 6.237586 8.161488 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607158 10.693261 12.691213 0.000000 10 C 3.226063 2.969901 4.486492 10.375153 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424077 1.545775 13 C 4.665948 3.410363 4.382624 11.816241 1.533407 14 C 3.019355 5.376069 7.007814 10.088344 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650958 12.916642 2.574844 17 C 5.491902 3.694710 4.702140 12.207958 2.546485 18 C 1.376248 5.983504 7.751194 6.861506 4.433053 19 C 6.846425 5.213527 5.193970 14.212605 3.864356 20 C 6.826895 4.719139 5.237664 13.560920 3.841579 21 C 6.050149 2.196917 1.323096 12.277725 3.593238 22 C 2.313746 6.462273 7.934659 7.770163 4.805989 23 C 7.388677 5.366281 5.446551 14.482745 4.329510 24 C 2.452232 6.701664 8.602785 5.392138 5.542897 25 C 6.395510 1.322852 1.352428 11.736314 4.116249 26 C 3.741237 7.872408 9.663698 4.830544 6.827984 27 C 2.827722 6.519355 8.600117 4.831875 5.607102 28 C 4.875227 8.733946 10.593230 3.508965 7.927543 29 C 4.212375 7.531752 9.628912 3.510029 6.899310 30 C 5.068370 8.585705 10.581497 2.591095 7.963287 31 C 6.462915 9.718761 11.720789 1.162525 9.281027 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960814 2.729207 4.163567 9.448683 2.159093 34 H 4.056045 3.300537 3.916810 11.104341 2.193421 35 H 2.787442 5.284391 7.157584 9.302810 2.826532 36 H 4.057027 5.498810 6.957191 11.052072 2.764092 37 H 3.253375 6.381019 7.967711 10.130444 3.498705 38 H 3.781097 1.923717 4.052784 9.710383 1.932044 39 H 5.263832 3.546747 4.945089 11.505359 2.707553 40 H 7.578889 6.048423 5.746323 15.052528 4.727222 41 H 7.568758 5.297088 5.826749 13.970370 4.711690 42 H 6.400989 3.226019 2.151955 12.884563 4.001868 43 H 3.357589 7.319360 8.675438 7.741404 5.824765 44 H 7.099278 2.102362 2.149127 11.899206 4.950428 45 H 4.104649 8.275008 9.908393 5.631970 7.117392 46 H 2.446316 5.786375 7.947017 5.651978 4.828388 47 H 5.842012 9.678479 11.461775 3.490787 8.905498 48 H 4.841936 7.678478 9.835825 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698390 8.332605 6.601820 4.727231 27 C 5.216368 5.823921 7.054965 5.366513 4.118810 28 C 7.357299 7.827944 9.436251 7.675442 5.974248 29 C 6.578293 7.091336 8.324565 6.637826 5.503836 30 C 7.539263 8.004424 9.437795 7.695816 6.303773 31 C 8.913465 9.327061 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352987 6.869373 8.599110 6.911014 4.857618 46 H 4.562619 5.229550 6.210452 4.602955 3.710316 47 H 8.297154 8.727915 10.419693 8.651801 6.871307 48 H 7.041765 7.527668 8.575426 6.965463 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820674 4.493860 4.968097 22 C 6.653919 7.288710 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791933 1.469603 9.262376 9.160180 25 C 4.871493 4.318853 7.248289 5.537534 5.044198 26 C 9.122904 9.148623 2.509623 10.487862 10.513870 27 C 8.113227 7.573745 2.480287 9.413073 8.944092 28 C 10.318470 10.142675 3.778293 11.675639 11.520575 29 C 9.433838 8.741773 3.759709 10.716434 10.101463 30 C 10.463313 9.965839 4.270439 11.784956 11.338935 31 C 11.808583 11.183249 5.698990 13.115600 12.546375 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743500 34 H 2.891718 4.126244 4.777543 4.168834 5.120368 35 H 4.553599 3.838182 4.086076 5.572322 4.988966 36 H 3.356481 2.997683 5.341054 4.137356 3.839468 37 H 4.534306 4.626662 4.294587 5.495207 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780476 7.093611 4.351200 5.340937 43 H 7.572335 8.327943 2.219235 8.914223 9.580806 44 H 5.757950 4.867452 7.953631 6.318822 5.497745 45 H 9.245015 9.539571 2.743362 10.613042 10.879460 46 H 7.351402 6.614990 2.666938 8.605745 7.973210 47 H 11.249331 11.172308 4.654271 12.615560 12.549179 48 H 9.774635 8.825231 4.627522 11.002004 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816102 2.537485 9.796366 0.000000 25 C 2.088504 7.657094 5.589255 7.943991 0.000000 26 C 8.863053 3.026007 11.097041 1.402629 9.064720 27 C 7.977607 3.773731 9.755371 1.402182 7.751333 28 C 9.901529 4.408750 12.200889 2.424060 9.890158 29 C 9.114560 4.955439 10.989124 2.424701 8.696957 30 C 10.019986 5.215677 12.157199 2.801044 9.726779 31 C 11.246991 6.620590 13.427236 4.229613 10.804085 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646958 3.869982 34 H 2.644976 4.592448 5.110263 6.042229 4.134003 35 H 6.390869 4.862539 5.727409 4.886715 6.512241 36 H 6.128958 5.779473 4.315678 6.388857 6.559180 37 H 6.991043 4.636392 5.931114 5.351705 7.578699 38 H 3.677386 5.656735 5.119684 5.614996 3.141403 39 H 4.677420 7.270704 3.372761 7.413557 4.267015 40 H 5.003098 8.507868 2.161972 9.978245 6.284228 41 H 5.755401 9.427339 2.144303 9.832592 5.512390 42 H 1.081213 6.934022 5.131896 8.204525 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461785 44 H 3.134150 8.477139 6.176377 8.508768 1.081417 45 H 9.016636 2.729468 11.340674 2.164275 9.445064 46 H 7.369852 4.037324 8.850018 2.145964 7.037067 47 H 10.756260 5.069346 13.191306 3.407429 10.805190 48 H 9.440336 5.897363 11.142513 3.408302 8.796397 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724746 4.959266 6.826992 6.197006 7.035151 34 H 7.067281 6.504711 8.287832 7.812314 8.621905 35 H 6.224133 4.673013 7.163238 5.859134 7.011342 36 H 7.682963 6.353528 8.740559 7.592812 8.705895 37 H 6.511206 5.540284 7.606918 6.790530 7.733304 38 H 6.937304 5.272658 7.792675 6.348996 7.540692 39 H 8.799834 7.016086 9.685936 8.091638 9.375340 40 H 11.144921 10.237299 12.381627 11.568084 12.580707 41 H 11.211655 9.485829 12.145384 10.565206 11.855809 42 H 9.183124 8.526908 10.302028 9.719827 10.551054 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628680 8.166225 10.342541 8.990633 10.053517 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352666 3.259401 0.000000 34 H 9.983733 2.602146 1.779798 0.000000 35 H 8.252682 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524660 1.776397 37 H 9.041604 2.475765 4.854601 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460235 3.479937 39 H 10.524015 4.309881 4.524474 4.584989 3.530557 40 H 13.938093 4.492687 6.144220 4.648776 6.444188 41 H 13.000189 5.796713 6.597034 6.121139 5.549538 42 H 11.824349 4.890380 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654727 5.372547 5.919679 44 H 11.034053 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914348 7.076205 6.693349 46 H 4.596625 5.569427 4.485436 6.007426 3.808816 47 H 2.673788 8.950452 7.708646 9.122320 8.185005 48 H 2.674431 8.045497 6.697160 8.343855 6.072737 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694774 2.413518 0.000000 40 H 4.942846 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345860 4.639836 43 H 6.815961 5.598578 6.650140 8.331177 9.347677 44 H 7.242557 8.325091 3.665314 4.650118 7.100206 45 H 7.997239 6.729832 7.455324 9.302927 11.181110 46 H 5.517872 4.921008 4.374441 6.001144 9.482345 47 H 9.728438 8.524088 8.818568 10.742197 13.283602 48 H 7.835684 7.198974 6.444942 8.069147 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597205 0.000000 44 H 5.775709 4.165362 9.283985 0.000000 45 H 11.649127 9.214077 2.256004 10.091563 0.000000 46 H 8.468156 7.982846 4.790297 7.426932 4.295989 47 H 13.195830 11.109466 4.703399 11.264596 2.453585 48 H 10.510204 10.134683 6.341533 8.971634 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333844689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2448 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2408 901. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000570 -0.000002772 -0.000001908 2 9 0.000000405 -0.000002000 -0.000000337 3 9 -0.000000250 0.000001270 0.000000404 4 8 -0.000000252 0.000001285 0.000000562 5 7 0.000000094 -0.000000866 0.000002682 6 7 -0.000000055 -0.000000247 -0.000001300 7 7 -0.000000172 0.000000350 0.000003348 8 7 0.000000028 -0.000000930 0.000004815 9 7 -0.000000355 0.000002073 -0.000000730 10 6 0.000000007 0.000000064 0.000000183 11 6 0.000000160 -0.000000353 -0.000001339 12 6 0.000000199 -0.000001176 0.000001265 13 6 -0.000000070 0.000000393 0.000000229 14 6 -0.000000099 0.000000943 -0.000002432 15 6 0.000000323 -0.000000890 -0.000001531 16 6 0.000000097 -0.000000673 0.000000033 17 6 -0.000000417 0.000001743 0.000000508 18 6 0.000000185 -0.000001073 -0.000001562 19 6 0.000000063 -0.000000390 0.000000008 20 6 -0.000000434 0.000002059 0.000000652 21 6 0.000000161 -0.000001542 0.000003596 22 6 0.000000541 -0.000002476 -0.000001722 23 6 -0.000000173 0.000001004 0.000000314 24 6 0.000000135 -0.000000403 -0.000001350 25 6 -0.000000185 0.000000220 0.000004681 26 6 0.000000426 -0.000001171 -0.000001564 27 6 -0.000000126 0.000001056 -0.000001050 28 6 0.000000185 -0.000000479 -0.000001651 29 6 -0.000000107 0.000001646 -0.000000632 30 6 -0.000000046 0.000000914 -0.000001087 31 6 -0.000000611 0.000001411 -0.000000689 32 1 0.000000282 -0.000001165 -0.000001731 33 1 0.000000212 -0.000001285 0.000001268 34 1 0.000000389 -0.000002164 0.000000918 35 1 -0.000000289 0.000001780 -0.000002117 36 1 -0.000000196 0.000001375 -0.000002386 37 1 -0.000000017 0.000000627 -0.000003540 38 1 -0.000000329 0.000001365 0.000001620 39 1 -0.000000523 0.000002573 0.000000767 40 1 0.000000250 -0.000001232 -0.000000184 41 1 -0.000000640 0.000003129 0.000000877 42 1 0.000000411 -0.000002591 0.000003256 43 1 0.000000753 -0.000003341 -0.000001954 44 1 -0.000000386 0.000001064 0.000005469 45 1 0.000000494 -0.000002281 -0.000001941 46 1 -0.000000311 0.000001585 -0.000000689 47 1 0.000000234 -0.000001153 -0.000001662 48 1 -0.000000561 0.000002727 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 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 0.000000038 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= 1.36D-12 DEPred=-1.35D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.66997284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 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-0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000030 0.000004 NO Predicted change in Energy=-9.907210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704318 2.570905 2 9 0 -3.564816 -1.109984 1.739310 3 9 0 -6.999557 -1.094705 -1.432806 4 8 0 -0.861948 0.278063 -1.256857 5 7 0 -2.124824 2.034343 0.723241 6 7 0 1.547881 -1.024382 0.235675 7 7 0 -1.821418 2.733843 -0.390116 8 7 0 -3.503542 3.733393 0.726742 9 7 0 8.642968 0.946371 -1.673435 10 6 0 -1.552118 -0.212997 -0.137306 11 6 0 -0.886022 -1.565484 0.263582 12 6 0 -1.425650 0.802106 1.021570 13 6 0 -3.028448 -0.454666 -0.474035 14 6 0 -0.803089 -2.517109 -0.931048 15 6 0 0.477276 -1.386091 0.874167 16 6 0 -3.962272 -0.887624 0.467559 17 6 0 -3.505743 -0.250978 -1.770247 18 6 0 2.648432 -0.970097 1.060234 19 6 0 -5.297762 -1.109797 0.177564 20 6 0 -4.837592 -0.460810 -2.112651 21 6 0 -3.129624 2.640723 1.372374 22 6 0 2.400712 -1.306973 2.367866 23 6 0 -5.712836 -0.887126 -1.126570 24 6 0 3.943314 -0.567492 0.493731 25 6 0 -2.678042 3.740846 -0.344498 26 6 0 5.121871 -0.592163 1.253839 27 6 0 4.010147 -0.145577 -0.841797 28 6 0 6.330815 -0.203631 0.702333 29 6 0 5.214321 0.244600 -1.404748 30 6 0 6.383945 0.218558 -0.633785 31 6 0 7.629335 0.619735 -1.207260 32 1 0 -1.530006 -2.010463 1.028541 33 1 0 -0.367211 1.031170 1.170259 34 1 0 -1.840312 0.404080 1.947701 35 1 0 -0.145410 -2.104233 -1.697337 36 1 0 -1.793423 -2.677828 -1.364730 37 1 0 -0.405330 -3.484086 -0.612476 38 1 0 -1.056709 1.232904 -1.319142 39 1 0 -2.797724 0.074438 -2.524081 40 1 0 -5.986097 -1.444421 0.944390 41 1 0 -5.196010 -0.299705 -3.123032 42 1 0 -3.543959 2.261822 2.296377 43 1 0 3.083538 -1.339347 3.204843 44 1 0 -2.698144 4.503509 -1.110920 45 1 0 5.101900 -0.923580 2.286766 46 1 0 3.099337 -0.127669 -1.429656 47 1 0 7.236882 -0.227314 1.298260 48 1 0 5.255690 0.570961 -2.438524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601777 4.267222 6.291716 0.000000 5 N 5.064543 3.604548 6.180817 2.932604 0.000000 6 N 2.560083 5.329908 8.709045 3.119502 4.804402 7 N 5.922105 4.727462 6.523657 2.775370 1.349415 8 N 7.145117 4.948469 6.340055 4.780376 2.188069 9 N 9.346512 12.841551 15.776961 9.537485 11.084814 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662125 2.957579 6.378895 2.404914 1.447844 13 C 5.010135 2.369816 4.135045 2.417317 2.906058 14 C 3.915724 4.091204 6.377399 2.814712 5.019898 15 C 1.747557 4.142851 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588784 3.734226 3.461138 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251813 9.965665 4.387435 5.650151 19 C 6.530188 2.332842 2.342995 4.864172 4.500102 20 C 7.395311 4.108405 2.353318 4.133287 4.650504 21 C 5.946311 3.793657 6.066205 4.199688 1.341154 22 C 1.711045 6.001785 10.141757 5.127954 5.860859 23 C 7.489514 3.588443 1.338851 4.990566 4.983032 24 C 3.976364 7.630058 11.123666 5.183635 6.606400 25 C 7.063508 5.353426 6.575900 4.015154 2.087647 26 C 4.700494 8.715638 12.425765 6.547288 7.726231 27 C 4.971128 8.060538 11.066333 4.908061 6.696213 28 C 6.074675 9.991012 13.529658 7.470361 8.746816 29 C 6.288427 9.423018 12.287122 6.078161 7.848221 30 C 6.761768 10.313799 13.471497 7.272876 8.805552 31 C 8.186359 11.703983 14.730738 8.498299 10.043483 32 H 2.768738 2.335917 6.067358 3.302529 4.099692 33 H 3.269611 3.890120 7.435274 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379219 4.948880 6.933143 2.526417 5.187012 36 H 4.785418 3.902696 5.441943 3.101060 5.164689 37 H 3.825399 4.598871 7.061581 3.844151 5.932442 38 H 5.198064 4.597157 6.383426 0.976490 2.440185 39 H 6.457648 4.490856 4.495906 2.322616 3.852158 40 H 6.933465 2.570281 2.607770 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417577 6.092145 4.873803 2.130833 43 H 2.446576 6.811828 11.101191 6.171681 6.683350 44 H 7.998431 6.355017 7.067232 4.609481 3.128838 45 H 4.431604 8.685990 12.661349 7.040504 7.963633 46 H 4.900509 7.444342 10.145089 3.985757 6.049886 47 H 6.774614 10.846673 14.521959 8.507354 9.648174 48 H 7.112149 9.903596 12.408747 6.237598 8.161509 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.956612 2.253001 0.000000 9 N 7.607157 10.693239 12.691180 0.000000 10 C 3.226059 2.969899 4.486494 10.375144 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577090 2.425098 3.605136 10.424055 1.545775 13 C 4.665946 3.410360 4.382627 11.816236 1.533408 14 C 3.019360 5.376068 7.007817 10.088351 2.549511 15 C 1.297960 4.884287 6.486737 8.866182 2.552972 16 C 5.516725 4.293470 4.650958 12.916635 2.574844 17 C 5.491902 3.694708 4.702146 12.207957 2.546485 18 C 1.376248 5.983499 7.751182 6.861506 4.433050 19 C 6.846423 5.213521 5.193970 14.212600 3.864356 20 C 6.826896 4.719135 5.237670 13.560921 3.841580 21 C 6.050135 2.196917 1.323096 12.277692 3.593240 22 C 2.313746 6.462279 7.934658 7.770163 4.805991 23 C 7.388677 5.366275 5.446553 14.482744 4.329510 24 C 2.452232 6.701652 8.602766 5.392137 5.542892 25 C 6.395500 1.322853 1.352428 11.736287 4.116249 26 C 3.741240 7.872367 9.663643 4.830544 6.827970 27 C 2.827720 6.519373 8.600131 4.831874 5.607107 28 C 4.875229 8.733906 10.593174 3.508965 7.927529 29 C 4.212374 7.531762 9.628919 3.510028 6.899312 30 C 5.068370 8.585687 10.581470 2.591095 7.963280 31 C 6.462914 9.718740 11.720758 1.162525 9.281019 32 H 3.327819 4.960439 6.080938 10.933112 2.142562 33 H 2.960797 2.729210 4.163567 9.448657 2.159093 34 H 4.056031 3.300536 3.916810 11.104318 2.193421 35 H 2.787444 5.284394 7.157590 9.302814 2.826535 36 H 4.057030 5.498804 6.957192 11.052076 2.764089 37 H 3.253389 6.381019 7.967712 10.130463 3.498705 38 H 3.781095 1.923718 4.052787 9.710374 1.932044 39 H 5.263833 3.546747 4.945097 11.505360 2.707553 40 H 7.578887 6.048417 5.746321 15.052523 4.727223 41 H 7.568761 5.297086 5.826757 13.970375 4.711690 42 H 6.400974 3.226019 2.151955 12.884527 4.001871 43 H 3.357589 7.319372 8.675442 7.741406 5.824769 44 H 7.099270 2.102361 2.149127 11.899180 4.950427 45 H 4.104654 8.274949 9.908314 5.631969 7.117374 46 H 2.446311 5.786426 7.947066 5.651977 4.828404 47 H 5.842015 9.678423 11.461698 3.490786 8.905480 48 H 4.841933 7.678509 9.835854 3.492842 7.228862 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819916 4.485909 17 C 3.567537 3.637309 1.396232 3.625458 4.913842 18 C 3.671718 4.443011 5.903103 4.274512 2.218466 19 C 4.436046 4.400111 2.450218 4.838557 5.823458 20 C 4.741486 4.802046 2.440923 4.679933 6.166445 21 C 4.894420 2.531226 3.605675 6.109154 5.428919 22 C 3.911198 4.571846 6.186971 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565984 7.039515 5.325349 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166258 6.698354 8.332595 6.601840 4.727233 27 C 5.216366 5.823927 7.054970 5.366505 4.118809 28 C 7.357301 7.827909 9.436242 7.675461 5.974249 29 C 6.578292 7.091336 8.324569 6.637820 5.503836 30 C 7.539264 8.004405 9.437791 7.695823 6.303773 31 C 8.913465 9.327040 10.736866 9.001214 7.714118 32 H 1.094479 2.814513 2.631267 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146778 2.577591 34 H 2.761541 1.089995 2.830886 4.230411 3.119038 35 H 2.164246 4.180703 3.539697 1.090966 2.741550 36 H 2.170734 4.235519 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718582 38 H 3.219491 2.408451 2.729442 3.778563 3.744709 39 H 3.756995 3.870882 2.129759 3.637643 4.940330 40 H 5.146738 5.084340 3.426256 5.615291 6.464017 41 H 5.625598 5.710283 3.426299 5.386969 7.024529 42 H 5.083813 2.871087 3.914108 6.384890 5.612511 43 H 4.945661 5.448419 7.188405 5.796429 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352993 6.869324 8.599096 6.911046 4.857623 46 H 4.562614 5.229578 6.210466 4.602929 3.710314 47 H 8.297158 8.727870 10.419679 8.651826 6.871309 48 H 7.041761 7.527680 8.575434 6.965448 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384555 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287128 6.820659 4.493862 4.968104 22 C 6.653915 7.288712 1.372863 8.006423 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912108 7.791934 1.469604 9.262373 9.160181 25 C 4.871490 4.318855 7.248282 5.537529 5.044198 26 C 9.122893 9.148619 2.509624 10.487853 10.513867 27 C 8.113230 7.573753 2.480287 9.413076 8.944100 28 C 10.318459 10.142671 3.778294 11.675630 11.520572 29 C 9.433839 8.741780 3.759710 10.716437 10.101470 30 C 10.463307 9.965839 4.270440 11.784952 11.338937 31 C 11.808577 11.183249 5.698989 13.115596 12.546377 32 H 2.737040 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620951 5.466216 5.743501 34 H 2.891718 4.126245 4.777529 4.168834 5.120369 35 H 4.553608 3.838191 4.086076 5.572333 4.988978 36 H 3.356489 2.997679 5.341056 4.137364 3.839468 37 H 4.534306 4.626660 4.294597 5.495208 5.570967 38 H 4.016370 2.898822 4.923689 5.070987 4.218222 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152501 3.865968 8.648323 1.083420 3.410579 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665865 4.780487 7.093593 4.351208 5.340949 43 H 7.572332 8.327946 2.219236 8.914219 9.580807 44 H 5.757945 4.867451 7.953626 6.318815 5.497742 45 H 9.244999 9.539563 2.743364 10.613029 10.879454 46 H 7.351413 6.615005 2.666937 8.605754 7.973224 47 H 11.249316 11.172300 4.654272 12.615547 12.549173 48 H 9.774641 8.825242 4.627522 11.002010 10.151113 21 22 23 24 25 21 C 0.000000 22 C 6.867309 0.000000 23 C 5.036211 8.844039 0.000000 24 C 7.816081 2.537486 9.796365 0.000000 25 C 2.088503 7.657098 5.589251 7.943976 0.000000 26 C 8.863000 3.026006 11.097036 1.402629 9.064672 27 C 7.977616 3.773733 9.755377 1.402183 7.751352 28 C 9.901475 4.408749 12.200884 2.424060 9.890109 29 C 9.114562 4.955441 10.989129 2.424702 8.696969 30 C 10.019958 5.215678 12.157199 2.801044 9.726757 31 C 11.246959 6.620591 13.427235 4.229613 10.804060 32 H 4.930571 4.211797 4.837608 5.685545 6.023352 33 H 3.203504 3.816095 6.126253 4.646939 3.869983 34 H 2.644976 4.592443 5.110264 6.042211 4.134002 35 H 6.390874 4.862534 5.727422 4.886718 6.512246 36 H 6.128961 5.779472 4.315684 6.388862 6.559176 37 H 6.991045 4.636393 5.931114 5.351721 7.578699 38 H 3.677389 5.656745 5.119680 5.614995 3.141405 39 H 4.677428 7.270708 3.372761 7.413559 4.267019 40 H 5.003100 8.507863 2.161972 9.978241 6.284222 41 H 5.755410 9.427341 2.144303 9.832596 5.512392 42 H 1.081213 6.934012 5.131906 8.204500 3.148261 43 H 7.602781 1.080661 9.815387 2.947050 8.461795 44 H 3.134150 8.477146 6.176371 8.508756 1.081417 45 H 9.016560 2.729465 11.340665 2.164276 9.444994 46 H 7.369893 4.037327 8.850029 2.145964 7.037122 47 H 10.756188 5.069345 13.191297 3.407429 10.805122 48 H 9.440358 5.897366 11.142522 3.408302 8.796432 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401100 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805130 6.137529 8.072395 7.516126 8.388234 33 H 5.724702 4.959271 6.826950 6.197004 7.035128 34 H 7.067243 6.504713 8.287796 7.812311 8.621884 35 H 6.224149 4.673001 7.163252 5.859125 7.011346 36 H 7.682981 6.353518 8.740575 7.592804 8.705900 37 H 6.511244 5.540277 7.606954 6.790529 7.733323 38 H 6.937286 5.272675 7.792657 6.349007 7.540686 39 H 8.799831 7.016096 9.685933 8.091646 9.375342 40 H 11.144911 10.237302 12.381618 11.568086 12.580702 41 H 11.211655 9.485838 12.145384 10.565215 11.855814 42 H 9.183067 8.526912 10.301971 9.719825 10.551022 43 H 2.918818 4.319605 4.254082 5.319536 5.296680 44 H 9.628634 8.166247 10.342493 8.990648 10.053497 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352641 3.259402 0.000000 34 H 9.983711 2.602146 1.779799 0.000000 35 H 8.252686 3.058808 4.254768 4.738209 0.000000 36 H 9.984342 2.498502 4.713482 4.524661 1.776397 37 H 9.041623 2.475763 4.854600 4.871501 1.774394 38 H 8.708378 4.031755 2.590988 3.460237 3.479940 39 H 10.524017 4.309877 4.524475 4.584990 3.530565 40 H 13.938088 4.492686 6.144220 4.648776 6.444199 41 H 13.000193 5.796710 6.597035 6.121140 5.549550 42 H 11.824315 4.890382 3.588088 2.544640 6.823659 43 H 6.630906 5.145043 4.654734 5.372545 5.919672 44 H 11.034029 6.955118 4.763839 5.186170 7.107925 45 H 4.580170 6.837150 5.914289 7.076154 6.693375 46 H 4.596624 5.569422 4.485468 6.007448 3.808784 47 H 2.673787 8.950457 7.708592 9.122274 8.185026 48 H 2.674431 8.045493 6.697173 8.343864 6.072718 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979780 4.813903 0.000000 39 H 3.150822 4.694772 2.413515 0.000000 40 H 4.942857 6.142396 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768304 2.500100 4.298667 42 H 6.392826 7.164348 4.507446 5.345870 4.639842 43 H 6.815958 5.598574 6.650154 8.331182 9.347671 44 H 7.242551 8.325090 3.665314 4.650120 7.100198 45 H 7.997268 6.729887 7.455297 9.302921 11.181096 46 H 5.517846 4.920976 4.374482 6.001162 9.482354 47 H 9.728461 8.524135 8.818541 10.742191 13.283589 48 H 7.835666 7.198959 6.444964 8.069160 11.911492 41 42 43 44 45 41 H 0.000000 42 H 6.217772 0.000000 43 H 10.472525 7.597199 0.000000 44 H 5.775708 4.165362 9.283998 0.000000 45 H 11.649124 9.213998 2.255995 10.091494 0.000000 46 H 8.468170 7.982880 4.790302 7.426991 4.295989 47 H 13.195828 11.109391 4.703397 11.264527 2.453584 48 H 10.510217 10.134699 6.341539 8.971675 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335695005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 758. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000703 -0.000002558 -0.000001710 2 9 0.000000374 -0.000002000 -0.000000361 3 9 -0.000000378 0.000001263 0.000000331 4 8 -0.000000364 0.000001329 0.000000649 5 7 0.000000017 -0.000000788 0.000002786 6 7 0.000000102 -0.000000137 -0.000001251 7 7 -0.000000327 0.000000369 0.000003576 8 7 0.000000184 -0.000000926 0.000004878 9 7 -0.000000365 0.000002032 -0.000000712 10 6 -0.000000123 0.000000108 0.000000206 11 6 0.000000152 -0.000000328 -0.000001548 12 6 0.000000218 -0.000001219 0.000001175 13 6 -0.000000077 0.000000323 0.000000486 14 6 -0.000000173 0.000001062 -0.000002323 15 6 0.000000117 -0.000001096 -0.000001667 16 6 0.000000396 -0.000000579 -0.000000140 17 6 -0.000000315 0.000001772 0.000000567 18 6 0.000000679 -0.000001003 -0.000001269 19 6 -0.000000172 -0.000000398 -0.000000193 20 6 -0.000000365 0.000002094 0.000000511 21 6 0.000000212 -0.000001758 0.000003505 22 6 0.000000454 -0.000002532 -0.000002061 23 6 -0.000000113 0.000000903 0.000000698 24 6 0.000000037 -0.000000455 -0.000001367 25 6 -0.000000148 0.000000336 0.000004316 26 6 0.000000016 -0.000001184 -0.000001747 27 6 -0.000000209 0.000000908 -0.000000527 28 6 0.000000101 -0.000000580 -0.000001476 29 6 -0.000000392 0.000001679 -0.000000821 30 6 -0.000000096 0.000000829 -0.000000916 31 6 -0.000000113 0.000001635 -0.000000961 32 1 0.000000264 -0.000001226 -0.000001717 33 1 0.000000238 -0.000001260 0.000001281 34 1 0.000000413 -0.000002168 0.000000919 35 1 -0.000000280 0.000001771 -0.000002137 36 1 -0.000000216 0.000001337 -0.000002409 37 1 0.000000043 0.000000578 -0.000003563 38 1 -0.000000270 0.000001271 0.000001688 39 1 -0.000000564 0.000002585 0.000000722 40 1 0.000000308 -0.000001223 -0.000000174 41 1 -0.000000634 0.000003138 0.000000869 42 1 0.000000403 -0.000002634 0.000003247 43 1 0.000000652 -0.000003339 -0.000002041 44 1 -0.000000420 0.000001124 0.000005470 45 1 0.000000538 -0.000002297 -0.000001975 46 1 -0.000000310 0.000001645 -0.000000741 47 1 0.000000313 -0.000001180 -0.000001664 48 1 -0.000000510 0.000002781 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 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= -3.27D-11 DEPred=-9.91D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.11045163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39180 0.60820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 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A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 -0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10114 -0.00000 -0.00000 0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 0.00000 2.07265 A72 2.10973 0.00000 -0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 0.00000 -0.00000 3.13384 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72664 0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 0.00000 -0.00000 0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10651 D14 -2.09125 -0.00000 -0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03080 -0.00000 -0.00000 -0.00000 -0.00000 -0.03081 D16 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 -0.00000 -0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 -0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 -0.00000 -0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 -0.00000 -0.00000 1.24784 D32 -2.98657 -0.00000 -0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 0.00000 -0.00000 -0.00000 -0.00000 -2.98953 D34 -0.82274 0.00000 -0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 -0.00000 -0.00000 -2.93882 D38 -0.89005 0.00000 -0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.454787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704288 2.570915 2 9 0 -3.564820 -1.109989 1.739309 3 9 0 -6.999552 -1.094720 -1.432817 4 8 0 -0.861948 0.278069 -1.256850 5 7 0 -2.124835 2.034346 0.723243 6 7 0 1.547884 -1.024379 0.235678 7 7 0 -1.821425 2.733848 -0.390112 8 7 0 -3.503559 3.733391 0.726736 9 7 0 8.642976 0.946346 -1.673446 10 6 0 -1.552120 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263588 12 6 0 -1.425658 0.802111 1.021575 13 6 0 -3.028447 -0.454666 -0.474034 14 6 0 -0.803084 -2.517104 -0.931041 15 6 0 0.477278 -1.386079 0.874172 16 6 0 -3.962272 -0.887629 0.467556 17 6 0 -3.505740 -0.250979 -1.770247 18 6 0 2.648435 -0.970088 1.060237 19 6 0 -5.297761 -1.109808 0.177558 20 6 0 -4.837587 -0.460816 -2.112655 21 6 0 -3.129642 2.640721 1.372369 22 6 0 2.400714 -1.306949 2.367873 23 6 0 -5.712832 -0.887137 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678053 3.740847 -0.344499 26 6 0 5.121880 -0.592192 1.253829 27 6 0 4.010146 -0.145554 -0.841791 28 6 0 6.330825 -0.203667 0.702320 29 6 0 5.214321 0.244617 -1.404744 30 6 0 6.383950 0.218546 -0.633790 31 6 0 7.629341 0.619715 -1.207268 32 1 0 -1.530002 -2.010458 1.028547 33 1 0 -0.367221 1.031179 1.170267 34 1 0 -1.840322 0.404085 1.947705 35 1 0 -0.145410 -2.104224 -1.697332 36 1 0 -1.793419 -2.677830 -1.364720 37 1 0 -0.405317 -3.484078 -0.612470 38 1 0 -1.056709 1.232910 -1.319133 39 1 0 -2.797720 0.074441 -2.524079 40 1 0 -5.986096 -1.444435 0.944382 41 1 0 -5.196003 -0.299710 -3.123037 42 1 0 -3.543982 2.261817 2.296369 43 1 0 3.083538 -1.339312 3.204851 44 1 0 -2.698153 4.503512 -1.110920 45 1 0 5.101912 -0.923630 2.286748 46 1 0 3.099331 -0.127624 -1.429643 47 1 0 7.236896 -0.227374 1.298239 48 1 0 5.255686 0.570996 -2.438514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329913 8.709046 3.119503 4.804413 7 N 5.922092 4.727466 6.523661 2.775370 1.349415 8 N 7.145106 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841560 15.776961 9.537490 11.084837 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091201 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251819 9.965666 4.387434 5.650159 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793659 6.066200 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127949 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630065 11.123666 5.183636 6.606414 25 C 7.063496 5.353431 6.575902 4.015153 2.087647 26 C 4.700494 8.715649 12.425767 6.547294 7.726260 27 C 4.971127 8.060540 11.066330 4.908058 6.696214 28 C 6.074675 9.991023 13.529661 7.470368 8.746846 29 C 6.288427 9.423022 12.287119 6.078161 7.848227 30 C 6.761768 10.313807 13.471497 7.272880 8.805572 31 C 8.186359 11.703992 14.730738 8.498304 10.043506 32 H 2.768739 2.335917 6.067361 3.302529 4.099692 33 H 3.269597 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948875 6.933132 2.526415 5.187009 36 H 4.785422 3.902689 5.441938 3.101066 5.164690 37 H 3.825409 4.598872 7.061582 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850982 3.417575 6.092137 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171674 6.683345 44 H 7.998418 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686004 12.661354 7.040512 7.963671 46 H 4.900508 7.444340 10.145083 3.985747 6.049871 47 H 6.774614 10.846687 14.521963 8.507363 9.648213 48 H 7.112148 9.903597 12.408742 6.237594 8.161507 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607157 10.693259 12.691210 0.000000 10 C 3.226063 2.969900 4.486493 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424074 1.545775 13 C 4.665948 3.410362 4.382625 11.816241 1.533407 14 C 3.019356 5.376069 7.007815 10.088344 2.549511 15 C 1.297960 4.884286 6.486738 8.866182 2.552972 16 C 5.516727 4.293474 4.650958 12.916641 2.574844 17 C 5.491903 3.694710 4.702141 12.207958 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846425 5.213526 5.193970 14.212605 3.864356 20 C 6.826896 4.719138 5.237665 13.560921 3.841579 21 C 6.050147 2.196917 1.323096 12.277721 3.593239 22 C 2.313746 6.462274 7.934658 7.770163 4.805989 23 C 7.388678 5.366279 5.446552 14.482746 4.329510 24 C 2.452232 6.701662 8.602782 5.392137 5.542896 25 C 6.395508 1.322852 1.352428 11.736312 4.116249 26 C 3.741238 7.872392 9.663679 4.830544 6.827979 27 C 2.827721 6.519370 8.600131 4.831874 5.607107 28 C 4.875228 8.733933 10.593211 3.508965 7.927538 29 C 4.212375 7.531764 9.628925 3.510028 6.899314 30 C 5.068370 8.585704 10.581494 2.591095 7.963287 31 C 6.462915 9.718759 11.720786 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960811 2.729208 4.163567 9.448680 2.159093 34 H 4.056042 3.300537 3.916810 11.104337 2.193421 35 H 2.787443 5.284391 7.157585 9.302810 2.826532 36 H 4.057028 5.498809 6.957192 11.052072 2.764092 37 H 3.253377 6.381019 7.967712 10.130445 3.498705 38 H 3.781097 1.923717 4.052784 9.710383 1.932044 39 H 5.263833 3.546747 4.945090 11.505360 2.707553 40 H 7.578888 6.048421 5.746323 15.052527 4.727222 41 H 7.568759 5.297087 5.826751 13.970372 4.711690 42 H 6.400986 3.226019 2.151955 12.884558 4.001868 43 H 3.357589 7.319362 8.675438 7.741406 5.824766 44 H 7.099277 2.102362 2.149127 11.899205 4.950428 45 H 4.104651 8.274982 9.908361 5.631970 7.117385 46 H 2.446314 5.786406 7.947048 5.651977 4.828398 47 H 5.842013 9.678458 11.461747 3.490787 8.905492 48 H 4.841934 7.678501 9.835849 3.492842 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565997 7.039517 5.325344 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698378 8.332602 6.601828 4.727232 27 C 5.216367 5.823930 7.054969 5.366507 4.118809 28 C 7.357300 7.827933 9.436248 7.675448 5.974249 29 C 6.578292 7.091343 8.324569 6.637820 5.503836 30 C 7.539263 8.004421 9.437795 7.695817 6.303773 31 C 8.913465 9.327058 10.736870 9.001207 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945661 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352990 6.869354 8.599104 6.911028 4.857620 46 H 4.562617 5.229570 6.210460 4.602940 3.710315 47 H 8.297155 8.727899 10.419688 8.651811 6.871308 48 H 7.041763 7.527681 8.575432 6.965452 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287122 6.820671 4.493860 4.968098 22 C 6.653917 7.288711 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791934 1.469603 9.262376 9.160181 25 C 4.871493 4.318854 7.248287 5.537533 5.044198 26 C 9.122900 9.148622 2.509624 10.487860 10.513869 27 C 8.113230 7.573750 2.480287 9.413075 8.944096 28 C 10.318467 10.142674 3.778293 11.675636 11.520574 29 C 9.433840 8.741777 3.759709 10.716437 10.101466 30 C 10.463312 9.965840 4.270439 11.784956 11.338936 31 C 11.808582 11.183250 5.698989 13.115600 12.546376 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620961 5.466217 5.743500 34 H 2.891718 4.126244 4.777540 4.168834 5.120368 35 H 4.553601 3.838183 4.086077 5.572324 4.988968 36 H 3.356483 2.997682 5.341055 4.137358 3.839468 37 H 4.534306 4.626662 4.294589 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780478 7.093607 4.351202 5.340939 43 H 7.572334 8.327944 2.219236 8.914222 9.580806 44 H 5.757949 4.867452 7.953630 6.318821 5.497745 45 H 9.245009 9.539568 2.743363 10.613037 10.879457 46 H 7.351409 6.614997 2.666937 8.605750 7.973217 47 H 11.249326 11.172305 4.654271 12.615556 12.549176 48 H 9.774640 8.825237 4.627522 11.002008 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816098 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943989 0.000000 26 C 8.863035 3.026007 11.097040 1.402629 9.064702 27 C 7.977619 3.773732 9.755375 1.402182 7.751349 28 C 9.901512 4.408750 12.200887 2.424060 9.890141 29 C 9.114571 4.955440 10.989127 2.424701 8.696971 30 C 10.019983 5.215677 12.157200 2.801044 9.726777 31 C 11.246987 6.620590 13.427237 4.229613 10.804083 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646955 3.869982 34 H 2.644976 4.592446 5.110263 6.042225 4.134002 35 H 6.390869 4.862539 5.727412 4.886716 6.512242 36 H 6.128959 5.779473 4.315680 6.388858 6.559180 37 H 6.991044 4.636393 5.931115 5.351708 7.578699 38 H 3.677386 5.656737 5.119683 5.614996 3.141403 39 H 4.677422 7.270705 3.372761 7.413558 4.267015 40 H 5.003099 8.507867 2.161972 9.978244 6.284227 41 H 5.755403 9.427339 2.144303 9.832593 5.512390 42 H 1.081213 6.934019 5.131898 8.204520 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461787 44 H 3.134150 8.477140 6.176376 8.508767 1.081417 45 H 9.016606 2.729467 11.340671 2.164276 9.445034 46 H 7.369879 4.037326 8.850024 2.145964 7.037100 47 H 10.756234 5.069345 13.191303 3.407429 10.805164 48 H 9.440356 5.897364 11.142518 3.408302 8.796424 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724731 4.959276 6.826979 6.197013 7.035148 34 H 7.067268 6.504718 8.287821 7.812319 8.621902 35 H 6.224141 4.673006 7.163244 5.859128 7.011343 36 H 7.682970 6.353522 8.740565 7.592806 8.705895 37 H 6.511219 5.540274 7.606929 6.790522 7.733306 38 H 6.937297 5.272668 7.792668 6.349005 7.540692 39 H 8.799832 7.016091 9.685935 8.091642 9.375342 40 H 11.144917 10.237302 12.381625 11.568086 12.580706 41 H 11.211654 9.485833 12.145383 10.565210 11.855811 42 H 9.183105 8.526918 10.302010 9.719836 10.551049 43 H 2.918820 4.319603 4.254083 5.319533 5.296679 44 H 9.628662 8.166242 10.342524 8.990649 10.053516 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352663 3.259402 0.000000 34 H 9.983730 2.602146 1.779798 0.000000 35 H 8.252682 3.058808 4.254771 4.738210 0.000000 36 H 9.984337 2.498500 4.713486 4.524661 1.776397 37 H 9.041605 2.475764 4.854600 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479937 39 H 10.524016 4.309880 4.524474 4.584989 3.530558 40 H 13.938093 4.492687 6.144220 4.648776 6.444190 41 H 13.000191 5.796712 6.597034 6.121139 5.549540 42 H 11.824345 4.890381 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654728 5.372546 5.919679 44 H 11.034051 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837145 5.914324 7.076185 6.693362 46 H 4.596624 5.569424 4.485459 6.007442 3.808799 47 H 2.673788 8.950454 7.708627 9.122304 8.185014 48 H 2.674431 8.045495 6.697175 8.343866 6.072725 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942849 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598577 6.650143 8.331178 9.347675 44 H 7.242556 8.325091 3.665314 4.650118 7.100204 45 H 7.997252 6.729854 7.455311 9.302924 11.181105 46 H 5.517859 4.920986 4.374464 6.001153 9.482350 47 H 9.728447 8.524104 8.818557 10.742194 13.283597 48 H 7.835673 7.198959 6.444957 8.069154 11.911490 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775709 4.165362 9.283987 0.000000 45 H 11.649125 9.214047 2.256001 10.091533 0.000000 46 H 8.468162 7.982869 4.790299 7.426966 4.295989 47 H 13.195829 11.109441 4.703398 11.264569 2.453585 48 H 10.510209 10.134701 6.341535 8.971663 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333939905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2850 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000576 -0.000002768 -0.000001872 2 9 0.000000402 -0.000001998 -0.000000356 3 9 -0.000000246 0.000001271 0.000000403 4 8 -0.000000257 0.000001277 0.000000562 5 7 0.000000086 -0.000000902 0.000002733 6 7 0.000000052 -0.000000226 -0.000001290 7 7 -0.000000150 0.000000349 0.000003328 8 7 0.000000059 -0.000000955 0.000004811 9 7 -0.000000432 0.000002047 -0.000000693 10 6 0.000000010 0.000000071 0.000000185 11 6 0.000000130 -0.000000347 -0.000001366 12 6 0.000000203 -0.000001189 0.000001257 13 6 -0.000000069 0.000000391 0.000000242 14 6 -0.000000104 0.000000945 -0.000002426 15 6 0.000000283 -0.000000909 -0.000001522 16 6 0.000000116 -0.000000672 0.000000053 17 6 -0.000000400 0.000001746 0.000000509 18 6 0.000000239 -0.000001060 -0.000001552 19 6 0.000000066 -0.000000390 0.000000010 20 6 -0.000000424 0.000002066 0.000000632 21 6 0.000000150 -0.000001510 0.000003567 22 6 0.000000555 -0.000002459 -0.000001801 23 6 -0.000000210 0.000000991 0.000000332 24 6 0.000000126 -0.000000413 -0.000001331 25 6 -0.000000237 0.000000262 0.000004694 26 6 0.000000256 -0.000001189 -0.000001602 27 6 -0.000000195 0.000000999 -0.000000906 28 6 0.000000133 -0.000000588 -0.000001330 29 6 -0.000000411 0.000001641 -0.000000796 30 6 -0.000000200 0.000000860 -0.000001004 31 6 -0.000000043 0.000001595 -0.000000952 32 1 0.000000280 -0.000001167 -0.000001728 33 1 0.000000214 -0.000001282 0.000001268 34 1 0.000000390 -0.000002162 0.000000914 35 1 -0.000000285 0.000001783 -0.000002120 36 1 -0.000000197 0.000001374 -0.000002385 37 1 -0.000000013 0.000000621 -0.000003538 38 1 -0.000000330 0.000001362 0.000001629 39 1 -0.000000523 0.000002574 0.000000764 40 1 0.000000250 -0.000001233 -0.000000184 41 1 -0.000000643 0.000003130 0.000000870 42 1 0.000000417 -0.000002594 0.000003249 43 1 0.000000731 -0.000003341 -0.000001972 44 1 -0.000000381 0.000001060 0.000005467 45 1 0.000000518 -0.000002272 -0.000001969 46 1 -0.000000279 0.000001597 -0.000000694 47 1 0.000000309 -0.000001144 -0.000001660 48 1 -0.000000519 0.000002757 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001489 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 0.000000025 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= 2.46D-11 DEPred=-1.45D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.99664169D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 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2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.377322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704321 2.570902 2 9 0 -3.564815 -1.109986 1.739310 3 9 0 -6.999559 -1.094702 -1.432804 4 8 0 -0.861950 0.278064 -1.256858 5 7 0 -2.124824 2.034342 0.723243 6 7 0 1.547881 -1.024382 0.235673 7 7 0 -1.821419 2.733844 -0.390114 8 7 0 -3.503541 3.733393 0.726748 9 7 0 8.642970 0.946369 -1.673434 10 6 0 -1.552119 -0.212997 -0.137308 11 6 0 -0.886022 -1.565484 0.263578 12 6 0 -1.425649 0.802105 1.021570 13 6 0 -3.028449 -0.454665 -0.474035 14 6 0 -0.803088 -2.517108 -0.931053 15 6 0 0.477276 -1.386092 0.874164 16 6 0 -3.962271 -0.887624 0.467559 17 6 0 -3.505745 -0.250976 -1.770246 18 6 0 2.648432 -0.970098 1.060233 19 6 0 -5.297762 -1.109798 0.177565 20 6 0 -4.837594 -0.460807 -2.112649 21 6 0 -3.129623 2.640722 1.372378 22 6 0 2.400711 -1.306975 2.367865 23 6 0 -5.712837 -0.887124 -1.126568 24 6 0 3.943314 -0.567492 0.493731 25 6 0 -2.678042 3.740846 -0.344494 26 6 0 5.121868 -0.592148 1.253844 27 6 0 4.010150 -0.145591 -0.841802 28 6 0 6.330812 -0.203617 0.702338 29 6 0 5.214325 0.244585 -1.404753 30 6 0 6.383946 0.218557 -0.633784 31 6 0 7.629336 0.619733 -1.207259 32 1 0 -1.530006 -2.010465 1.028537 33 1 0 -0.367211 1.031169 1.170258 34 1 0 -1.840311 0.404078 1.947701 35 1 0 -0.145410 -2.104230 -1.697341 36 1 0 -1.793423 -2.677826 -1.364736 37 1 0 -0.405329 -3.484085 -0.612483 38 1 0 -1.056710 1.232905 -1.319141 39 1 0 -2.797727 0.074441 -2.524080 40 1 0 -5.986096 -1.444422 0.944391 41 1 0 -5.196013 -0.299701 -3.123031 42 1 0 -3.543957 2.261819 2.296381 43 1 0 3.083536 -1.339351 3.204842 44 1 0 -2.698145 4.503511 -1.110914 45 1 0 5.101894 -0.923552 2.286775 46 1 0 3.099342 -0.127695 -1.429664 47 1 0 7.236877 -0.227288 1.298270 48 1 0 5.255696 0.570934 -2.438532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601777 4.267222 6.291716 0.000000 5 N 5.064542 3.604548 6.180817 2.932604 0.000000 6 N 2.560083 5.329907 8.709046 3.119503 4.804402 7 N 5.922105 4.727462 6.523657 2.775370 1.349415 8 N 7.145115 4.948470 6.340056 4.780376 2.188069 9 N 9.346513 12.841551 15.776964 9.537487 11.084815 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135045 2.417317 2.906058 14 C 3.915725 4.091205 6.377400 2.814711 5.019898 15 C 1.747557 4.142850 7.830074 3.017316 4.300357 16 C 5.223594 1.350839 3.588784 3.734225 3.461138 17 C 6.249765 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251812 9.965665 4.387437 5.650150 19 C 6.530186 2.332842 2.342995 4.864172 4.500102 20 C 7.395310 4.108405 2.353318 4.133287 4.650503 21 C 5.946309 3.793658 6.066205 4.199688 1.341154 22 C 1.711045 6.001782 10.141756 5.127955 5.860858 23 C 7.489513 3.588443 1.338851 4.990566 4.983032 24 C 3.976364 7.630057 11.123666 5.183637 6.606400 25 C 7.063507 5.353427 6.575899 4.015154 2.087647 26 C 4.700494 8.715635 12.425764 6.547287 7.726223 27 C 4.971128 8.060539 11.066336 4.908066 6.696222 28 C 6.074675 9.991009 13.529658 7.470361 8.746810 29 C 6.288428 9.423019 12.287125 6.078166 7.848229 30 C 6.761768 10.313799 13.471499 7.272879 8.805553 31 C 8.186360 11.703983 14.730741 8.498302 10.043485 32 H 2.768737 2.335917 6.067358 3.302528 4.099692 33 H 3.269610 3.890120 7.435274 2.588982 2.072531 34 H 3.396704 2.304286 6.347597 3.352949 2.058642 35 H 4.379220 4.948881 6.933144 2.526417 5.187011 36 H 4.785419 3.902698 5.441945 3.101059 5.164689 37 H 3.825400 4.598873 7.061582 3.844150 5.932442 38 H 5.198064 4.597157 6.383426 0.976490 2.440185 39 H 6.457648 4.490856 4.495906 2.322616 3.852158 40 H 6.933462 2.570281 2.607770 5.836894 5.201935 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850985 3.417577 6.092145 4.873803 2.130833 43 H 2.446576 6.811826 11.101190 6.171682 6.683349 44 H 7.998430 6.355017 7.067232 4.609481 3.128838 45 H 4.431604 8.685985 12.661348 7.040501 7.963619 46 H 4.900509 7.444346 10.145093 3.985767 6.049903 47 H 6.774614 10.846668 14.521958 8.507352 9.648164 48 H 7.112149 9.903599 12.408751 6.237605 8.161523 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956612 2.253001 0.000000 9 N 7.607157 10.693242 12.691182 0.000000 10 C 3.226059 2.969899 4.486494 10.375146 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577089 2.425098 3.605136 10.424056 1.545775 13 C 4.665946 3.410360 4.382627 11.816238 1.533408 14 C 3.019360 5.376068 7.007817 10.088351 2.549511 15 C 1.297960 4.884288 6.486737 8.866183 2.552972 16 C 5.516725 4.293470 4.650958 12.916637 2.574844 17 C 5.491904 3.694708 4.702146 12.207960 2.546485 18 C 1.376248 5.983499 7.751181 6.861506 4.433050 19 C 6.846423 5.213521 5.193970 14.212602 3.864356 20 C 6.826897 4.719135 5.237670 13.560924 3.841580 21 C 6.050135 2.196917 1.323096 12.277693 3.593241 22 C 2.313746 6.462279 7.934656 7.770164 4.805990 23 C 7.388678 5.366275 5.446554 14.482747 4.329510 24 C 2.452232 6.701653 8.602765 5.392138 5.542893 25 C 6.395501 1.322853 1.352428 11.736291 4.116249 26 C 3.741240 7.872360 9.663633 4.830544 6.827968 27 C 2.827719 6.519384 8.600141 4.831874 5.607111 28 C 4.875230 8.733900 10.593165 3.508965 7.927527 29 C 4.212373 7.531773 9.628929 3.510028 6.899316 30 C 5.068370 8.585689 10.581470 2.591095 7.963281 31 C 6.462915 9.718743 11.720760 1.162525 9.281021 32 H 3.327819 4.960439 6.080939 10.933113 2.142562 33 H 2.960796 2.729210 4.163566 9.448658 2.159093 34 H 4.056030 3.300537 3.916810 11.104318 2.193421 35 H 2.787445 5.284393 7.157590 9.302814 2.826535 36 H 4.057031 5.498804 6.957193 11.052076 2.764090 37 H 3.253388 6.381019 7.967713 10.130462 3.498705 38 H 3.781097 1.923717 4.052787 9.710377 1.932044 39 H 5.263835 3.546747 4.945097 11.505364 2.707553 40 H 7.578887 6.048416 5.746322 15.052524 4.727223 41 H 7.568762 5.297085 5.826757 13.970379 4.711690 42 H 6.400973 3.226019 2.151955 12.884527 4.001871 43 H 3.357589 7.319372 8.675440 7.741408 5.824769 44 H 7.099270 2.102361 2.149127 11.899184 4.950427 45 H 4.104655 8.274935 9.908296 5.631969 7.117370 46 H 2.446310 5.786447 7.947087 5.651977 4.828411 47 H 5.842015 9.678412 11.461684 3.490787 8.905477 48 H 4.841932 7.678526 9.835872 3.492843 7.228867 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819917 4.485909 17 C 3.567537 3.637309 1.396232 3.625459 4.913842 18 C 3.671718 4.443010 5.903103 4.274512 2.218466 19 C 4.436046 4.400111 2.450218 4.838559 5.823457 20 C 4.741486 4.802046 2.440923 4.679933 6.166445 21 C 4.894420 2.531226 3.605676 6.109154 5.428919 22 C 3.911197 4.571845 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176939 6.524522 24 C 4.936745 5.565984 7.039515 5.325349 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166259 6.698348 8.332594 6.601844 4.727233 27 C 5.216365 5.823933 7.054974 5.366500 4.118808 28 C 7.357302 7.827904 9.436241 7.675464 5.974250 29 C 6.578291 7.091341 8.324572 6.637816 5.503835 30 C 7.539264 8.004405 9.437792 7.695823 6.303773 31 C 8.913465 9.327041 10.736868 9.001214 7.714118 32 H 1.094479 2.814513 2.631267 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761541 1.089995 2.830886 4.230411 3.119037 35 H 2.164246 4.180702 3.539697 1.090966 2.741550 36 H 2.170734 4.235520 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718582 38 H 3.219490 2.408450 2.729442 3.778562 3.744709 39 H 3.756995 3.870882 2.129759 3.637643 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625598 5.710283 3.426299 5.386970 7.024530 42 H 5.083813 2.871087 3.914108 6.384891 5.612510 43 H 4.945661 5.448418 7.188405 5.796429 3.496689 44 H 6.481182 4.457257 5.009813 7.274110 6.979345 45 H 6.352995 6.869313 8.599093 6.911053 4.857624 46 H 4.562613 5.229591 6.210472 4.602920 3.710313 47 H 8.297158 8.727861 10.419677 8.651832 6.871309 48 H 7.041760 7.527690 8.575439 6.965441 6.134917 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811949 0.000000 19 C 1.384555 2.782601 7.996288 0.000000 20 C 2.757868 1.391075 8.146604 2.424464 0.000000 21 C 3.736472 4.287128 6.820658 4.493863 4.968105 22 C 6.653914 7.288712 1.372863 8.006422 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912108 7.791935 1.469604 9.262373 9.160183 25 C 4.871490 4.318855 7.248282 5.537529 5.044198 26 C 9.122890 9.148618 2.509624 10.487851 10.513867 27 C 8.113233 7.573757 2.480287 9.413078 8.944104 28 C 10.318457 10.142671 3.778294 11.675628 11.520573 29 C 9.433842 8.741784 3.759709 10.716439 10.101474 30 C 10.463308 9.965841 4.270440 11.784953 11.338939 31 C 11.808578 11.183252 5.698990 13.115597 12.546380 32 H 2.737039 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620949 5.466216 5.743501 34 H 2.891718 4.126245 4.777527 4.168833 5.120369 35 H 4.553609 3.838192 4.086077 5.572334 4.988979 36 H 3.356490 2.997680 5.341057 4.137366 3.839469 37 H 4.534307 4.626661 4.294598 5.495209 5.570968 38 H 4.016370 2.898822 4.923690 5.070987 4.218222 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152501 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165504 8.915405 3.400080 1.084108 42 H 3.665866 4.780487 7.093591 4.351208 5.340949 43 H 7.572330 8.327946 2.219236 8.914217 9.580807 44 H 5.757945 4.867451 7.953626 6.318815 5.497742 45 H 9.244995 9.539561 2.743364 10.613026 10.879453 46 H 7.351417 6.615011 2.666937 8.605759 7.973230 47 H 11.249313 11.172299 4.654272 12.615545 12.549173 48 H 9.774645 8.825248 4.627522 11.002014 10.151118 21 22 23 24 25 21 C 0.000000 22 C 6.867307 0.000000 23 C 5.036211 8.844038 0.000000 24 C 7.816079 2.537486 9.796366 0.000000 25 C 2.088503 7.657097 5.589251 7.943977 0.000000 26 C 8.862990 3.026006 11.097035 1.402629 9.064663 27 C 7.977625 3.773734 9.755380 1.402182 7.751364 28 C 9.901467 4.408749 12.200884 2.424060 9.890102 29 C 9.114571 4.955442 10.989132 2.424702 8.696980 30 C 10.019958 5.215678 12.157200 2.801044 9.726759 31 C 11.246961 6.620591 13.427238 4.229613 10.804062 32 H 4.930572 4.211797 4.837608 5.685544 6.023353 33 H 3.203504 3.816094 6.126253 4.646938 3.869983 34 H 2.644976 4.592440 5.110263 6.042209 4.134002 35 H 6.390874 4.862535 5.727423 4.886719 6.512246 36 H 6.128962 5.779472 4.315685 6.388862 6.559177 37 H 6.991045 4.636393 5.931115 5.351721 7.578699 38 H 3.677389 5.656746 5.119680 5.614996 3.141405 39 H 4.677429 7.270708 3.372761 7.413562 4.267019 40 H 5.003100 8.507861 2.161972 9.978241 6.284222 41 H 5.755410 9.427341 2.144303 9.832598 5.512392 42 H 1.081213 6.934010 5.131907 8.204498 3.148261 43 H 7.602779 1.080661 9.815386 2.947050 8.461795 44 H 3.134150 8.477145 6.176371 8.508757 1.081417 45 H 9.016543 2.729465 11.340663 2.164276 9.444978 46 H 7.369911 4.037328 8.850034 2.145964 7.037143 47 H 10.756175 5.069344 13.191296 3.407429 10.805109 48 H 9.440372 5.897366 11.142527 3.408303 8.796451 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805131 6.137528 8.072395 7.516125 8.388234 33 H 5.724694 4.959278 6.826943 6.197010 7.035128 34 H 7.067236 6.504718 8.287790 7.812315 8.621884 35 H 6.224154 4.672996 7.163256 5.859121 7.011346 36 H 7.682985 6.353514 8.740578 7.592801 8.705900 37 H 6.511250 5.540269 7.606959 6.790521 7.733322 38 H 6.937283 5.272683 7.792654 6.349015 7.540688 39 H 8.799831 7.016101 9.685934 8.091651 9.375345 40 H 11.144908 10.237304 12.381616 11.568088 12.580702 41 H 11.211655 9.485842 12.145385 10.565220 11.855817 42 H 9.183057 8.526920 10.301962 9.719832 10.551021 43 H 2.918818 4.319606 4.254082 5.319537 5.296681 44 H 9.628625 8.166260 10.342486 8.990661 10.053500 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352642 3.259403 0.000000 34 H 9.983711 2.602147 1.779799 0.000000 35 H 8.252686 3.058808 4.254767 4.738209 0.000000 36 H 9.984342 2.498502 4.713482 4.524662 1.776397 37 H 9.041622 2.475763 4.854599 4.871501 1.774394 38 H 8.708381 4.031755 2.590987 3.460237 3.479939 39 H 10.524020 4.309877 4.524475 4.584990 3.530565 40 H 13.938089 4.492686 6.144220 4.648776 6.444200 41 H 13.000197 5.796709 6.597035 6.121140 5.549551 42 H 11.824315 4.890382 3.588088 2.544640 6.823659 43 H 6.630907 5.145043 4.654734 5.372543 5.919673 44 H 11.034033 6.955119 4.763839 5.186170 7.107925 45 H 4.580170 6.837151 5.914275 7.076142 6.693383 46 H 4.596625 5.569420 4.485482 6.007458 3.808774 47 H 2.673788 8.950458 7.708583 9.122265 8.185032 48 H 2.674431 8.045492 6.697183 8.343871 6.072711 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979779 4.813903 0.000000 39 H 3.150822 4.694772 2.413515 0.000000 40 H 4.942859 6.142397 6.049009 4.950044 0.000000 41 H 4.508292 6.276449 4.768304 2.500100 4.298667 42 H 6.392827 7.164349 4.507445 5.345870 4.639843 43 H 6.815958 5.598574 6.650155 8.331183 9.347669 44 H 7.242551 8.325090 3.665314 4.650120 7.100198 45 H 7.997275 6.729898 7.455290 9.302920 11.181092 46 H 5.517838 4.920961 4.374497 6.001169 9.482357 47 H 9.728466 8.524142 8.818537 10.742191 13.283586 48 H 7.835660 7.198947 6.444976 8.069166 11.911495 41 42 43 44 45 41 H 0.000000 42 H 6.217772 0.000000 43 H 10.472525 7.597197 0.000000 44 H 5.775708 4.165362 9.283998 0.000000 45 H 11.649124 9.213980 2.255993 10.091477 0.000000 46 H 8.468176 7.982896 4.790303 7.427014 4.295989 47 H 13.195828 11.109377 4.703396 11.264515 2.453584 48 H 10.510222 10.134712 6.341540 8.971695 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335142625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 2253 2154. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000695 -0.000002589 -0.000001745 2 9 0.000000393 -0.000002009 -0.000000303 3 9 -0.000000355 0.000001264 0.000000344 4 8 -0.000000348 0.000001329 0.000000644 5 7 0.000000034 -0.000000751 0.000002713 6 7 0.000000063 -0.000000163 -0.000001278 7 7 -0.000000335 0.000000354 0.000003594 8 7 0.000000103 -0.000000880 0.000004874 9 7 -0.000000386 0.000002031 -0.000000704 10 6 -0.000000123 0.000000102 0.000000212 11 6 0.000000142 -0.000000328 -0.000001521 12 6 0.000000203 -0.000001183 0.000001187 13 6 -0.000000071 0.000000328 0.000000434 14 6 -0.000000161 0.000001041 -0.000002340 15 6 0.000000142 -0.000001060 -0.000001645 16 6 0.000000323 -0.000000580 -0.000000207 17 6 -0.000000332 0.000001763 0.000000587 18 6 0.000000572 -0.000001026 -0.000001304 19 6 -0.000000142 -0.000000396 -0.000000176 20 6 -0.000000388 0.000002080 0.000000553 21 6 0.000000250 -0.000001804 0.000003545 22 6 0.000000457 -0.000002525 -0.000001977 23 6 -0.000000090 0.000000923 0.000000644 24 6 0.000000056 -0.000000440 -0.000001384 25 6 -0.000000079 0.000000275 0.000004333 26 6 0.000000130 -0.000001171 -0.000001729 27 6 -0.000000165 0.000000946 -0.000000629 28 6 0.000000140 -0.000000536 -0.000001587 29 6 -0.000000274 0.000001677 -0.000000754 30 6 -0.000000131 0.000000824 -0.000000913 31 6 -0.000000244 0.000001583 -0.000000895 32 1 0.000000273 -0.000001220 -0.000001718 33 1 0.000000229 -0.000001269 0.000001281 34 1 0.000000414 -0.000002167 0.000000922 35 1 -0.000000281 0.000001772 -0.000002135 36 1 -0.000000209 0.000001345 -0.000002404 37 1 0.000000034 0.000000586 -0.000003559 38 1 -0.000000271 0.000001287 0.000001666 39 1 -0.000000562 0.000002583 0.000000731 40 1 0.000000301 -0.000001226 -0.000000177 41 1 -0.000000633 0.000003137 0.000000872 42 1 0.000000391 -0.000002625 0.000003260 43 1 0.000000670 -0.000003337 -0.000002022 44 1 -0.000000421 0.000001126 0.000005468 45 1 0.000000532 -0.000002304 -0.000001957 46 1 -0.000000317 0.000001641 -0.000000735 47 1 0.000000286 -0.000001181 -0.000001679 48 1 -0.000000516 0.000002773 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001493 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 0.000000054 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -8.19D-11 DEPred=-6.38D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.82574471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 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2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10114 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 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0.00000 0.00000 0.00000 -3.13706 D102 0.01129 0.00000 0.00000 0.00001 0.00001 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13284 D112 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.080874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704245 2.570929 2 9 0 -3.564825 -1.109999 1.739305 3 9 0 -6.999543 -1.094740 -1.432837 4 8 0 -0.861948 0.278082 -1.256838 5 7 0 -2.124853 2.034349 0.723249 6 7 0 1.547888 -1.024374 0.235682 7 7 0 -1.821436 2.733856 -0.390101 8 7 0 -3.503586 3.733386 0.726733 9 7 0 8.642988 0.946304 -1.673464 10 6 0 -1.552122 -0.212986 -0.137294 11 6 0 -0.886016 -1.565468 0.263595 12 6 0 -1.425671 0.802117 1.021584 13 6 0 -3.028446 -0.454667 -0.474033 14 6 0 -0.803076 -2.517093 -0.931034 15 6 0 0.477281 -1.386064 0.874179 16 6 0 -3.962272 -0.887638 0.467551 17 6 0 -3.505735 -0.250977 -1.770248 18 6 0 2.648439 -0.970075 1.060241 19 6 0 -5.297760 -1.109824 0.177546 20 6 0 -4.837578 -0.460821 -2.112662 21 6 0 -3.129670 2.640716 1.372367 22 6 0 2.400715 -1.306915 2.367881 23 6 0 -5.712825 -0.887151 -1.126589 24 6 0 3.943323 -0.567490 0.493729 25 6 0 -2.678070 3.740850 -0.344495 26 6 0 5.121890 -0.592220 1.253817 27 6 0 4.010147 -0.145536 -0.841787 28 6 0 6.330837 -0.203705 0.702304 29 6 0 5.214324 0.244624 -1.404744 30 6 0 6.383959 0.218525 -0.633800 31 6 0 7.629351 0.619684 -1.207283 32 1 0 -1.529996 -2.010453 1.028555 33 1 0 -0.367236 1.031191 1.170282 34 1 0 -1.840338 0.404088 1.947712 35 1 0 -0.145411 -2.104206 -1.697329 36 1 0 -1.793411 -2.677830 -1.364708 37 1 0 -0.405296 -3.484063 -0.612466 38 1 0 -1.056709 1.232922 -1.319118 39 1 0 -2.797714 0.074450 -2.524075 40 1 0 -5.986094 -1.444457 0.944367 41 1 0 -5.195991 -0.299714 -3.123045 42 1 0 -3.544017 2.261806 2.296361 43 1 0 3.083538 -1.339264 3.204861 44 1 0 -2.698167 4.503517 -1.110913 45 1 0 5.101926 -0.923675 2.286732 46 1 0 3.099328 -0.127585 -1.429632 47 1 0 7.236913 -0.227435 1.298216 48 1 0 5.255686 0.571017 -2.438510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601757 4.267222 6.291716 0.000000 5 N 5.064515 3.604555 6.180817 2.932601 0.000000 6 N 2.560083 5.329920 8.709046 3.119505 4.804428 7 N 5.922072 4.727472 6.523667 2.775370 1.349415 8 N 7.145090 4.948477 6.340051 4.780370 2.188069 9 N 9.346513 12.841576 15.776962 9.537499 11.084875 10 C 3.853947 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662099 2.957582 6.378895 2.404912 1.447845 13 C 5.010129 2.369816 4.135046 2.417317 2.906056 14 C 3.915740 4.091195 6.377389 2.814714 5.019897 15 C 1.747558 4.142858 7.830076 3.017308 4.300360 16 C 5.223596 1.350839 3.588785 3.734225 3.461141 17 C 6.249760 3.613636 3.610052 2.744650 3.653365 18 C 2.535651 6.251828 9.965668 4.387433 5.650172 19 C 6.530192 2.332842 2.342995 4.864172 4.500106 20 C 7.395308 4.108404 2.353318 4.133286 4.650499 21 C 5.946288 3.793661 6.066194 4.199681 1.341154 22 C 1.711045 6.001796 10.141761 5.127940 5.860855 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630076 11.123667 5.183638 6.606436 25 C 7.063477 5.353437 6.575906 4.015150 2.087647 26 C 4.700494 8.715665 12.425771 6.547299 7.726296 27 C 4.971126 8.060547 11.066327 4.908057 6.696227 28 C 6.074675 9.991039 13.529664 7.470375 8.746886 29 C 6.288426 9.423030 12.287116 6.078163 7.848247 30 C 6.761768 10.313821 13.471497 7.272887 8.805604 31 C 8.186360 11.704006 14.730739 8.498312 10.043541 32 H 2.768742 2.335918 6.067365 3.302529 4.099693 33 H 3.269575 3.890123 7.435274 2.588982 2.072530 34 H 3.396688 2.304290 6.347597 3.352948 2.058642 35 H 4.379239 4.948868 6.933117 2.526411 5.187005 36 H 4.785429 3.902678 5.441932 3.101076 5.164692 37 H 3.825423 4.598872 7.061583 3.844148 5.932442 38 H 5.198033 4.597160 6.383433 0.976489 2.440180 39 H 6.457640 4.490856 4.495906 2.322617 3.852150 40 H 6.933470 2.570279 2.607773 5.836893 5.201939 41 H 8.350777 5.192274 2.596473 4.753999 5.447358 42 H 5.850972 3.417574 6.092124 4.873796 2.130833 43 H 2.446576 6.811839 11.101196 6.171662 6.683337 44 H 7.998398 6.355029 7.067244 4.609479 3.128838 45 H 4.431604 8.686021 12.661359 7.040518 7.963713 46 H 4.900507 7.444342 10.145078 3.985741 6.049869 47 H 6.774614 10.846705 14.521967 8.507373 9.648259 48 H 7.112147 9.903603 12.408737 6.237595 8.161520 6 7 8 9 10 6 N 0.000000 7 N 5.086083 0.000000 8 N 6.956637 2.253000 0.000000 9 N 7.607158 10.693294 12.691258 0.000000 10 C 3.226069 2.969902 4.486491 10.375164 0.000000 11 C 2.493482 4.448204 5.928239 10.043063 1.560005 12 C 3.577117 2.425098 3.605136 10.424105 1.545775 13 C 4.665951 3.410365 4.382622 11.816248 1.533407 14 C 3.019349 5.376070 7.007812 10.088332 2.549510 15 C 1.297959 4.884285 6.486740 8.866183 2.552971 16 C 5.516732 4.293479 4.650960 12.916651 2.574843 17 C 5.491903 3.694711 4.702134 12.207961 2.546485 18 C 1.376248 5.983509 7.751205 6.861506 4.433056 19 C 6.846428 5.213532 5.193972 14.212612 3.864356 20 C 6.826895 4.719140 5.237659 13.560920 3.841579 21 C 6.050164 2.196917 1.323096 12.277768 3.593236 22 C 2.313745 6.462264 7.934656 7.770163 4.805986 23 C 7.388679 5.366285 5.446549 14.482748 4.329510 24 C 2.452231 6.701678 8.602806 5.392138 5.542903 25 C 6.395521 1.322852 1.352428 11.736353 4.116249 26 C 3.741236 7.872422 9.663722 4.830545 6.827990 27 C 2.827722 6.519377 8.600144 4.831875 5.607111 28 C 4.875227 8.733967 10.593260 3.508965 7.927550 29 C 4.212375 7.531779 9.628946 3.510029 6.899320 30 C 5.068370 8.585731 10.581533 2.591095 7.963297 31 C 6.462915 9.718791 11.720830 1.162525 9.281038 32 H 3.327817 4.960442 6.080940 10.933111 2.142564 33 H 2.960832 2.729206 4.163566 9.448716 2.159094 34 H 4.056060 3.300537 3.916810 11.104369 2.193421 35 H 2.787441 5.284387 7.157576 9.302802 2.826528 36 H 4.057024 5.498817 6.957191 11.052063 2.764096 37 H 3.253360 6.381019 7.967711 10.130415 3.498706 38 H 3.781100 1.923715 4.052781 9.710397 1.932044 39 H 5.263833 3.546745 4.945081 11.505361 2.707554 40 H 7.578891 6.048428 5.746326 15.052535 4.727222 41 H 7.568757 5.297088 5.826742 13.970368 4.711689 42 H 6.401006 3.226019 2.151956 12.884609 4.001864 43 H 3.357588 7.319346 8.675430 7.741405 5.824761 44 H 7.099288 2.102362 2.149127 11.899245 4.950430 45 H 4.104648 8.275017 9.908413 5.631970 7.117397 46 H 2.446317 5.786397 7.947042 5.651978 4.828397 47 H 5.842011 9.678499 11.461807 3.490787 8.905505 48 H 4.841935 7.678509 9.835862 3.492843 7.228866 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819906 4.485912 17 C 3.567538 3.637306 1.396233 3.625455 4.913840 18 C 3.671718 4.443032 5.903107 4.274506 2.218467 19 C 4.436045 4.400112 2.450218 4.838547 5.823461 20 C 4.741486 4.802044 2.440922 4.679926 6.166443 21 C 4.894419 2.531227 3.605667 6.109148 5.428926 22 C 3.911198 4.571844 6.186970 4.755171 2.436598 23 C 5.068611 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566017 7.039521 5.325336 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166254 6.698407 8.332609 6.601813 4.727231 27 C 5.216367 5.823943 7.054970 5.366504 4.118809 28 C 7.357298 7.827965 9.436257 7.675433 5.974248 29 C 6.578293 7.091360 8.324571 6.637815 5.503836 30 C 7.539263 8.004448 9.437801 7.695806 6.303773 31 C 8.913465 9.327087 10.736877 9.001195 7.714118 32 H 1.094479 2.814513 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119049 35 H 2.164246 4.180702 3.539679 1.090966 2.741556 36 H 2.170735 4.235523 2.694637 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778565 3.744698 39 H 3.756997 3.870879 2.129760 3.637644 4.940327 40 H 5.146736 5.084341 3.426255 5.615279 6.464020 41 H 5.625598 5.710280 3.426299 5.386964 7.024527 42 H 5.083811 2.871087 3.914093 6.384882 5.612521 43 H 4.945662 5.448410 7.188402 5.796436 3.496690 44 H 6.481184 4.457258 5.009819 7.274111 6.979342 45 H 6.352986 6.869387 8.599113 6.911010 4.857618 46 H 4.562619 5.229572 6.210457 4.602946 3.710316 47 H 8.297153 8.727935 10.419698 8.651793 6.871307 48 H 7.041764 7.527694 8.575432 6.965451 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637739 6.811947 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757867 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287113 6.820687 4.493858 4.968089 22 C 6.653920 7.288708 1.372862 8.006430 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912118 7.791933 1.469603 9.262381 9.160179 25 C 4.871498 4.318852 7.248296 5.537539 5.044197 26 C 9.122910 9.148624 2.509623 10.487868 10.513870 27 C 8.113233 7.573746 2.480287 9.413077 8.944092 28 C 10.318477 10.142677 3.778293 11.675645 11.520575 29 C 9.433845 8.741775 3.759709 10.716439 10.101462 30 C 10.463320 9.965841 4.270439 11.784962 11.338935 31 C 11.808591 11.183252 5.698990 13.115607 12.546376 32 H 2.737043 3.851310 4.306125 3.966282 4.817541 33 H 4.135217 4.487855 3.620976 5.466217 5.743499 34 H 2.891719 4.126243 4.777556 4.168835 5.120367 35 H 4.553589 3.838170 4.086079 5.572311 4.988953 36 H 3.356474 2.997687 5.341053 4.137348 3.839468 37 H 4.534307 4.626664 4.294577 5.495209 5.570970 38 H 4.016374 2.898828 4.923684 5.070994 4.218229 39 H 3.351364 1.084183 6.602950 3.866716 2.148679 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841887 2.165503 8.915400 3.400079 1.084108 42 H 3.665853 4.780466 7.093628 4.351193 5.340925 43 H 7.572336 8.327940 2.219235 8.914226 9.580804 44 H 5.757956 4.867453 7.953635 6.318829 5.497748 45 H 9.245021 9.539572 2.743361 10.613048 10.879460 46 H 7.351407 6.614991 2.666938 8.605748 7.973209 47 H 11.249339 11.172309 4.654271 12.615567 12.549179 48 H 9.774641 8.825233 4.627522 11.002008 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036200 8.844041 0.000000 24 C 7.816125 2.537485 9.796367 0.000000 25 C 2.088504 7.657086 5.589257 7.944008 0.000000 26 C 8.863079 3.026008 11.097044 1.402628 9.064738 27 C 7.977635 3.773730 9.755373 1.402182 7.751357 28 C 9.901561 4.408750 12.200892 2.424060 9.890182 29 C 9.114594 4.955439 10.989125 2.424701 8.696988 30 C 10.020022 5.215677 12.157201 2.801044 9.726810 31 C 11.247031 6.620591 13.427239 4.229614 10.804120 32 H 4.930571 4.211799 4.837614 5.685543 6.023356 33 H 3.203506 3.816089 6.126253 4.646980 3.869981 34 H 2.644977 4.592451 5.110263 6.042248 4.134003 35 H 6.390862 4.862547 5.727397 4.886714 6.512235 36 H 6.128956 5.779475 4.315673 6.388853 6.559185 37 H 6.991043 4.636393 5.931116 5.351687 7.578698 38 H 3.677382 5.656723 5.119687 5.614999 3.141401 39 H 4.677411 7.270700 3.372761 7.413556 4.267010 40 H 5.003097 8.507872 2.161973 9.978250 6.284234 41 H 5.755392 9.427336 2.144303 9.832590 5.512388 42 H 1.081213 6.934026 5.131885 8.204551 3.148262 43 H 7.602777 1.080661 9.815389 2.947049 8.461773 44 H 3.134151 8.477130 6.176383 8.508783 1.081417 45 H 9.016658 2.729469 11.340677 2.164275 9.445077 46 H 7.369878 4.037324 8.850018 2.145964 7.037090 47 H 10.756292 5.069346 13.191309 3.407429 10.805215 48 H 9.440372 5.897362 11.142514 3.408302 8.796432 26 27 28 29 30 26 C 0.000000 27 C 2.413929 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137530 8.072390 7.516127 8.388233 33 H 5.724766 4.959293 6.827017 6.197036 7.035181 34 H 7.067300 6.504733 8.287855 7.812339 8.621931 35 H 6.224133 4.673008 7.163235 5.859127 7.011337 36 H 7.682958 6.353523 8.740552 7.592805 8.705888 37 H 6.511188 5.540261 7.606896 6.790504 7.733279 38 H 6.937307 5.272667 7.792681 6.349009 7.540702 39 H 8.799833 7.016086 9.685936 8.091638 9.375341 40 H 11.144927 10.237303 12.381634 11.568089 12.580713 41 H 11.211653 9.485826 12.145381 10.565203 11.855807 42 H 9.183153 8.526937 10.302063 9.719863 10.551092 43 H 2.918822 4.319600 4.254084 5.319531 5.296678 44 H 9.628696 8.166248 10.342563 8.990663 10.053547 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872156 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352698 3.259401 0.000000 34 H 9.983761 2.602147 1.779798 0.000000 35 H 8.252675 3.058808 4.254776 4.738211 0.000000 36 H 9.984330 2.498497 4.713490 4.524660 1.776397 37 H 9.041577 2.475767 4.854602 4.871506 1.774393 38 H 8.708399 4.031755 2.590981 3.460233 3.479933 39 H 10.524016 4.309885 4.524473 4.584988 3.530548 40 H 13.938100 4.492689 6.144220 4.648776 6.444176 41 H 13.000186 5.796717 6.597033 6.121137 5.549524 42 H 11.824392 4.890379 3.588092 2.544640 6.823646 43 H 6.630905 5.145046 4.654719 5.372546 5.919688 44 H 11.034088 6.955124 4.763837 5.186171 7.107915 45 H 4.580172 6.837141 5.914363 7.076222 6.693351 46 H 4.596625 5.569427 4.485463 6.007447 3.808809 47 H 2.673788 8.950450 7.708669 9.122343 8.185002 48 H 2.674431 8.045496 6.697193 8.343881 6.072727 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979798 4.813901 0.000000 39 H 3.150841 4.694776 2.413521 0.000000 40 H 4.942836 6.142396 6.049014 4.950044 0.000000 41 H 4.508296 6.276451 4.768311 2.500099 4.298667 42 H 6.392813 7.164346 4.507438 5.345849 4.639829 43 H 6.815963 5.598581 6.650125 8.331172 9.347680 44 H 7.242564 8.325091 3.665314 4.650115 7.100214 45 H 7.997235 6.729817 7.455323 9.302926 11.181116 46 H 5.517868 4.920986 4.374453 6.001145 9.482348 47 H 9.728431 8.524066 8.818573 10.742197 13.283609 48 H 7.835677 7.198946 6.444957 8.069148 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217746 0.000000 43 H 10.472519 7.597207 0.000000 44 H 5.775710 4.165363 9.283970 0.000000 45 H 11.649125 9.214104 2.256007 10.091574 0.000000 46 H 8.468152 7.982872 4.790296 7.426954 4.295988 47 H 13.195828 11.109503 4.703401 11.264618 2.453585 48 H 10.510200 10.134719 6.341532 8.971669 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3330762534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3375 2812. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000496 -0.000003003 -0.000002143 2 9 0.000000396 -0.000001969 -0.000000510 3 9 -0.000000140 0.000001261 0.000000476 4 8 -0.000000107 0.000001232 0.000000427 5 7 0.000000129 -0.000000999 0.000002655 6 7 0.000000294 -0.000000294 -0.000001539 7 7 0.000000113 0.000000177 0.000003163 8 7 -0.000000233 -0.000000940 0.000004748 9 7 -0.000000310 0.000002135 -0.000000767 10 6 0.000000072 0.000000045 0.000000159 11 6 0.000000000 -0.000000372 -0.000001202 12 6 0.000000097 -0.000001007 0.000001363 13 6 -0.000000185 0.000000438 -0.000000121 14 6 -0.000000024 0.000000726 -0.000002589 15 6 0.000000246 -0.000000769 -0.000001045 16 6 -0.000000157 -0.000000792 0.000000371 17 6 -0.000000350 0.000001712 0.000000601 18 6 -0.000000254 -0.000001172 -0.000001672 19 6 0.000000556 -0.000000387 0.000000441 20 6 -0.000000486 0.000002055 0.000000703 21 6 0.000000270 -0.000001356 0.000003590 22 6 0.000000680 -0.000002319 -0.000001570 23 6 -0.000000414 0.000001098 -0.000000189 24 6 0.000000296 -0.000000361 -0.000001231 25 6 -0.000000346 0.000000227 0.000005155 26 6 0.000000487 -0.000001222 -0.000001442 27 6 -0.000000185 0.000001127 -0.000001368 28 6 0.000000154 -0.000000628 -0.000001139 29 6 -0.000000375 0.000001624 -0.000000755 30 6 -0.000000076 0.000000987 -0.000001262 31 6 -0.000000473 0.000001371 -0.000000699 32 1 0.000000329 -0.000001072 -0.000001744 33 1 0.000000204 -0.000001327 0.000001255 34 1 0.000000376 -0.000002166 0.000000892 35 1 -0.000000276 0.000001817 -0.000002106 36 1 -0.000000151 0.000001436 -0.000002337 37 1 -0.000000087 0.000000683 -0.000003494 38 1 -0.000000402 0.000001470 0.000001541 39 1 -0.000000488 0.000002563 0.000000816 40 1 0.000000142 -0.000001256 -0.000000212 41 1 -0.000000680 0.000003124 0.000000844 42 1 0.000000425 -0.000002509 0.000003218 43 1 0.000000767 -0.000003325 -0.000001968 44 1 -0.000000330 0.000000996 0.000005449 45 1 0.000000503 -0.000002260 -0.000002026 46 1 -0.000000244 0.000001584 -0.000000630 47 1 0.000000295 -0.000001144 -0.000001671 48 1 -0.000000556 0.000002760 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005449 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000088 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.02D-10 DEPred=-2.08D-11 R=-4.90D+00 Trust test=-4.90D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.27719066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48657 0.51343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 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1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 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0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 -0.00000 0.00000 -0.95745 D46 -3.04191 -0.00000 -0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 0.00000 1.14032 D48 -3.09215 -0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05437 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00001 0.00000 0.00001 1.12604 D55 -0.97613 0.00000 0.00001 0.00000 0.00001 -0.97612 D56 -3.06563 0.00000 0.00001 0.00000 0.00001 -3.06562 D57 -1.06837 0.00000 0.00001 0.00000 0.00001 -1.06837 D58 3.11265 0.00000 0.00001 0.00000 0.00001 3.11265 D59 1.02315 0.00000 0.00001 0.00000 0.00001 1.02316 D60 -3.11751 -0.00000 0.00001 0.00000 0.00001 -3.11750 D61 1.06351 0.00000 0.00001 0.00000 0.00001 1.06352 D62 -1.02599 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-0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 -0.00001 0.00000 -0.00000 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 0.00000 3.13942 D88 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D89 -3.05332 -0.00000 -0.00004 0.00000 -0.00004 -3.05336 D90 0.08878 -0.00000 -0.00004 0.00000 -0.00004 0.08874 D91 0.09217 -0.00000 -0.00004 0.00000 -0.00004 0.09213 D92 -3.04892 -0.00000 -0.00004 0.00000 -0.00004 -3.04896 D93 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 -0.00000 0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 -0.00000 0.00000 -0.00000 0.01130 D103 0.00403 0.00000 -0.00000 0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D105 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000023 0.000004 NO Predicted change in Energy=-1.915464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704291 2.570914 2 9 0 -3.564818 -1.109988 1.739309 3 9 0 -6.999553 -1.094719 -1.432814 4 8 0 -0.861949 0.278069 -1.256852 5 7 0 -2.124834 2.034346 0.723242 6 7 0 1.547883 -1.024379 0.235678 7 7 0 -1.821425 2.733847 -0.390114 8 7 0 -3.503557 3.733392 0.726737 9 7 0 8.642976 0.946348 -1.673444 10 6 0 -1.552120 -0.212993 -0.137303 11 6 0 -0.886020 -1.565478 0.263586 12 6 0 -1.425657 0.802111 1.021573 13 6 0 -3.028448 -0.454667 -0.474034 14 6 0 -0.803084 -2.517104 -0.931043 15 6 0 0.477278 -1.386080 0.874171 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505741 -0.250979 -1.770247 18 6 0 2.648435 -0.970089 1.060237 19 6 0 -5.297761 -1.109807 0.177559 20 6 0 -4.837588 -0.460816 -2.112654 21 6 0 -3.129639 2.640722 1.372370 22 6 0 2.400713 -1.306952 2.367872 23 6 0 -5.712832 -0.887136 -1.126575 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678052 3.740847 -0.344500 26 6 0 5.121878 -0.592189 1.253830 27 6 0 4.010146 -0.145556 -0.841791 28 6 0 6.330824 -0.203663 0.702322 29 6 0 5.214322 0.244615 -1.404744 30 6 0 6.383950 0.218547 -0.633789 31 6 0 7.629341 0.619717 -1.207266 32 1 0 -1.530002 -2.010459 1.028546 33 1 0 -0.367220 1.031178 1.170265 34 1 0 -1.840320 0.404084 1.947704 35 1 0 -0.145410 -2.104224 -1.697334 36 1 0 -1.793419 -2.677829 -1.364722 37 1 0 -0.405317 -3.484078 -0.612472 38 1 0 -1.056710 1.232910 -1.319135 39 1 0 -2.797722 0.074440 -2.524079 40 1 0 -5.986095 -1.444434 0.944384 41 1 0 -5.196005 -0.299711 -3.123036 42 1 0 -3.543978 2.261818 2.296371 43 1 0 3.083537 -1.339315 3.204850 44 1 0 -2.698153 4.503512 -1.110920 45 1 0 5.101911 -0.923625 2.286751 46 1 0 3.099332 -0.127628 -1.429644 47 1 0 7.236895 -0.227368 1.298242 48 1 0 5.255687 0.570993 -2.438515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709046 3.119504 4.804411 7 N 5.922094 4.727466 6.523661 2.775370 1.349415 8 N 7.145107 4.948473 6.340056 4.780374 2.188069 9 N 9.346513 12.841559 15.776963 9.537491 11.084835 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387436 5.650158 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395309 4.108404 2.353318 4.133287 4.650502 21 C 5.946302 3.793660 6.066202 4.199685 1.341154 22 C 1.711045 6.001787 10.141758 5.127950 5.860857 23 C 7.489514 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630063 11.123666 5.183637 6.606413 25 C 7.063497 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715647 12.425767 6.547294 7.726257 27 C 4.971127 8.060540 11.066332 4.908059 6.696214 28 C 6.074675 9.991021 13.529661 7.470369 8.746844 29 C 6.288427 9.423021 12.287121 6.078162 7.848227 30 C 6.761768 10.313806 13.471498 7.272881 8.805570 31 C 8.186359 11.703991 14.730740 8.498305 10.043504 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269598 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948876 6.933134 2.526415 5.187009 36 H 4.785422 3.902690 5.441939 3.101065 5.164690 37 H 3.825408 4.598872 7.061582 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350778 5.192275 2.596473 4.754000 5.447363 42 H 5.850981 3.417577 6.092139 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171675 6.683345 44 H 7.998419 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686001 12.661353 7.040512 7.963667 46 H 4.900508 7.444340 10.145085 3.985749 6.049873 47 H 6.774614 10.846684 14.521963 8.507364 9.648209 48 H 7.112148 9.903597 12.408744 6.237596 8.161507 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693259 12.691207 0.000000 10 C 3.226063 2.969900 4.486493 10.375152 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424073 1.545775 13 C 4.665948 3.410362 4.382626 11.816241 1.533407 14 C 3.019356 5.376068 7.007816 10.088345 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650959 12.916641 2.574844 17 C 5.491903 3.694709 4.702143 12.207960 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193972 14.212605 3.864356 20 C 6.826896 4.719137 5.237667 13.560923 3.841579 21 C 6.050145 2.196917 1.323096 12.277718 3.593239 22 C 2.313746 6.462274 7.934657 7.770163 4.805989 23 C 7.388678 5.366279 5.446553 14.482747 4.329510 24 C 2.452232 6.701662 8.602780 5.392138 5.542896 25 C 6.395508 1.322853 1.352428 11.736311 4.116249 26 C 3.741238 7.872391 9.663675 4.830544 6.827979 27 C 2.827721 6.519371 8.600131 4.831874 5.607108 28 C 4.875228 8.733931 10.593207 3.508965 7.927538 29 C 4.212374 7.531765 9.628924 3.510028 6.899315 30 C 5.068370 8.585704 10.581492 2.591095 7.963287 31 C 6.462915 9.718759 11.720783 1.162525 9.281027 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960809 2.729208 4.163566 9.448677 2.159093 34 H 4.056041 3.300537 3.916810 11.104335 2.193421 35 H 2.787443 5.284391 7.157586 9.302811 2.826532 36 H 4.057028 5.498808 6.957193 11.052073 2.764092 37 H 3.253378 6.381019 7.967712 10.130447 3.498705 38 H 3.781098 1.923717 4.052785 9.710384 1.932044 39 H 5.263834 3.546746 4.945092 11.505363 2.707553 40 H 7.578888 6.048421 5.746324 15.052527 4.727222 41 H 7.568760 5.297087 5.826753 13.970375 4.711690 42 H 6.400985 3.226019 2.151955 12.884554 4.001869 43 H 3.357589 7.319363 8.675437 7.741406 5.824766 44 H 7.099277 2.102362 2.149127 11.899204 4.950428 45 H 4.104651 8.274980 9.908356 5.631970 7.117384 46 H 2.446314 5.786408 7.947050 5.651977 4.828399 47 H 5.842013 9.678456 11.461742 3.490787 8.905491 48 H 4.841934 7.678503 9.835850 3.492843 7.228862 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443018 5.903105 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605673 6.109152 5.428922 22 C 3.911198 4.571845 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565996 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698375 8.332601 6.601829 4.727232 27 C 5.216367 5.823929 7.054970 5.366506 4.118809 28 C 7.357300 7.827930 9.436248 7.675450 5.974249 29 C 6.578292 7.091342 8.324570 6.637820 5.503836 30 C 7.539263 8.004420 9.437795 7.695817 6.303773 31 C 8.913465 9.327056 10.736871 9.001208 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615287 6.464017 41 H 5.625598 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352990 6.869350 8.599104 6.911030 4.857621 46 H 4.562617 5.229570 6.210462 4.602939 3.710315 47 H 8.297156 8.727896 10.419687 8.651812 6.871308 48 H 7.041763 7.527681 8.575433 6.965452 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287124 6.820669 4.493862 4.968100 22 C 6.653916 7.288711 1.372863 8.006425 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791935 1.469603 9.262376 9.160182 25 C 4.871493 4.318854 7.248287 5.537533 5.044198 26 C 9.122899 9.148622 2.509623 10.487859 10.513870 27 C 8.113231 7.573751 2.480287 9.413076 8.944098 28 C 10.318466 10.142675 3.778293 11.675635 11.520575 29 C 9.433841 8.741779 3.759709 10.716437 10.101468 30 C 10.463312 9.965841 4.270440 11.784956 11.338938 31 C 11.808582 11.183252 5.698990 13.115600 12.546378 32 H 2.737040 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466216 5.743500 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553602 3.838184 4.086077 5.572326 4.988970 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534306 4.626662 4.294590 5.495209 5.570968 38 H 4.016372 2.898824 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780480 7.093605 4.351204 5.340942 43 H 7.572332 8.327944 2.219236 8.914220 9.580806 44 H 5.757949 4.867452 7.953630 6.318820 5.497745 45 H 9.245007 9.539568 2.743363 10.613036 10.879457 46 H 7.351410 6.615000 2.666937 8.605751 7.973219 47 H 11.249325 11.172305 4.654272 12.615555 12.549177 48 H 9.774640 8.825239 4.627522 11.002009 10.151110 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816096 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943988 0.000000 26 C 8.863031 3.026007 11.097039 1.402629 9.064700 27 C 7.977618 3.773732 9.755376 1.402182 7.751350 28 C 9.901508 4.408750 12.200888 2.424060 9.890139 29 C 9.114569 4.955440 10.989128 2.424702 8.696972 30 C 10.019980 5.215678 12.157201 2.801044 9.726776 31 C 11.246984 6.620591 13.427238 4.229613 10.804082 32 H 4.930572 4.211798 4.837610 5.685544 6.023354 33 H 3.203504 3.816093 6.126253 4.646953 3.869983 34 H 2.644976 4.592445 5.110263 6.042223 4.134002 35 H 6.390870 4.862539 5.727413 4.886717 6.512242 36 H 6.128960 5.779473 4.315680 6.388859 6.559180 37 H 6.991045 4.636393 5.931115 5.351709 7.578699 38 H 3.677387 5.656738 5.119683 5.614998 3.141404 39 H 4.677423 7.270705 3.372761 7.413560 4.267016 40 H 5.003100 8.507865 2.161972 9.978244 6.284227 41 H 5.755405 9.427339 2.144303 9.832595 5.512391 42 H 1.081213 6.934016 5.131900 8.204517 3.148262 43 H 7.602779 1.080661 9.815387 2.947049 8.461787 44 H 3.134150 8.477141 6.176376 8.508766 1.081417 45 H 9.016600 2.729467 11.340670 2.164276 9.445030 46 H 7.369880 4.037326 8.850026 2.145964 7.037103 47 H 10.756229 5.069345 13.191303 3.407429 10.805161 48 H 9.440356 5.897364 11.142520 3.408303 8.796425 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516127 8.388234 33 H 5.724727 4.959275 6.826975 6.197012 7.035146 34 H 7.067265 6.504717 8.287818 7.812318 8.621900 35 H 6.224142 4.673006 7.163245 5.859127 7.011343 36 H 7.682971 6.353521 8.740566 7.592806 8.705896 37 H 6.511221 5.540274 7.606931 6.790522 7.733307 38 H 6.937297 5.272671 7.792669 6.349007 7.540693 39 H 8.799833 7.016093 9.685936 8.091645 9.375344 40 H 11.144916 10.237302 12.381623 11.568086 12.580706 41 H 11.211656 9.485835 12.145385 10.565213 11.855813 42 H 9.183099 8.526917 10.302005 9.719834 10.551045 43 H 2.918820 4.319603 4.254083 5.319533 5.296679 44 H 9.628660 8.166244 10.342522 8.990650 10.053516 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352661 3.259402 0.000000 34 H 9.983728 2.602147 1.779799 0.000000 35 H 8.252683 3.058808 4.254770 4.738210 0.000000 36 H 9.984338 2.498500 4.713485 4.524661 1.776397 37 H 9.041607 2.475764 4.854600 4.871503 1.774394 38 H 8.708387 4.031755 2.590986 3.460236 3.479937 39 H 10.524019 4.309880 4.524474 4.584989 3.530559 40 H 13.938093 4.492686 6.144220 4.648776 6.444191 41 H 13.000193 5.796712 6.597035 6.121139 5.549541 42 H 11.824341 4.890381 3.588089 2.544640 6.823655 43 H 6.630906 5.145044 4.654729 5.372544 5.919678 44 H 11.034051 6.955121 4.763838 5.186170 7.107922 45 H 4.580171 6.837145 5.914320 7.076181 6.693364 46 H 4.596625 5.569424 4.485459 6.007442 3.808798 47 H 2.673788 8.950454 7.708623 9.122300 8.185016 48 H 2.674431 8.045494 6.697174 8.343866 6.072724 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942850 6.142396 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768306 2.500100 4.298667 42 H 6.392822 7.164348 4.507443 5.345864 4.639839 43 H 6.815960 5.598577 6.650145 8.331179 9.347673 44 H 7.242556 8.325091 3.665314 4.650119 7.100204 45 H 7.997253 6.729857 7.455311 9.302925 11.181103 46 H 5.517858 4.920985 4.374467 6.001156 9.482351 47 H 9.728448 8.524107 8.818557 10.742196 13.283596 48 H 7.835673 7.198958 6.444959 8.069157 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775709 4.165362 9.283988 0.000000 45 H 11.649126 9.214040 2.256000 10.091530 0.000000 46 H 8.468165 7.982870 4.790299 7.426970 4.295989 47 H 13.195830 11.109434 4.703398 11.264567 2.453585 48 H 10.510212 10.134700 6.341536 8.971666 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333641953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000603 -0.000002722 -0.000001874 2 9 0.000000421 -0.000002008 -0.000000284 3 9 -0.000000238 0.000001272 0.000000399 4 8 -0.000000285 0.000001283 0.000000578 5 7 0.000000090 -0.000000888 0.000002737 6 7 0.000000106 -0.000000241 -0.000001334 7 7 -0.000000154 0.000000362 0.000003384 8 7 0.000000040 -0.000000933 0.000004803 9 7 -0.000000369 0.000002052 -0.000000722 10 6 -0.000000014 0.000000068 0.000000213 11 6 0.000000098 -0.000000317 -0.000001403 12 6 0.000000210 -0.000001191 0.000001238 13 6 -0.000000050 0.000000380 0.000000273 14 6 -0.000000108 0.000000958 -0.000002417 15 6 0.000000190 -0.000000941 -0.000001490 16 6 0.000000093 -0.000000645 -0.000000116 17 6 -0.000000354 0.000001753 0.000000570 18 6 0.000000300 -0.000001042 -0.000001495 19 6 0.000000054 -0.000000391 -0.000000018 20 6 -0.000000452 0.000002059 0.000000621 21 6 0.000000174 -0.000001577 0.000003561 22 6 0.000000531 -0.000002468 -0.000001817 23 6 -0.000000211 0.000000966 0.000000405 24 6 0.000000097 -0.000000416 -0.000001367 25 6 -0.000000218 0.000000266 0.000004647 26 6 0.000000275 -0.000001186 -0.000001641 27 6 -0.000000165 0.000001015 -0.000000868 28 6 0.000000180 -0.000000547 -0.000001504 29 6 -0.000000290 0.000001662 -0.000000719 30 6 -0.000000136 0.000000864 -0.000000994 31 6 -0.000000308 0.000001525 -0.000000836 32 1 0.000000292 -0.000001179 -0.000001730 33 1 0.000000200 -0.000001277 0.000001270 34 1 0.000000401 -0.000002151 0.000000904 35 1 -0.000000286 0.000001780 -0.000002120 36 1 -0.000000194 0.000001368 -0.000002390 37 1 -0.000000004 0.000000609 -0.000003541 38 1 -0.000000314 0.000001348 0.000001635 39 1 -0.000000528 0.000002582 0.000000755 40 1 0.000000261 -0.000001233 -0.000000197 41 1 -0.000000645 0.000003136 0.000000860 42 1 0.000000404 -0.000002600 0.000003251 43 1 0.000000726 -0.000003334 -0.000001977 44 1 -0.000000384 0.000001067 0.000005469 45 1 0.000000516 -0.000002304 -0.000001947 46 1 -0.000000299 0.000001620 -0.000000696 47 1 0.000000274 -0.000001172 -0.000001680 48 1 -0.000000532 0.000002766 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 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= 9.55D-12 DEPred=-1.92D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.05103027D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 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2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 -0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 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 0.000026 0.000004 NO Predicted change in Energy=-6.549626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704249 2.570929 2 9 0 -3.564825 -1.109994 1.739306 3 9 0 -6.999543 -1.094739 -1.432836 4 8 0 -0.861946 0.278078 -1.256839 5 7 0 -2.124850 2.034349 0.723246 6 7 0 1.547887 -1.024375 0.235683 7 7 0 -1.821435 2.733854 -0.390106 8 7 0 -3.503585 3.733386 0.726728 9 7 0 8.642985 0.946312 -1.673463 10 6 0 -1.552121 -0.212987 -0.137294 11 6 0 -0.886017 -1.565469 0.263598 12 6 0 -1.425669 0.802118 1.021582 13 6 0 -3.028446 -0.454667 -0.474033 14 6 0 -0.803078 -2.517096 -0.931030 15 6 0 0.477281 -1.386064 0.874181 16 6 0 -3.962272 -0.887635 0.467552 17 6 0 -3.505734 -0.250980 -1.770248 18 6 0 2.648439 -0.970076 1.060241 19 6 0 -5.297760 -1.109821 0.177547 20 6 0 -4.837578 -0.460823 -2.112662 21 6 0 -3.129667 2.640717 1.372363 22 6 0 2.400716 -1.306918 2.367881 23 6 0 -5.712825 -0.887150 -1.126589 24 6 0 3.943322 -0.567490 0.493730 25 6 0 -2.678069 3.740848 -0.344500 26 6 0 5.121892 -0.592231 1.253814 27 6 0 4.010144 -0.145523 -0.841782 28 6 0 6.330838 -0.203714 0.702302 29 6 0 5.214320 0.244640 -1.404740 30 6 0 6.383957 0.218529 -0.633799 31 6 0 7.629349 0.619690 -1.207281 32 1 0 -1.529997 -2.010451 1.028558 33 1 0 -0.367234 1.031191 1.170280 34 1 0 -1.840336 0.404090 1.947710 35 1 0 -0.145409 -2.104213 -1.697324 36 1 0 -1.793413 -2.677831 -1.364705 37 1 0 -0.405302 -3.484067 -0.612459 38 1 0 -1.056708 1.232919 -1.319122 39 1 0 -2.797713 0.074445 -2.524077 40 1 0 -5.986095 -1.444452 0.944368 41 1 0 -5.195990 -0.299718 -3.123046 42 1 0 -3.544014 2.261809 2.296359 43 1 0 3.083540 -1.339266 3.204861 44 1 0 -2.698167 4.503514 -1.110920 45 1 0 5.101930 -0.923697 2.286725 46 1 0 3.099323 -0.127563 -1.429624 47 1 0 7.236916 -0.227454 1.298210 48 1 0 5.255680 0.571043 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601759 4.267222 6.291716 0.000000 5 N 5.064519 3.604553 6.180817 2.932601 0.000000 6 N 2.560083 5.329919 8.709045 3.119504 4.804426 7 N 5.922076 4.727471 6.523666 2.775370 1.349415 8 N 7.145094 4.948474 6.340050 4.780371 2.188069 9 N 9.346512 12.841573 15.776960 9.537496 11.084869 10 C 3.853949 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662103 2.957582 6.378895 2.404912 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906056 14 C 3.915737 4.091195 6.377389 2.814715 5.019897 15 C 1.747558 4.142858 7.830075 3.017308 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249761 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251828 9.965667 4.387432 5.650171 19 C 6.530193 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946293 3.793659 6.066194 4.199682 1.341154 22 C 1.711045 6.001797 10.141762 5.127941 5.860857 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630075 11.123666 5.183636 6.606434 25 C 7.063481 5.353434 6.575904 4.015151 2.087647 26 C 4.700494 8.715666 12.425771 6.547300 7.726299 27 C 4.971126 8.060544 11.066325 4.908052 6.696216 28 C 6.074675 9.991040 13.529663 7.470375 8.746887 29 C 6.288426 9.423027 12.287114 6.078158 7.848236 30 C 6.761767 10.313819 13.471496 7.272884 8.805599 31 C 8.186359 11.704004 14.730737 8.498309 10.043535 32 H 2.768742 2.335917 6.067365 3.302529 4.099692 33 H 3.269580 3.890123 7.435274 2.588982 2.072530 34 H 3.396692 2.304289 6.347598 3.352949 2.058642 35 H 4.379236 4.948869 6.933119 2.526413 5.187007 36 H 4.785427 3.902679 5.441931 3.101075 5.164691 37 H 3.825420 4.598870 7.061581 3.844149 5.932442 38 H 5.198037 4.597159 6.383432 0.976490 2.440181 39 H 6.457641 4.490856 4.495906 2.322617 3.852151 40 H 6.933472 2.570279 2.607772 5.836893 5.201938 41 H 8.350778 5.192275 2.596473 4.754000 5.447360 42 H 5.850975 3.417572 6.092125 4.873797 2.130833 43 H 2.446576 6.811840 11.101197 6.171663 6.683339 44 H 7.998402 6.355026 7.067242 4.609480 3.128838 45 H 4.431603 8.686024 12.661359 7.040521 7.963722 46 H 4.900507 7.444338 10.145074 3.985732 6.049852 47 H 6.774614 10.846707 14.521968 8.507374 9.648264 48 H 7.112147 9.903599 12.408734 6.237588 8.161504 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.956636 2.253000 0.000000 9 N 7.607158 10.693287 12.691251 0.000000 10 C 3.226068 2.969902 4.486491 10.375161 0.000000 11 C 2.493482 4.448204 5.928239 10.043063 1.560005 12 C 3.577115 2.425098 3.605136 10.424099 1.545775 13 C 4.665950 3.410365 4.382621 11.816246 1.533407 14 C 3.019350 5.376070 7.007812 10.088335 2.549510 15 C 1.297959 4.884285 6.486740 8.866183 2.552972 16 C 5.516731 4.293478 4.650957 12.916649 2.574844 17 C 5.491902 3.694711 4.702134 12.207958 2.546485 18 C 1.376248 5.983509 7.751205 6.861506 4.433055 19 C 6.846427 5.213531 5.193969 14.212610 3.864356 20 C 6.826894 4.719140 5.237658 13.560918 3.841579 21 C 6.050162 2.196917 1.323096 12.277761 3.593236 22 C 2.313745 6.462267 7.934659 7.770163 4.805987 23 C 7.388678 5.366284 5.446547 14.482746 4.329510 24 C 2.452232 6.701676 8.602804 5.392138 5.542902 25 C 6.395519 1.322852 1.352428 11.736347 4.116249 26 C 3.741236 7.872426 9.663727 4.830544 6.827990 27 C 2.827723 6.519366 8.600132 4.831875 5.607106 28 C 4.875227 8.733969 10.593263 3.508965 7.927550 29 C 4.212376 7.531767 9.628934 3.510029 6.899316 30 C 5.068370 8.585726 10.581528 2.591095 7.963294 31 C 6.462915 9.718785 11.720824 1.162525 9.281035 32 H 3.327817 4.960441 6.080938 10.933111 2.142563 33 H 2.960829 2.729206 4.163567 9.448710 2.159093 34 H 4.056058 3.300537 3.916810 11.104364 2.193421 35 H 2.787440 5.284390 7.157579 9.302803 2.826530 36 H 4.057024 5.498815 6.957189 11.052065 2.764094 37 H 3.253364 6.381020 7.967710 10.130423 3.498706 38 H 3.781099 1.923716 4.052782 9.710394 1.932044 39 H 5.263831 3.546746 4.945082 11.505358 2.707554 40 H 7.578891 6.048426 5.746323 15.052534 4.727222 41 H 7.568756 5.297089 5.826742 13.970366 4.711690 42 H 6.401004 3.226019 2.151955 12.884602 4.001865 43 H 3.357589 7.319349 8.675434 7.741404 5.824762 44 H 7.099286 2.102362 2.149127 11.899238 4.950429 45 H 4.104647 8.275028 9.908425 5.631970 7.117399 46 H 2.446318 5.786377 7.947023 5.651977 4.828390 47 H 5.842011 9.678505 11.461814 3.490787 8.905507 48 H 4.841936 7.678491 9.835843 3.492843 7.228860 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819907 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913840 18 C 3.671718 4.443030 5.903106 4.274506 2.218467 19 C 4.436045 4.400112 2.450218 4.838547 5.823461 20 C 4.741486 4.802044 2.440923 4.679926 6.166444 21 C 4.894419 2.531227 3.605666 6.109148 5.428925 22 C 3.911198 4.571846 6.186971 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566015 7.039520 5.325337 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698410 8.332610 6.601811 4.727230 27 C 5.216368 5.823934 7.054966 5.366510 4.118810 28 C 7.357298 7.827965 9.436257 7.675432 5.974247 29 C 6.578294 7.091352 8.324568 6.637820 5.503837 30 C 7.539263 8.004444 9.437799 7.695808 6.303773 31 C 8.913465 9.327082 10.736875 9.001198 7.714118 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146782 2.577596 34 H 2.761544 1.089995 2.830885 4.230411 3.119049 35 H 2.164246 4.180703 3.539681 1.090966 2.741554 36 H 2.170735 4.235522 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219489 2.408447 2.729445 3.778566 3.744699 39 H 3.756997 3.870879 2.129760 3.637644 4.940326 40 H 5.146736 5.084341 3.426255 5.615279 6.464020 41 H 5.625598 5.710281 3.426299 5.386964 7.024527 42 H 5.083810 2.871087 3.914093 6.384881 5.612520 43 H 4.945662 5.448412 7.188403 5.796435 3.496690 44 H 6.481183 4.457258 5.009817 7.274111 6.979343 45 H 6.352985 6.869394 8.599115 6.911004 4.857617 46 H 4.562621 5.229558 6.210451 4.602955 3.710317 47 H 8.297152 8.727939 10.419699 8.651790 6.871306 48 H 7.041765 7.527682 8.575427 6.965459 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637739 6.811946 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736467 4.287114 6.820686 4.493857 4.968090 22 C 6.653921 7.288708 1.372863 8.006431 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912117 7.791932 1.469603 9.262380 9.160178 25 C 4.871496 4.318852 7.248296 5.537536 5.044197 26 C 9.122911 9.148624 2.509623 10.487868 10.513870 27 C 8.113230 7.573743 2.480287 9.413074 8.944089 28 C 10.318478 10.142676 3.778293 11.675645 11.520575 29 C 9.433842 8.741772 3.759709 10.716436 10.101459 30 C 10.463319 9.965839 4.270439 11.784961 11.338933 31 C 11.808589 11.183249 5.698989 13.115605 12.546374 32 H 2.737043 3.851310 4.306125 3.966281 4.817541 33 H 4.135217 4.487856 3.620975 5.466217 5.743500 34 H 2.891719 4.126243 4.777555 4.168835 5.120367 35 H 4.553591 3.838173 4.086077 5.572313 4.988956 36 H 3.356474 2.997685 5.341052 4.137348 3.839467 37 H 4.534305 4.626663 4.294579 5.495207 5.570968 38 H 4.016373 2.898827 4.923685 5.070992 4.218227 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665853 4.780467 7.093627 4.351193 5.340927 43 H 7.572337 8.327941 2.219235 8.914227 9.580804 44 H 5.757953 4.867452 7.953635 6.318826 5.497746 45 H 9.245023 9.539573 2.743361 10.613049 10.879461 46 H 7.351403 6.614986 2.666938 8.605744 7.973205 47 H 11.249340 11.172310 4.654271 12.615567 12.549180 48 H 9.774637 8.825228 4.627522 11.002004 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036200 8.844042 0.000000 24 C 7.816123 2.537485 9.796366 0.000000 25 C 2.088504 7.657089 5.589255 7.944006 0.000000 26 C 8.863083 3.026007 11.097044 1.402628 9.064743 27 C 7.977623 3.773730 9.755370 1.402182 7.751345 28 C 9.901563 4.408750 12.200891 2.424060 9.890186 29 C 9.114582 4.955438 10.989122 2.424701 8.696975 30 C 10.020017 5.215677 12.157200 2.801044 9.726805 31 C 11.247024 6.620590 13.427237 4.229613 10.804114 32 H 4.930570 4.211799 4.837614 5.685543 6.023355 33 H 3.203506 3.816091 6.126253 4.646977 3.869982 34 H 2.644977 4.592452 5.110263 6.042245 4.134003 35 H 6.390864 4.862544 5.727399 4.886713 6.512238 36 H 6.128954 5.779474 4.315673 6.388853 6.559183 37 H 6.991042 4.636393 5.931114 5.351691 7.578698 38 H 3.677384 5.656726 5.119686 5.614999 3.141402 39 H 4.677413 7.270700 3.372761 7.413554 4.267011 40 H 5.003096 8.507873 2.161973 9.978249 6.284231 41 H 5.755394 9.427337 2.144303 9.832589 5.512388 42 H 1.081213 6.934028 5.131886 8.204548 3.148262 43 H 7.602780 1.080661 9.815391 2.947048 8.461776 44 H 3.134150 8.477133 6.176380 8.508781 1.081417 45 H 9.016668 2.729469 11.340677 2.164275 9.445089 46 H 7.369860 4.037324 8.850015 2.145964 7.037070 47 H 10.756298 5.069346 13.191309 3.407429 10.805223 48 H 9.440355 5.897362 11.142510 3.408302 8.796413 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137531 8.072389 7.516128 8.388233 33 H 5.724769 4.959283 6.827017 6.197026 7.035176 34 H 7.067302 6.504725 8.287856 7.812331 8.621926 35 H 6.224128 4.673012 7.163231 5.859131 7.011337 36 H 7.682956 6.353527 8.740551 7.592809 8.705889 37 H 6.511187 5.540273 7.606897 6.790516 7.733286 38 H 6.937310 5.272660 7.792683 6.349002 7.540700 39 H 8.799832 7.016082 9.685935 8.091634 9.375339 40 H 11.144927 10.237301 12.381634 11.568087 12.580712 41 H 11.211653 9.485823 12.145381 10.565200 11.855805 42 H 9.183157 8.526926 10.302064 9.719852 10.551086 43 H 2.918822 4.319599 4.254084 5.319530 5.296677 44 H 9.628702 8.166235 10.342567 8.990650 10.053542 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352692 3.259400 0.000000 34 H 9.983756 2.602146 1.779798 0.000000 35 H 8.252676 3.058808 4.254776 4.738211 0.000000 36 H 9.984331 2.498498 4.713489 4.524659 1.776397 37 H 9.041584 2.475766 4.854602 4.871504 1.774393 38 H 8.708396 4.031755 2.590983 3.460235 3.479936 39 H 10.524014 4.309885 4.524473 4.584988 3.530550 40 H 13.938099 4.492689 6.144220 4.648777 6.444178 41 H 13.000184 5.796717 6.597033 6.121138 5.549527 42 H 11.824385 4.890377 3.588092 2.544640 6.823648 43 H 6.630904 5.145046 4.654721 5.372548 5.919685 44 H 11.034082 6.955122 4.763837 5.186171 7.107918 45 H 4.580171 6.837139 5.914372 7.076228 6.693342 46 H 4.596625 5.569429 4.485447 6.007435 3.808819 47 H 2.673788 8.950450 7.708673 9.122346 8.184997 48 H 2.674431 8.045497 6.697179 8.343870 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979796 4.813902 0.000000 39 H 3.150838 4.694776 2.413519 0.000000 40 H 4.942836 6.142393 6.049013 4.950044 0.000000 41 H 4.508294 6.276450 4.768309 2.500099 4.298667 42 H 6.392812 7.164344 4.507439 5.345851 4.639829 43 H 6.815963 5.598581 6.650128 8.331172 9.347682 44 H 7.242562 8.325091 3.665314 4.650115 7.100210 45 H 7.997229 6.729811 7.455330 9.302927 11.181118 46 H 5.517875 4.921003 4.374439 6.001139 9.482345 47 H 9.728427 8.524064 8.818578 10.742197 13.283610 48 H 7.835683 7.198962 6.444947 8.069143 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217749 0.000000 43 H 10.472520 7.597209 0.000000 44 H 5.775709 4.165363 9.283974 0.000000 45 H 11.649126 9.214114 2.256007 10.091586 0.000000 46 H 8.468149 7.982855 4.790295 7.426933 4.295988 47 H 13.195828 11.109508 4.703401 11.264627 2.453586 48 H 10.510196 10.134703 6.341531 8.971648 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331540222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2684 1945. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000531 -0.000002892 -0.000002031 2 9 0.000000396 -0.000001974 -0.000000468 3 9 -0.000000200 0.000001265 0.000000452 4 8 -0.000000187 0.000001251 0.000000485 5 7 0.000000118 -0.000000985 0.000002729 6 7 0.000000141 -0.000000246 -0.000001414 7 7 -0.000000010 0.000000287 0.000003169 8 7 -0.000000033 -0.000000959 0.000004745 9 7 -0.000000299 0.000002119 -0.000000761 10 6 0.000000071 0.000000045 0.000000150 11 6 0.000000065 -0.000000349 -0.000001275 12 6 0.000000145 -0.000001097 0.000001324 13 6 -0.000000144 0.000000434 0.000000005 14 6 -0.000000054 0.000000823 -0.000002518 15 6 0.000000325 -0.000000834 -0.000001280 16 6 0.000000013 -0.000000753 0.000000312 17 6 -0.000000398 0.000001725 0.000000542 18 6 -0.000000121 -0.000001134 -0.000001635 19 6 0.000000329 -0.000000394 0.000000288 20 6 -0.000000411 0.000002069 0.000000675 21 6 0.000000167 -0.000001377 0.000003584 22 6 0.000000642 -0.000002405 -0.000001629 23 6 -0.000000346 0.000001065 -0.000000037 24 6 0.000000237 -0.000000390 -0.000001267 25 6 -0.000000342 0.000000244 0.000004989 26 6 0.000000505 -0.000001190 -0.000001490 27 6 -0.000000145 0.000001102 -0.000001250 28 6 0.000000169 -0.000000523 -0.000001477 29 6 -0.000000143 0.000001636 -0.000000654 30 6 -0.000000014 0.000000970 -0.000001196 31 6 -0.000000708 0.000001334 -0.000000622 32 1 0.000000287 -0.000001115 -0.000001738 33 1 0.000000214 -0.000001301 0.000001260 34 1 0.000000377 -0.000002175 0.000000906 35 1 -0.000000282 0.000001804 -0.000002108 36 1 -0.000000181 0.000001406 -0.000002365 37 1 -0.000000055 0.000000655 -0.000003512 38 1 -0.000000366 0.000001410 0.000001600 39 1 -0.000000511 0.000002558 0.000000804 40 1 0.000000175 -0.000001248 -0.000000192 41 1 -0.000000662 0.000003124 0.000000868 42 1 0.000000429 -0.000002560 0.000003243 43 1 0.000000754 -0.000003334 -0.000001967 44 1 -0.000000345 0.000001013 0.000005457 45 1 0.000000486 -0.000002263 -0.000001988 46 1 -0.000000291 0.000001569 -0.000000656 47 1 0.000000240 -0.000001138 -0.000001665 48 1 -0.000000570 0.000002728 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000068 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 2.32D-11 DEPred=-6.55D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.01030724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30248 0.69752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.810490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704280 2.570918 2 9 0 -3.564820 -1.109989 1.739309 3 9 0 -6.999550 -1.094724 -1.432820 4 8 0 -0.861948 0.278071 -1.256848 5 7 0 -2.124838 2.034347 0.723242 6 7 0 1.547884 -1.024378 0.235679 7 7 0 -1.821427 2.733849 -0.390112 8 7 0 -3.503565 3.733389 0.726734 9 7 0 8.642978 0.946339 -1.673449 10 6 0 -1.552120 -0.212991 -0.137300 11 6 0 -0.886019 -1.565476 0.263590 12 6 0 -1.425660 0.802113 1.021575 13 6 0 -3.028447 -0.454667 -0.474034 14 6 0 -0.803083 -2.517103 -0.931038 15 6 0 0.477278 -1.386076 0.874175 16 6 0 -3.962272 -0.887630 0.467556 17 6 0 -3.505739 -0.250980 -1.770247 18 6 0 2.648436 -0.970086 1.060238 19 6 0 -5.297761 -1.109810 0.177556 20 6 0 -4.837585 -0.460818 -2.112656 21 6 0 -3.129647 2.640721 1.372367 22 6 0 2.400714 -1.306943 2.367875 23 6 0 -5.712830 -0.887140 -1.126579 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678057 3.740847 -0.344501 26 6 0 5.121883 -0.592203 1.253825 27 6 0 4.010145 -0.145544 -0.841788 28 6 0 6.330828 -0.203680 0.702315 29 6 0 5.214320 0.244625 -1.404742 30 6 0 6.383952 0.218543 -0.633792 31 6 0 7.629343 0.619711 -1.207270 32 1 0 -1.530001 -2.010456 1.028550 33 1 0 -0.367223 1.031182 1.170269 34 1 0 -1.840324 0.404086 1.947705 35 1 0 -0.145409 -2.104223 -1.697330 36 1 0 -1.793417 -2.677830 -1.364717 37 1 0 -0.405315 -3.484076 -0.612466 38 1 0 -1.056709 1.232911 -1.319132 39 1 0 -2.797719 0.074441 -2.524079 40 1 0 -5.986095 -1.444438 0.944380 41 1 0 -5.196001 -0.299713 -3.123039 42 1 0 -3.543988 2.261816 2.296367 43 1 0 3.083538 -1.339302 3.204853 44 1 0 -2.698157 4.503511 -1.110922 45 1 0 5.101917 -0.923650 2.286742 46 1 0 3.099329 -0.127605 -1.429637 47 1 0 7.236901 -0.227396 1.298232 48 1 0 5.255684 0.571012 -2.438510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064530 3.604550 6.180817 2.932603 0.000000 6 N 2.560083 5.329914 8.709045 3.119503 4.804415 7 N 5.922090 4.727467 6.523662 2.775370 1.349415 8 N 7.145104 4.948472 6.340052 4.780373 2.188069 9 N 9.346512 12.841563 15.776961 9.537491 11.084843 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300359 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133287 4.650502 21 C 5.946301 3.793658 6.066199 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127948 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123666 5.183636 6.606418 25 C 7.063494 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715653 12.425768 6.547296 7.726270 27 C 4.971127 8.060540 11.066329 4.908055 6.696212 28 C 6.074675 9.991026 13.529661 7.470370 8.746856 29 C 6.288426 9.423022 12.287118 6.078159 7.848227 30 C 6.761767 10.313809 13.471497 7.272881 8.805577 31 C 8.186359 11.703994 14.730738 8.498305 10.043511 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269594 3.890121 7.435274 2.588982 2.072530 34 H 3.396698 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933130 2.526415 5.187010 36 H 4.785423 3.902687 5.441937 3.101067 5.164690 37 H 3.825410 4.598871 7.061581 3.844150 5.932442 38 H 5.198050 4.597158 6.383429 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417574 6.092135 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171672 6.683344 44 H 7.998416 6.355022 7.067237 4.609480 3.128838 45 H 4.431604 8.686008 12.661355 7.040514 7.963684 46 H 4.900508 7.444338 10.145081 3.985742 6.049863 47 H 6.774614 10.846691 14.521964 8.507366 9.648225 48 H 7.112148 9.903596 12.408740 6.237592 8.161503 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956625 2.253001 0.000000 9 N 7.607158 10.693265 12.691218 0.000000 10 C 3.226064 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424079 1.545775 13 C 4.665948 3.410362 4.382624 11.816242 1.533407 14 C 3.019354 5.376069 7.007814 10.088343 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293474 4.650957 12.916643 2.574844 17 C 5.491902 3.694710 4.702140 12.207959 2.546485 18 C 1.376248 5.983505 7.751194 6.861506 4.433053 19 C 6.846425 5.213526 5.193969 14.212606 3.864356 20 C 6.826895 4.719138 5.237664 13.560921 3.841579 21 C 6.050149 2.196917 1.323096 12.277728 3.593238 22 C 2.313746 6.462273 7.934658 7.770163 4.805989 23 C 7.388678 5.366280 5.446550 14.482746 4.329510 24 C 2.452232 6.701665 8.602786 5.392137 5.542897 25 C 6.395511 1.322853 1.352428 11.736320 4.116249 26 C 3.741238 7.872402 9.663691 4.830544 6.827982 27 C 2.827722 6.519367 8.600129 4.831874 5.607106 28 C 4.875228 8.733942 10.593224 3.508965 7.927541 29 C 4.212375 7.531763 9.628924 3.510028 6.899314 30 C 5.068370 8.585709 10.581501 2.591095 7.963288 31 C 6.462915 9.718765 11.720793 1.162525 9.281028 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960814 2.729208 4.163567 9.448685 2.159093 34 H 4.056045 3.300537 3.916810 11.104342 2.193421 35 H 2.787442 5.284392 7.157584 9.302808 2.826532 36 H 4.057027 5.498810 6.957191 11.052070 2.764092 37 H 3.253375 6.381020 7.967711 10.130442 3.498705 38 H 3.781098 1.923717 4.052784 9.710386 1.932044 39 H 5.263833 3.546747 4.945089 11.505360 2.707553 40 H 7.578889 6.048422 5.746322 15.052529 4.727222 41 H 7.568759 5.297087 5.826749 13.970371 4.711690 42 H 6.400990 3.226019 2.151955 12.884566 4.001868 43 H 3.357589 7.319360 8.675437 7.741405 5.824765 44 H 7.099279 2.102362 2.149127 11.899212 4.950428 45 H 4.104650 8.274995 9.908378 5.631970 7.117389 46 H 2.446315 5.786395 7.947038 5.651977 4.828395 47 H 5.842012 9.678471 11.461764 3.490787 8.905495 48 H 4.841935 7.678496 9.835844 3.492842 7.228860 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443021 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566000 7.039518 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698385 8.332604 6.601824 4.727231 27 C 5.216367 5.823929 7.054968 5.366509 4.118810 28 C 7.357299 7.827940 9.436250 7.675445 5.974248 29 C 6.578293 7.091343 8.324568 6.637821 5.503836 30 C 7.539263 8.004425 9.437795 7.695815 6.303773 31 C 8.913465 9.327062 10.736871 9.001205 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180703 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083811 2.871087 3.914100 6.384886 5.612516 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352988 6.869364 8.599107 6.911021 4.857619 46 H 4.562618 5.229564 6.210457 4.602946 3.710316 47 H 8.297155 8.727909 10.419690 8.651806 6.871307 48 H 7.041764 7.527679 8.575430 6.965456 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820674 4.493859 4.968097 22 C 6.653918 7.288710 1.372863 8.006427 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791934 1.469603 9.262377 9.160180 25 C 4.871493 4.318853 7.248289 5.537533 5.044197 26 C 9.122903 9.148623 2.509623 10.487861 10.513870 27 C 8.113230 7.573748 2.480287 9.413075 8.944095 28 C 10.318469 10.142675 3.778293 11.675638 11.520575 29 C 9.433840 8.741776 3.759709 10.716436 10.101465 30 C 10.463313 9.965840 4.270439 11.784957 11.338936 31 C 11.808583 11.183250 5.698989 13.115601 12.546376 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743500 34 H 2.891718 4.126244 4.777543 4.168834 5.120368 35 H 4.553599 3.838182 4.086076 5.572323 4.988967 36 H 3.356482 2.997682 5.341054 4.137356 3.839468 37 H 4.534305 4.626661 4.294588 5.495207 5.570968 38 H 4.016372 2.898824 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780477 7.093611 4.351200 5.340938 43 H 7.572334 8.327943 2.219236 8.914223 9.580806 44 H 5.757949 4.867452 7.953631 6.318821 5.497744 45 H 9.245012 9.539569 2.743362 10.613040 10.879459 46 H 7.351407 6.614994 2.666938 8.605748 7.973214 47 H 11.249329 11.172306 4.654271 12.615558 12.549178 48 H 9.774638 8.825235 4.627522 11.002007 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816103 2.537486 9.796366 0.000000 25 C 2.088504 7.657093 5.589254 7.943993 0.000000 26 C 8.863046 3.026007 11.097041 1.402629 9.064713 27 C 7.977617 3.773731 9.755374 1.402182 7.751346 28 C 9.901524 4.408750 12.200888 2.424060 9.890153 29 C 9.114571 4.955439 10.989126 2.424701 8.696970 30 C 10.019989 5.215677 12.157200 2.801044 9.726783 31 C 11.246994 6.620590 13.427237 4.229613 10.804089 32 H 4.930570 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646959 3.869982 34 H 2.644976 4.592447 5.110263 6.042229 4.134002 35 H 6.390869 4.862539 5.727410 4.886715 6.512242 36 H 6.128957 5.779473 4.315678 6.388857 6.559180 37 H 6.991043 4.636393 5.931114 5.351705 7.578699 38 H 3.677386 5.656735 5.119683 5.614998 3.141403 39 H 4.677420 7.270704 3.372761 7.413557 4.267015 40 H 5.003098 8.507868 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832593 5.512390 42 H 1.081213 6.934020 5.131896 8.204525 3.148262 43 H 7.602780 1.080661 9.815389 2.947049 8.461785 44 H 3.134150 8.477139 6.176376 8.508770 1.081417 45 H 9.016622 2.729467 11.340672 2.164276 9.445050 46 H 7.369871 4.037325 8.850021 2.145964 7.037089 47 H 10.756250 5.069345 13.191304 3.407429 10.805180 48 H 9.440352 5.897364 11.142516 3.408302 8.796418 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137530 8.072392 7.516127 8.388234 33 H 5.724740 4.959275 6.826987 6.197014 7.035153 34 H 7.067276 6.504718 8.287829 7.812320 8.621906 35 H 6.224137 4.673008 7.163240 5.859129 7.011341 36 H 7.682966 6.353524 8.740561 7.592808 8.705894 37 H 6.511212 5.540277 7.606922 6.790523 7.733303 38 H 6.937301 5.272666 7.792673 6.349004 7.540694 39 H 8.799833 7.016089 9.685935 8.091641 9.375341 40 H 11.144920 10.237301 12.381627 11.568086 12.580707 41 H 11.211655 9.485831 12.145383 10.565208 11.855810 42 H 9.183117 8.526917 10.302022 9.719837 10.551056 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628673 8.166239 10.342536 8.990647 10.053522 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259401 0.000000 34 H 9.983735 2.602146 1.779798 0.000000 35 H 8.252681 3.058808 4.254772 4.738210 0.000000 36 H 9.984336 2.498500 4.713486 4.524660 1.776397 37 H 9.041602 2.475765 4.854601 4.871503 1.774394 38 H 8.708388 4.031755 2.590985 3.460236 3.479938 39 H 10.524016 4.309881 4.524474 4.584989 3.530557 40 H 13.938094 4.492687 6.144220 4.648776 6.444188 41 H 13.000190 5.796713 6.597034 6.121139 5.549538 42 H 11.824352 4.890379 3.588090 2.544640 6.823653 43 H 6.630905 5.145045 4.654727 5.372546 5.919679 44 H 11.034058 6.955120 4.763838 5.186170 7.107922 45 H 4.580171 6.837143 5.914336 7.076195 6.693356 46 H 4.596624 5.569426 4.485452 6.007438 3.808806 47 H 2.673788 8.950453 7.708638 9.122314 8.185009 48 H 2.674431 8.045496 6.697173 8.343864 6.072729 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942847 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345860 4.639835 43 H 6.815961 5.598578 6.650141 8.331177 9.347676 44 H 7.242557 8.325091 3.665314 4.650117 7.100204 45 H 7.997245 6.729843 7.455318 9.302926 11.181108 46 H 5.517864 4.920995 4.374456 6.001149 9.482348 47 H 9.728442 8.524095 8.818564 10.742195 13.283600 48 H 7.835677 7.198964 6.444953 8.069151 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472522 7.597204 0.000000 44 H 5.775708 4.165362 9.283985 0.000000 45 H 11.649126 9.214063 2.256002 10.091548 0.000000 46 H 8.468159 7.982862 4.790298 7.426955 4.295989 47 H 13.195829 11.109456 4.703399 11.264585 2.453585 48 H 10.510207 10.134697 6.341534 8.971656 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333463460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3375 2812. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000621 -0.000002715 -0.000001907 2 9 0.000000406 -0.000001998 -0.000000341 3 9 -0.000000281 0.000001264 0.000000389 4 8 -0.000000286 0.000001301 0.000000580 5 7 0.000000069 -0.000000834 0.000002707 6 7 0.000000126 -0.000000205 -0.000001360 7 7 -0.000000191 0.000000300 0.000003456 8 7 -0.000000007 -0.000000885 0.000004823 9 7 -0.000000367 0.000002062 -0.000000722 10 6 -0.000000058 0.000000065 0.000000207 11 6 0.000000094 -0.000000318 -0.000001407 12 6 0.000000175 -0.000001131 0.000001242 13 6 -0.000000107 0.000000362 0.000000266 14 6 -0.000000113 0.000000940 -0.000002418 15 6 0.000000167 -0.000000979 -0.000001435 16 6 0.000000126 -0.000000641 -0.000000105 17 6 -0.000000310 0.000001747 0.000000630 18 6 0.000000308 -0.000001065 -0.000001447 19 6 0.000000113 -0.000000388 0.000000033 20 6 -0.000000449 0.000002066 0.000000599 21 6 0.000000264 -0.000001675 0.000003561 22 6 0.000000534 -0.000002470 -0.000001820 23 6 -0.000000195 0.000000974 0.000000394 24 6 0.000000112 -0.000000415 -0.000001353 25 6 -0.000000171 0.000000259 0.000004601 26 6 0.000000266 -0.000001193 -0.000001616 27 6 -0.000000175 0.000001011 -0.000000881 28 6 0.000000161 -0.000000564 -0.000001450 29 6 -0.000000317 0.000001660 -0.000000750 30 6 -0.000000123 0.000000874 -0.000001020 31 6 -0.000000279 0.000001526 -0.000000848 32 1 0.000000298 -0.000001172 -0.000001737 33 1 0.000000208 -0.000001283 0.000001274 34 1 0.000000408 -0.000002160 0.000000904 35 1 -0.000000282 0.000001784 -0.000002125 36 1 -0.000000189 0.000001372 -0.000002387 37 1 -0.000000005 0.000000614 -0.000003540 38 1 -0.000000305 0.000001344 0.000001624 39 1 -0.000000536 0.000002577 0.000000751 40 1 0.000000249 -0.000001233 -0.000000199 41 1 -0.000000648 0.000003135 0.000000855 42 1 0.000000401 -0.000002590 0.000003250 43 1 0.000000711 -0.000003332 -0.000001998 44 1 -0.000000389 0.000001085 0.000005459 45 1 0.000000516 -0.000002297 -0.000001971 46 1 -0.000000298 0.000001620 -0.000000694 47 1 0.000000284 -0.000001171 -0.000001674 48 1 -0.000000532 0.000002769 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 1.73D-11 DEPred=-1.81D-11 R=-9.54D-01 Trust test=-9.54D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.28616211D-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: 0.76295 0.23705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 0.00000 1.89154 A36 1.98250 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0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 -0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 0.00000 2.12287 A68 2.15785 0.00000 -0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 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0.00000 -0.72663 D7 1.39527 0.00000 0.00000 -0.00000 0.00000 1.39527 D8 3.10393 -0.00000 -0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 -0.00000 0.00000 0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 0.00000 0.00000 1.09768 D12 -3.12506 0.00000 -0.00000 0.00000 0.00000 -3.12506 D13 2.10650 -0.00000 -0.00000 0.00000 0.00000 2.10650 D14 -2.09126 -0.00000 -0.00000 0.00000 0.00000 -2.09126 D15 -0.03081 -0.00000 -0.00000 0.00000 0.00000 -0.03081 D16 -0.00585 0.00000 -0.00000 0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 -0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 0.00000 0.00000 -3.13471 D24 0.00483 0.00000 0.00000 -0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 -0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D28 -0.00821 0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 -0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 -0.00000 0.00000 0.00000 -0.91896 D31 1.24783 -0.00000 -0.00000 0.00000 0.00000 1.24783 D32 -2.98658 0.00000 -0.00000 0.00000 0.00000 -2.98658 D33 -2.98953 0.00000 -0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 -0.00000 -0.00000 0.00000 0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 0.00000 0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 0.00000 0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 -0.00000 0.00000 0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 -0.00000 0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 -0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 -0.00000 0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 -0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 -0.00000 0.00000 0.00000 -3.09214 D49 0.05438 -0.00000 -0.00000 0.00000 0.00000 0.05438 D50 1.13061 0.00000 -0.00000 0.00000 0.00000 1.13061 D51 -2.00606 0.00000 -0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 -0.00000 -0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 -0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 -0.00000 0.00000 0.00000 1.12604 D55 -0.97612 0.00000 -0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 0.00000 -0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 -0.00000 -0.00000 0.00000 0.00000 -1.06837 D58 3.11265 -0.00000 -0.00000 0.00000 0.00000 3.11265 D59 1.02316 -0.00000 -0.00000 0.00000 0.00000 1.02316 D60 -3.11750 0.00000 -0.00000 0.00000 0.00000 -3.11750 D61 1.06352 0.00000 -0.00000 0.00000 0.00000 1.06352 D62 -1.02598 0.00000 -0.00000 0.00000 0.00000 -1.02598 D63 1.92544 0.00000 -0.00000 0.00000 0.00000 1.92544 D64 -1.24355 0.00000 -0.00000 0.00000 0.00000 -1.24355 D65 -2.17936 0.00000 -0.00000 0.00000 0.00000 -2.17936 D66 0.93483 -0.00000 -0.00000 0.00000 0.00000 0.93484 D67 -0.11275 0.00000 -0.00000 0.00000 0.00000 -0.11275 D68 3.00145 -0.00000 -0.00000 0.00000 0.00000 3.00145 D69 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 -0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 -0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 -0.00000 0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 -0.00000 0.00000 0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 0.00000 -0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 -0.00000 -0.00000 0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 0.00000 -0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D89 -3.05334 0.00000 0.00001 0.00000 0.00001 -3.05333 D90 0.08876 0.00000 0.00001 0.00000 0.00001 0.08877 D91 0.09215 0.00000 0.00001 0.00000 0.00001 0.09216 D92 -3.04894 0.00000 0.00001 0.00000 0.00001 -3.04893 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13706 D102 0.01130 0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D112 -0.00553 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.853827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704281 2.570919 2 9 0 -3.564820 -1.109986 1.739310 3 9 0 -6.999550 -1.094725 -1.432818 4 8 0 -0.861948 0.278068 -1.256850 5 7 0 -2.124837 2.034347 0.723239 6 7 0 1.547884 -1.024378 0.235680 7 7 0 -1.821426 2.733848 -0.390116 8 7 0 -3.503563 3.733391 0.726728 9 7 0 8.642976 0.946344 -1.673447 10 6 0 -1.552120 -0.212992 -0.137301 11 6 0 -0.886019 -1.565476 0.263591 12 6 0 -1.425659 0.802113 1.021574 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803083 -2.517105 -0.931036 15 6 0 0.477278 -1.386076 0.874176 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505739 -0.250982 -1.770247 18 6 0 2.648436 -0.970086 1.060239 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837586 -0.460821 -2.112656 21 6 0 -3.129645 2.640723 1.372364 22 6 0 2.400714 -1.306943 2.367875 23 6 0 -5.712831 -0.887141 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678055 3.740846 -0.344506 26 6 0 5.121884 -0.592215 1.253822 27 6 0 4.010142 -0.145531 -0.841784 28 6 0 6.330830 -0.203690 0.702313 29 6 0 5.214317 0.244639 -1.404738 30 6 0 6.383951 0.218545 -0.633790 31 6 0 7.629341 0.619714 -1.207269 32 1 0 -1.530002 -2.010456 1.028552 33 1 0 -0.367222 1.031182 1.170266 34 1 0 -1.840323 0.404088 1.947704 35 1 0 -0.145409 -2.104226 -1.697328 36 1 0 -1.793418 -2.677832 -1.364715 37 1 0 -0.405315 -3.484078 -0.612463 38 1 0 -1.056709 1.232909 -1.319135 39 1 0 -2.797719 0.074437 -2.524079 40 1 0 -5.986095 -1.444436 0.944382 41 1 0 -5.196001 -0.299717 -3.123038 42 1 0 -3.543986 2.261820 2.296364 43 1 0 3.083539 -1.339302 3.204853 44 1 0 -2.698155 4.503510 -1.110928 45 1 0 5.101920 -0.923672 2.286735 46 1 0 3.099324 -0.127584 -1.429630 47 1 0 7.236904 -0.227415 1.298226 48 1 0 5.255679 0.571035 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180818 2.932603 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804414 7 N 5.922092 4.727467 6.523662 2.775370 1.349415 8 N 7.145106 4.948472 6.340053 4.780373 2.188069 9 N 9.346512 12.841561 15.776961 9.537490 11.084839 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387434 5.650161 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793659 6.066200 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127949 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630066 11.123666 5.183636 6.606417 25 C 7.063495 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715654 12.425769 6.547298 7.726274 27 C 4.971127 8.060538 11.066328 4.908052 6.696203 28 C 6.074675 9.991027 13.529662 7.470372 8.746859 29 C 6.288426 9.423019 12.287117 6.078156 7.848218 30 C 6.761767 10.313808 13.471497 7.272880 8.805574 31 C 8.186359 11.703993 14.730738 8.498304 10.043508 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948875 6.933131 2.526415 5.187009 36 H 4.785423 3.902688 5.441937 3.101067 5.164690 37 H 3.825409 4.598871 7.061581 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417575 6.092136 4.873800 2.130833 43 H 2.446576 6.811834 11.101193 6.171673 6.683344 44 H 7.998417 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686010 12.661356 7.040518 7.963694 46 H 4.900508 7.444334 10.145080 3.985735 6.049847 47 H 6.774614 10.846692 14.521965 8.507369 9.648232 48 H 7.112147 9.903593 12.408739 6.237587 8.161489 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693261 12.691213 0.000000 10 C 3.226063 2.969900 4.486493 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424076 1.545775 13 C 4.665948 3.410362 4.382624 11.816241 1.533407 14 C 3.019355 5.376069 7.007815 10.088344 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293474 4.650958 12.916642 2.574844 17 C 5.491902 3.694710 4.702140 12.207958 2.546485 18 C 1.376248 5.983504 7.751194 6.861506 4.433053 19 C 6.846425 5.213526 5.193970 14.212605 3.864356 20 C 6.826895 4.719138 5.237665 13.560920 3.841579 21 C 6.050148 2.196917 1.323096 12.277724 3.593238 22 C 2.313746 6.462274 7.934659 7.770163 4.805989 23 C 7.388678 5.366280 5.446551 14.482746 4.329510 24 C 2.452232 6.701664 8.602785 5.392137 5.542897 25 C 6.395509 1.322853 1.352428 11.736314 4.116249 26 C 3.741237 7.872407 9.663696 4.830544 6.827984 27 C 2.827722 6.519357 8.600118 4.831874 5.607103 28 C 4.875227 8.733946 10.593228 3.508965 7.927542 29 C 4.212375 7.531753 9.628913 3.510028 6.899311 30 C 5.068370 8.585705 10.581497 2.591095 7.963287 31 C 6.462915 9.718761 11.720788 1.162525 9.281027 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448682 2.159093 34 H 4.056044 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284392 7.157584 9.302810 2.826532 36 H 4.057027 5.498809 6.957191 11.052072 2.764092 37 H 3.253376 6.381019 7.967711 10.130444 3.498705 38 H 3.781097 1.923717 4.052784 9.710384 1.932044 39 H 5.263833 3.546747 4.945089 11.505360 2.707553 40 H 7.578889 6.048422 5.746323 15.052528 4.727222 41 H 7.568759 5.297088 5.826750 13.970371 4.711690 42 H 6.400988 3.226019 2.151955 12.884561 4.001868 43 H 3.357589 7.319361 8.675438 7.741404 5.824766 44 H 7.099278 2.102362 2.149127 11.899206 4.950428 45 H 4.104649 8.275006 9.908390 5.631970 7.117392 46 H 2.446316 5.786378 7.947020 5.651977 4.828389 47 H 5.842012 9.678478 11.461772 3.490787 8.905498 48 H 4.841935 7.678480 9.835827 3.492842 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.565999 7.039518 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698389 8.332605 6.601821 4.727231 27 C 5.216368 5.823922 7.054966 5.366513 4.118810 28 C 7.357299 7.827942 9.436251 7.675443 5.974248 29 C 6.578293 7.091336 8.324566 6.637825 5.503836 30 C 7.539263 8.004423 9.437795 7.695816 6.303773 31 C 8.913465 9.327060 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612515 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869371 8.599109 6.911016 4.857619 46 H 4.562619 5.229552 6.210453 4.602954 3.710316 47 H 8.297154 8.727913 10.419692 8.651802 6.871307 48 H 7.041765 7.527669 8.575427 6.965462 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820673 4.493860 4.968097 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791934 1.469603 9.262376 9.160180 25 C 4.871493 4.318854 7.248289 5.537533 5.044198 26 C 9.122904 9.148624 2.509623 10.487862 10.513871 27 C 8.113228 7.573746 2.480287 9.413073 8.944093 28 C 10.318470 10.142676 3.778293 11.675638 11.520575 29 C 9.433838 8.741774 3.759709 10.716435 10.101464 30 C 10.463312 9.965839 4.270439 11.784956 11.338936 31 C 11.808583 11.183250 5.698989 13.115600 12.546376 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743500 34 H 2.891718 4.126244 4.777542 4.168834 5.120368 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356482 2.997682 5.341054 4.137356 3.839468 37 H 4.534306 4.626661 4.294588 5.495207 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780477 7.093610 4.351201 5.340938 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757950 4.867452 7.953631 6.318821 5.497745 45 H 9.245014 9.539571 2.743362 10.613041 10.879460 46 H 7.351403 6.614991 2.666938 8.605746 7.973212 47 H 11.249330 11.172308 4.654271 12.615560 12.549179 48 H 9.774635 8.825232 4.627522 11.002004 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816101 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943991 0.000000 26 C 8.863051 3.026007 11.097041 1.402629 9.064718 27 C 7.977607 3.773731 9.755372 1.402182 7.751335 28 C 9.901527 4.408750 12.200889 2.424060 9.890157 29 C 9.114561 4.955439 10.989124 2.424701 8.696959 30 C 10.019985 5.215677 12.157199 2.801044 9.726780 31 C 11.246989 6.620590 13.427236 4.229613 10.804085 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646958 3.869982 34 H 2.644976 4.592447 5.110263 6.042227 4.134002 35 H 6.390869 4.862539 5.727410 4.886715 6.512242 36 H 6.128958 5.779473 4.315678 6.388857 6.559180 37 H 6.991044 4.636392 5.931114 5.351706 7.578699 38 H 3.677386 5.656736 5.119683 5.614997 3.141403 39 H 4.677421 7.270704 3.372761 7.413558 4.267015 40 H 5.003099 8.507868 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832593 5.512391 42 H 1.081213 6.934021 5.131897 8.204523 3.148262 43 H 7.602780 1.080661 9.815389 2.947049 8.461786 44 H 3.134150 8.477140 6.176376 8.508769 1.081417 45 H 9.016632 2.729468 11.340673 2.164275 9.445061 46 H 7.369854 4.037325 8.850019 2.145964 7.037070 47 H 10.756257 5.069345 13.191306 3.407429 10.805188 48 H 9.440337 5.897363 11.142514 3.408302 8.796400 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724744 4.959266 6.826990 6.197006 7.035150 34 H 7.067279 6.504711 8.287830 7.812314 8.621904 35 H 6.224134 4.673013 7.163238 5.859133 7.011342 36 H 7.682964 6.353527 8.740559 7.592812 8.705895 37 H 6.511208 5.540284 7.606920 6.790530 7.733305 38 H 6.937305 5.272660 7.792675 6.348998 7.540693 39 H 8.799834 7.016087 9.685936 8.091639 9.375341 40 H 11.144920 10.237300 12.381627 11.568084 12.580706 41 H 11.211655 9.485830 12.145384 10.565208 11.855810 42 H 9.183121 8.526908 10.302025 9.719827 10.551052 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628679 8.166227 10.342540 8.990635 10.053518 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259402 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252682 3.058808 4.254772 4.738210 0.000000 36 H 9.984337 2.498500 4.713486 4.524660 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479938 39 H 10.524016 4.309881 4.524474 4.584989 3.530558 40 H 13.938093 4.492687 6.144220 4.648776 6.444189 41 H 13.000190 5.796713 6.597035 6.121139 5.549539 42 H 11.824348 4.890380 3.588090 2.544640 6.823654 43 H 6.630904 5.145045 4.654728 5.372546 5.919679 44 H 11.034053 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914345 7.076202 6.693350 46 H 4.596624 5.569427 4.485437 6.007427 3.808815 47 H 2.673788 8.950452 7.708643 9.122318 8.185006 48 H 2.674431 8.045497 6.697161 8.343856 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694774 2.413517 0.000000 40 H 4.942847 6.142394 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639836 43 H 6.815961 5.598577 6.650142 8.331178 9.347676 44 H 7.242556 8.325091 3.665314 4.650118 7.100205 45 H 7.997240 6.729834 7.455324 9.302928 11.181109 46 H 5.517871 4.921007 4.374444 6.001146 9.482346 47 H 9.728438 8.524090 8.818568 10.742197 13.283601 48 H 7.835683 7.198973 6.444944 8.069149 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649127 9.214073 2.256004 10.091561 0.000000 46 H 8.468157 7.982847 4.790297 7.426935 4.295989 47 H 13.195831 11.109463 4.703399 11.264594 2.453585 48 H 10.510205 10.134683 6.341533 8.971638 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333935105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2527 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000676 -0.000002707 -0.000001950 2 9 0.000000403 -0.000002000 -0.000000344 3 9 -0.000000320 0.000001262 0.000000369 4 8 -0.000000287 0.000001331 0.000000576 5 7 0.000000061 -0.000000745 0.000002613 6 7 0.000000183 -0.000000176 -0.000001451 7 7 -0.000000258 0.000000202 0.000003635 8 7 -0.000000118 -0.000000778 0.000004856 9 7 -0.000000311 0.000002080 -0.000000748 10 6 -0.000000132 0.000000070 0.000000250 11 6 0.000000071 -0.000000296 -0.000001425 12 6 0.000000144 -0.000001068 0.000001244 13 6 -0.000000154 0.000000318 0.000000303 14 6 -0.000000125 0.000000931 -0.000002416 15 6 0.000000013 -0.000001031 -0.000001330 16 6 0.000000131 -0.000000608 -0.000000242 17 6 -0.000000215 0.000001745 0.000000739 18 6 0.000000443 -0.000001060 -0.000001295 19 6 0.000000159 -0.000000381 0.000000036 20 6 -0.000000488 0.000002068 0.000000555 21 6 0.000000428 -0.000001870 0.000003559 22 6 0.000000488 -0.000002472 -0.000001870 23 6 -0.000000169 0.000000955 0.000000497 24 6 0.000000084 -0.000000414 -0.000001383 25 6 -0.000000072 0.000000247 0.000004495 26 6 0.000000249 -0.000001173 -0.000001633 27 6 -0.000000149 0.000000994 -0.000000865 28 6 0.000000166 -0.000000527 -0.000001504 29 6 -0.000000270 0.000001641 -0.000000720 30 6 -0.000000058 0.000000892 -0.000001044 31 6 -0.000000457 0.000001470 -0.000000767 32 1 0.000000327 -0.000001173 -0.000001745 33 1 0.000000192 -0.000001296 0.000001276 34 1 0.000000430 -0.000002148 0.000000881 35 1 -0.000000275 0.000001785 -0.000002134 36 1 -0.000000176 0.000001374 -0.000002383 37 1 -0.000000001 0.000000607 -0.000003542 38 1 -0.000000293 0.000001333 0.000001608 39 1 -0.000000542 0.000002582 0.000000731 40 1 0.000000253 -0.000001229 -0.000000211 41 1 -0.000000656 0.000003140 0.000000832 42 1 0.000000383 -0.000002566 0.000003253 43 1 0.000000697 -0.000003333 -0.000002024 44 1 -0.000000407 0.000001111 0.000005455 45 1 0.000000515 -0.000002275 -0.000001957 46 1 -0.000000296 0.000001599 -0.000000712 47 1 0.000000266 -0.000001149 -0.000001666 48 1 -0.000000535 0.000002741 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005455 RMS 0.000001491 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 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= -6.41D-11 DEPred=-1.85D-12 R= 3.46D+01 Trust test= 3.46D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.73582187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.309344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704283 2.570913 2 9 0 -3.564820 -1.109996 1.739304 3 9 0 -6.999549 -1.094723 -1.432824 4 8 0 -0.861949 0.278079 -1.256846 5 7 0 -2.124841 2.034346 0.723252 6 7 0 1.547886 -1.024376 0.235676 7 7 0 -1.821432 2.733853 -0.390100 8 7 0 -3.503571 3.733386 0.726750 9 7 0 8.642982 0.946325 -1.673452 10 6 0 -1.552121 -0.212988 -0.137300 11 6 0 -0.886018 -1.565473 0.263585 12 6 0 -1.425662 0.802111 1.021580 13 6 0 -3.028447 -0.454664 -0.474035 14 6 0 -0.803081 -2.517096 -0.931047 15 6 0 0.477279 -1.386075 0.874170 16 6 0 -3.962272 -0.887632 0.467553 17 6 0 -3.505739 -0.250972 -1.770247 18 6 0 2.648437 -0.970084 1.060236 19 6 0 -5.297760 -1.109813 0.177552 20 6 0 -4.837586 -0.460811 -2.112657 21 6 0 -3.129651 2.640716 1.372379 22 6 0 2.400714 -1.306944 2.367872 23 6 0 -5.712830 -0.887138 -1.126582 24 6 0 3.943320 -0.567491 0.493729 25 6 0 -2.678063 3.740849 -0.344485 26 6 0 5.121877 -0.592167 1.253836 27 6 0 4.010154 -0.145582 -0.841801 28 6 0 6.330824 -0.203647 0.702325 29 6 0 5.214330 0.244582 -1.404756 30 6 0 6.383955 0.218535 -0.633794 31 6 0 7.629347 0.619699 -1.207273 32 1 0 -1.530000 -2.010457 1.028543 33 1 0 -0.367225 1.031181 1.170274 34 1 0 -1.840325 0.404081 1.947708 35 1 0 -0.145406 -2.104214 -1.697336 36 1 0 -1.793415 -2.677821 -1.364727 37 1 0 -0.405314 -3.484071 -0.612478 38 1 0 -1.056712 1.232919 -1.319128 39 1 0 -2.797720 0.074452 -2.524078 40 1 0 -5.986094 -1.444445 0.944374 41 1 0 -5.196001 -0.299702 -3.123039 42 1 0 -3.543991 2.261807 2.296378 43 1 0 3.083538 -1.339308 3.204850 44 1 0 -2.698164 4.503516 -1.110903 45 1 0 5.101906 -0.923580 2.286763 46 1 0 3.099343 -0.127671 -1.429659 47 1 0 7.236891 -0.227335 1.298251 48 1 0 5.255700 0.570939 -2.438533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064528 3.604551 6.180818 2.932603 0.000000 6 N 2.560083 5.329914 8.709046 3.119505 4.804418 7 N 5.922088 4.727466 6.523662 2.775371 1.349414 8 N 7.145102 4.948472 6.340052 4.780374 2.188069 9 N 9.346512 12.841565 15.776964 9.537496 11.084855 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092116 6.361971 2.389765 3.834667 12 C 3.662111 2.957580 6.378895 2.404913 1.447844 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091199 6.377394 2.814714 5.019898 15 C 1.747557 4.142854 7.830075 3.017312 4.300359 16 C 5.223595 1.350839 3.588784 3.734225 3.461140 17 C 6.249763 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965667 4.387435 5.650163 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395309 4.108404 2.353318 4.133287 4.650502 21 C 5.946298 3.793658 6.066200 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127948 5.860857 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976364 7.630067 11.123667 5.183639 6.606422 25 C 7.063491 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715648 12.425767 6.547291 7.726255 27 C 4.971127 8.060547 11.066334 4.908068 6.696241 28 C 6.074675 9.991023 13.529661 7.470367 8.746846 29 C 6.288427 9.423029 12.287123 6.078171 7.848255 30 C 6.761768 10.313812 13.471499 7.272885 8.805587 31 C 8.186359 11.703996 14.730741 8.498309 10.043522 32 H 2.768739 2.335916 6.067361 3.302529 4.099691 33 H 3.269592 3.890121 7.435274 2.588982 2.072530 34 H 3.396696 2.304288 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933132 2.526417 5.187011 36 H 4.785424 3.902687 5.441937 3.101066 5.164689 37 H 3.825412 4.598868 7.061579 3.844151 5.932442 38 H 5.198050 4.597158 6.383428 0.976490 2.440184 39 H 6.457644 4.490856 4.495906 2.322617 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201938 41 H 8.350778 5.192275 2.596473 4.754001 5.447363 42 H 5.850977 3.417575 6.092136 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171672 6.683344 44 H 7.998414 6.355021 7.067236 4.609480 3.128838 45 H 4.431604 8.686000 12.661352 7.040505 7.963652 46 H 4.900509 7.444351 10.145089 3.985766 6.049913 47 H 6.774614 10.846685 14.521962 8.507360 9.648205 48 H 7.112148 9.903607 12.408747 6.237610 8.161546 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.956628 2.253001 0.000000 9 N 7.607157 10.693279 12.691235 0.000000 10 C 3.226066 2.969900 4.486492 10.375158 0.000000 11 C 2.493482 4.448203 5.928239 10.043062 1.560005 12 C 3.577106 2.425097 3.605136 10.424087 1.545775 13 C 4.665950 3.410362 4.382624 11.816245 1.533407 14 C 3.019354 5.376070 7.007814 10.088338 2.549511 15 C 1.297960 4.884287 6.486739 8.866182 2.552972 16 C 5.516729 4.293474 4.650957 12.916646 2.574844 17 C 5.491904 3.694710 4.702139 12.207962 2.546485 18 C 1.376248 5.983506 7.751197 6.861506 4.433054 19 C 6.846425 5.213526 5.193969 14.212608 3.864355 20 C 6.826897 4.719138 5.237663 13.560924 3.841579 21 C 6.050152 2.196917 1.323096 12.277742 3.593238 22 C 2.313746 6.462272 7.934658 7.770164 4.805989 23 C 7.388679 5.366280 5.446550 14.482749 4.329510 24 C 2.452232 6.701671 8.602792 5.392137 5.542900 25 C 6.395514 1.322853 1.352428 11.736336 4.116248 26 C 3.741239 7.872387 9.663673 4.830544 6.827978 27 C 2.827720 6.519400 8.600164 4.831874 5.607117 28 C 4.875229 8.733932 10.593212 3.508965 7.927539 29 C 4.212374 7.531796 9.628960 3.510028 6.899324 30 C 5.068370 8.585720 10.581514 2.591095 7.963292 31 C 6.462914 9.718777 11.720808 1.162525 9.281032 32 H 3.327818 4.960439 6.080937 10.933111 2.142563 33 H 2.960817 2.729208 4.163567 9.448694 2.159093 34 H 4.056047 3.300536 3.916810 11.104349 2.193421 35 H 2.787440 5.284394 7.157586 9.302802 2.826534 36 H 4.057026 5.498808 6.957190 11.052065 2.764091 37 H 3.253375 6.381020 7.967711 10.130436 3.498706 38 H 3.781102 1.923718 4.052785 9.710394 1.932044 39 H 5.263834 3.546746 4.945089 11.505364 2.707553 40 H 7.578889 6.048422 5.746322 15.052531 4.727222 41 H 7.568761 5.297087 5.826748 13.970374 4.711690 42 H 6.400992 3.226019 2.151955 12.884578 4.001868 43 H 3.357589 7.319360 8.675437 7.741407 5.824765 44 H 7.099282 2.102362 2.149127 11.899230 4.950427 45 H 4.104653 8.274963 9.908340 5.631969 7.117379 46 H 2.446312 5.786452 7.947096 5.651977 4.828414 47 H 5.842014 9.678449 11.461739 3.490787 8.905489 48 H 4.841933 7.678546 9.835899 3.492842 7.228875 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156644 3.097833 1.395018 3.819911 4.485910 17 C 3.567538 3.637308 1.396232 3.625457 4.913842 18 C 3.671718 4.443022 5.903106 4.274508 2.218467 19 C 4.436045 4.400112 2.450217 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166445 21 C 4.894419 2.531226 3.605671 6.109150 5.428922 22 C 3.911198 4.571845 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.566004 7.039520 5.325342 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166257 6.698374 8.332601 6.601832 4.727233 27 C 5.216366 5.823951 7.054977 5.366495 4.118809 28 C 7.357301 7.827933 9.436249 7.675450 5.974249 29 C 6.578292 7.091364 8.324577 6.637809 5.503836 30 C 7.539263 8.004432 9.437799 7.695812 6.303773 31 C 8.913464 9.327070 10.736874 9.001201 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089994 2.830886 4.230411 3.119043 35 H 2.164246 4.180704 3.539691 1.090966 2.741552 36 H 2.170734 4.235520 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718580 38 H 3.219490 2.408450 2.729443 3.778565 3.744705 39 H 3.756996 3.870881 2.129759 3.637644 4.940329 40 H 5.146736 5.084341 3.426255 5.615284 6.464018 41 H 5.625598 5.710282 3.426300 5.386968 7.024529 42 H 5.083811 2.871087 3.914101 6.384886 5.612515 43 H 4.945661 5.448415 7.188404 5.796432 3.496690 44 H 6.481182 4.457257 5.009814 7.274111 6.979344 45 H 6.352992 6.869340 8.599101 6.911039 4.857622 46 H 4.562615 5.229602 6.210472 4.602920 3.710314 47 H 8.297157 8.727894 10.419686 8.651816 6.871309 48 H 7.041761 7.527710 8.575442 6.965436 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811948 0.000000 19 C 1.384555 2.782601 7.996292 0.000000 20 C 2.757868 1.391076 8.146603 2.424464 0.000000 21 C 3.736470 4.287121 6.820675 4.493860 4.968097 22 C 6.653917 7.288710 1.372863 8.006426 8.554768 23 C 2.367640 2.385427 8.642906 1.386591 1.385696 24 C 7.912114 7.791936 1.469604 9.262378 9.160182 25 C 4.871492 4.318852 7.248292 5.537532 5.044196 26 C 9.122900 9.148621 2.509624 10.487859 10.513868 27 C 8.113237 7.573756 2.480287 9.413081 8.944101 28 C 10.318467 10.142674 3.778293 11.675636 11.520574 29 C 9.433847 8.741783 3.759709 10.716442 10.101471 30 C 10.463316 9.965843 4.270440 11.784959 11.338939 31 C 11.808586 11.183253 5.698989 13.115603 12.546379 32 H 2.737041 3.851307 4.306125 3.966278 4.817538 33 H 4.135217 4.487856 3.620965 5.466216 5.743500 34 H 2.891719 4.126244 4.777543 4.168834 5.120368 35 H 4.553600 3.838185 4.086075 5.572324 4.988970 36 H 3.356481 2.997682 5.341054 4.137355 3.839467 37 H 4.534303 4.626661 4.294588 5.495205 5.570967 38 H 4.016372 2.898823 4.923690 5.070989 4.218224 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665860 4.780477 7.093612 4.351201 5.340939 43 H 7.572334 8.327943 2.219236 8.914222 9.580806 44 H 5.757949 4.867451 7.953634 6.318820 5.497743 45 H 9.245006 9.539564 2.743363 10.613034 10.879455 46 H 7.351419 6.615007 2.666938 8.605758 7.973224 47 H 11.249324 11.172303 4.654272 12.615554 12.549175 48 H 9.774649 8.825246 4.627522 11.002015 10.151114 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816107 2.537486 9.796367 0.000000 25 C 2.088504 7.657092 5.589253 7.943998 0.000000 26 C 8.863030 3.026006 11.097039 1.402629 9.064696 27 C 7.977648 3.773733 9.755379 1.402182 7.751382 28 C 9.901512 4.408750 12.200887 2.424060 9.890141 29 C 9.114601 4.955441 10.989131 2.424702 8.697007 30 C 10.019999 5.215678 12.157202 2.801044 9.726796 31 C 11.247006 6.620591 13.427239 4.229613 10.804104 32 H 4.930569 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816092 6.126253 4.646963 3.869983 34 H 2.644976 4.592446 5.110264 6.042231 4.134002 35 H 6.390870 4.862538 5.727412 4.886713 6.512244 36 H 6.128957 5.779474 4.315678 6.388856 6.559178 37 H 6.991043 4.636395 5.931112 5.351705 7.578699 38 H 3.677387 5.656737 5.119682 5.615002 3.141404 39 H 4.677420 7.270704 3.372761 7.413560 4.267014 40 H 5.003099 8.507867 2.161972 9.978246 6.284227 41 H 5.755402 9.427339 2.144303 9.832595 5.512389 42 H 1.081213 6.934018 5.131897 8.204529 3.148261 43 H 7.602779 1.080661 9.815388 2.947050 8.461786 44 H 3.134150 8.477139 6.176375 8.508776 1.081417 45 H 9.016586 2.729466 11.340668 2.164276 9.445013 46 H 7.369922 4.037327 8.850031 2.145964 7.037149 47 H 10.756226 5.069345 13.191301 3.407429 10.805155 48 H 9.440399 5.897365 11.142525 3.408302 8.796474 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805128 6.137528 8.072393 7.516125 8.388233 33 H 5.724726 4.959301 6.826979 6.197038 7.035161 34 H 7.067265 6.504737 8.287822 7.812338 8.621912 35 H 6.224144 4.672992 7.163245 5.859114 7.011337 36 H 7.682974 6.353511 8.740566 7.592795 8.705890 37 H 6.511227 5.540257 7.606933 6.790505 7.733299 38 H 6.937294 5.272688 7.792669 6.349025 7.540702 39 H 8.799831 7.016097 9.685934 8.091649 9.375345 40 H 11.144917 10.237307 12.381625 11.568092 12.580709 41 H 11.211654 9.485837 12.145383 10.565214 11.855813 42 H 9.183100 8.526945 10.302011 9.719865 10.551065 43 H 2.918819 4.319604 4.254083 5.319535 5.296680 44 H 9.628656 8.166276 10.342524 8.990686 10.053536 45 H 1.084976 3.403692 2.130489 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397342 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352677 3.259401 0.000000 34 H 9.983741 2.602145 1.779798 0.000000 35 H 8.252675 3.058808 4.254772 4.738211 0.000000 36 H 9.984331 2.498501 4.713485 4.524660 1.776397 37 H 9.041597 2.475764 4.854601 4.871502 1.774394 38 H 8.708397 4.031755 2.590987 3.460237 3.479939 39 H 10.524020 4.309881 4.524474 4.584989 3.530561 40 H 13.938096 4.492686 6.144220 4.648777 6.444189 41 H 13.000193 5.796714 6.597035 6.121140 5.549541 42 H 11.824363 4.890379 3.588090 2.544640 6.823655 43 H 6.630906 5.145044 4.654727 5.372545 5.919678 44 H 11.034075 6.955119 4.763838 5.186170 7.107924 45 H 4.580170 6.837148 5.914307 7.076172 6.693372 46 H 4.596624 5.569422 4.485497 6.007470 3.808775 47 H 2.673788 8.950455 7.708620 9.122299 8.185019 48 H 2.674431 8.045492 6.697208 8.343892 6.072706 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813904 0.000000 39 H 3.150830 4.694774 2.413516 0.000000 40 H 4.942846 6.142391 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768306 2.500100 4.298667 42 H 6.392819 7.164345 4.507443 5.345861 4.639837 43 H 6.815961 5.598578 6.650143 8.331178 9.347675 44 H 7.242555 8.325091 3.665314 4.650116 7.100204 45 H 7.997262 6.729872 7.455301 9.302921 11.181102 46 H 5.517840 4.920957 4.374497 6.001163 9.482357 47 H 9.728451 8.524113 8.818553 10.742192 13.283596 48 H 7.835657 7.198934 6.444985 8.069163 11.911497 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775707 4.165362 9.283986 0.000000 45 H 11.649124 9.214028 2.255997 10.091511 0.000000 46 H 8.468168 7.982909 4.790301 7.427018 4.295989 47 H 13.195828 11.109433 4.703397 11.264559 2.453584 48 H 10.510215 10.134741 6.341538 8.971718 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331254273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2811 2585. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000528 -0.000002667 -0.000001752 2 9 0.000000418 -0.000002007 -0.000000275 3 9 -0.000000222 0.000001279 0.000000419 4 8 -0.000000342 0.000001267 0.000000618 5 7 0.000000077 -0.000000909 0.000002767 6 7 -0.000000174 -0.000000244 -0.000001117 7 7 -0.000000192 0.000000547 0.000003174 8 7 0.000000309 -0.000001054 0.000004787 9 7 -0.000000515 0.000002005 -0.000000643 10 6 0.000000135 0.000000095 0.000000095 11 6 0.000000236 -0.000000346 -0.000001394 12 6 0.000000257 -0.000001285 0.000001197 13 6 0.000000079 0.000000465 0.000000240 14 6 -0.000000100 0.000001032 -0.000002383 15 6 0.000000580 -0.000000912 -0.000001798 16 6 0.000000238 -0.000000694 0.000000242 17 6 -0.000000580 0.000001767 0.000000281 18 6 0.000000134 -0.000001018 -0.000001719 19 6 -0.000000214 -0.000000417 -0.000000102 20 6 -0.000000320 0.000002063 0.000000680 21 6 -0.000000104 -0.000001404 0.000003647 22 6 0.000000553 -0.000002548 -0.000001764 23 6 -0.000000185 0.000001004 0.000000228 24 6 0.000000142 -0.000000438 -0.000001338 25 6 -0.000000263 0.000000251 0.000004620 26 6 0.000000299 -0.000001179 -0.000001633 27 6 -0.000000197 0.000001007 -0.000000847 28 6 0.000000128 -0.000000553 -0.000001543 29 6 -0.000000276 0.000001677 -0.000000735 30 6 -0.000000227 0.000000820 -0.000000920 31 6 0.000000007 0.000001644 -0.000001002 32 1 0.000000200 -0.000001216 -0.000001697 33 1 0.000000254 -0.000001261 0.000001269 34 1 0.000000353 -0.000002208 0.000000979 35 1 -0.000000304 0.000001773 -0.000002097 36 1 -0.000000245 0.000001347 -0.000002418 37 1 0.000000005 0.000000618 -0.000003546 38 1 -0.000000315 0.000001293 0.000001726 39 1 -0.000000547 0.000002567 0.000000791 40 1 0.000000264 -0.000001236 -0.000000152 41 1 -0.000000609 0.000003121 0.000000950 42 1 0.000000412 -0.000002655 0.000003271 43 1 0.000000760 -0.000003342 -0.000001914 44 1 -0.000000382 0.000001040 0.000005491 45 1 0.000000500 -0.000002312 -0.000001946 46 1 -0.000000323 0.000001623 -0.000000682 47 1 0.000000291 -0.000001177 -0.000001677 48 1 -0.000000524 0.000002774 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005491 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000062 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.41D-11 DEPred=-8.31D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.81506762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 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-0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000037 0.000004 NO Predicted change in Energy=-1.613808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704265 2.570926 2 9 0 -3.564823 -1.109989 1.739310 3 9 0 -6.999547 -1.094732 -1.432825 4 8 0 -0.861947 0.278069 -1.256845 5 7 0 -2.124842 2.034348 0.723238 6 7 0 1.547885 -1.024378 0.235682 7 7 0 -1.821427 2.733849 -0.390116 8 7 0 -3.503567 3.733391 0.726722 9 7 0 8.642977 0.946336 -1.673453 10 6 0 -1.552120 -0.212992 -0.137297 11 6 0 -0.886019 -1.565474 0.263596 12 6 0 -1.425663 0.802115 1.021576 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803081 -2.517103 -0.931030 15 6 0 0.477279 -1.386072 0.874179 16 6 0 -3.962272 -0.887632 0.467556 17 6 0 -3.505737 -0.250984 -1.770247 18 6 0 2.648437 -0.970082 1.060241 19 6 0 -5.297761 -1.109814 0.177554 20 6 0 -4.837582 -0.460824 -2.112658 21 6 0 -3.129653 2.640723 1.372359 22 6 0 2.400715 -1.306931 2.367879 23 6 0 -5.712828 -0.887146 -1.126581 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678056 3.740847 -0.344510 26 6 0 5.121889 -0.592234 1.253815 27 6 0 4.010139 -0.145515 -0.841778 28 6 0 6.330834 -0.203711 0.702304 29 6 0 5.214314 0.244654 -1.404734 30 6 0 6.383952 0.218541 -0.633794 31 6 0 7.629342 0.619708 -1.207274 32 1 0 -1.530000 -2.010455 1.028557 33 1 0 -0.367227 1.031186 1.170271 34 1 0 -1.840329 0.404091 1.947706 35 1 0 -0.145412 -2.104223 -1.697325 36 1 0 -1.793417 -2.677836 -1.364707 37 1 0 -0.405308 -3.484075 -0.612458 38 1 0 -1.056706 1.232910 -1.319129 39 1 0 -2.797716 0.074437 -2.524078 40 1 0 -5.986096 -1.444441 0.944378 41 1 0 -5.195996 -0.299721 -3.123041 42 1 0 -3.543997 2.261819 2.296357 43 1 0 3.083539 -1.339283 3.204858 44 1 0 -2.698153 4.503511 -1.110931 45 1 0 5.101928 -0.923707 2.286723 46 1 0 3.099318 -0.127553 -1.429620 47 1 0 7.236912 -0.227452 1.298212 48 1 0 5.255673 0.571064 -2.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601764 4.267222 6.291716 0.000000 5 N 5.064526 3.604553 6.180817 2.932601 0.000000 6 N 2.560083 5.329916 8.709045 3.119503 4.804418 7 N 5.922084 4.727470 6.523665 2.775370 1.349415 8 N 7.145100 4.948476 6.340055 4.780371 2.188069 9 N 9.346512 12.841566 15.776959 9.537491 11.084847 10 C 3.853952 2.894345 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389764 3.834668 12 C 3.662109 2.957581 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915734 4.091198 6.377392 2.814713 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251824 9.965666 4.387433 5.650164 19 C 6.530192 2.332843 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946298 3.793661 6.066198 4.199683 1.341154 22 C 1.711045 6.001793 10.141760 5.127945 5.860858 23 C 7.489516 3.588442 1.338851 4.990565 4.983032 24 C 3.976363 7.630070 11.123665 5.183635 6.606422 25 C 7.063488 5.353435 6.575906 4.015151 2.087647 26 C 4.700494 8.715660 12.425770 6.547300 7.726289 27 C 4.971126 8.060538 11.066325 4.908047 6.696198 28 C 6.074675 9.991033 13.529663 7.470374 8.746874 29 C 6.288426 9.423020 12.287113 6.078153 7.848215 30 C 6.761767 10.313812 13.471495 7.272880 8.805581 31 C 8.186359 11.703997 14.730736 8.498304 10.043515 32 H 2.768741 2.335918 6.067363 3.302529 4.099693 33 H 3.269588 3.890122 7.435274 2.588982 2.072530 34 H 3.396696 2.304288 6.347597 3.352948 2.058642 35 H 4.379233 4.948872 6.933124 2.526412 5.187006 36 H 4.785425 3.902684 5.441935 3.101071 5.164691 37 H 3.825415 4.598873 7.061583 3.844148 5.932442 38 H 5.198043 4.597159 6.383432 0.976490 2.440180 39 H 6.457643 4.490856 4.495906 2.322616 3.852152 40 H 6.933470 2.570280 2.607772 5.836893 5.201938 41 H 8.350778 5.192275 2.596473 4.753999 5.447360 42 H 5.850980 3.417575 6.092131 4.873798 2.130833 43 H 2.446576 6.811837 11.101195 6.171668 6.683341 44 H 7.998410 6.355027 7.067243 4.609480 3.128838 45 H 4.431604 8.686019 12.661358 7.040522 7.963716 46 H 4.900507 7.444331 10.145074 3.985725 6.049831 47 H 6.774614 10.846701 14.521967 8.507373 9.648252 48 H 7.112147 9.903592 12.408733 6.237581 8.161479 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693265 12.691220 0.000000 10 C 3.226065 2.969901 4.486492 10.375154 0.000000 11 C 2.493482 4.448203 5.928240 10.043063 1.560005 12 C 3.577107 2.425098 3.605136 10.424083 1.545775 13 C 4.665948 3.410364 4.382625 11.816241 1.533407 14 C 3.019353 5.376069 7.007814 10.088341 2.549510 15 C 1.297959 4.884285 6.486739 8.866183 2.552972 16 C 5.516729 4.293477 4.650961 12.916643 2.574844 17 C 5.491901 3.694711 4.702139 12.207956 2.546485 18 C 1.376248 5.983504 7.751197 6.861506 4.433053 19 C 6.846425 5.213530 5.193973 14.212606 3.864356 20 C 6.826894 4.719140 5.237664 13.560918 3.841579 21 C 6.050153 2.196917 1.323096 12.277733 3.593238 22 C 2.313746 6.462269 7.934658 7.770162 4.805988 23 C 7.388677 5.366283 5.446552 14.482744 4.329510 24 C 2.452232 6.701666 8.602789 5.392138 5.542898 25 C 6.395511 1.322852 1.352428 11.736319 4.116249 26 C 3.741236 7.872419 9.663713 4.830544 6.827988 27 C 2.827723 6.519348 8.600110 4.831875 5.607100 28 C 4.875227 8.733957 10.593244 3.508965 7.927546 29 C 4.212376 7.531746 9.628907 3.510028 6.899309 30 C 5.068371 8.585709 10.581503 2.591095 7.963289 31 C 6.462915 9.718764 11.720795 1.162525 9.281029 32 H 3.327818 4.960441 6.080941 10.933112 2.142563 33 H 2.960819 2.729207 4.163566 9.448691 2.159093 34 H 4.056050 3.300537 3.916810 11.104348 2.193421 35 H 2.787442 5.284388 7.157580 9.302809 2.826529 36 H 4.057026 5.498813 6.957193 11.052071 2.764094 37 H 3.253369 6.381019 7.967712 10.130435 3.498705 38 H 3.781095 1.923715 4.052782 9.710383 1.932044 39 H 5.263831 3.546746 4.945086 11.505357 2.707553 40 H 7.578889 6.048426 5.746327 15.052529 4.727222 41 H 7.568757 5.297088 5.826748 13.970367 4.711690 42 H 6.400995 3.226019 2.151956 12.884574 4.001867 43 H 3.357589 7.319353 8.675434 7.741404 5.824763 44 H 7.099279 2.102362 2.149127 11.899209 4.950429 45 H 4.104647 8.275025 9.908417 5.631970 7.117398 46 H 2.446318 5.786356 7.946999 5.651978 4.828382 47 H 5.842011 9.678495 11.461797 3.490787 8.905503 48 H 4.841936 7.678465 9.835812 3.492843 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567538 3.637307 1.396233 3.625456 4.913841 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802044 2.440923 4.679928 6.166444 21 C 4.894420 2.531227 3.605670 6.109150 5.428924 22 C 3.911198 4.571846 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566005 7.039518 5.325340 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166254 6.698402 8.332608 6.601814 4.727230 27 C 5.216368 5.823919 7.054963 5.366516 4.118810 28 C 7.357298 7.827955 9.436254 7.675436 5.974247 29 C 6.578294 7.091336 8.324564 6.637827 5.503837 30 C 7.539263 8.004429 9.437795 7.695813 6.303773 31 C 8.913465 9.327067 10.736871 9.001204 7.714118 32 H 1.094479 2.814513 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761544 1.089995 2.830885 4.230412 3.119046 35 H 2.164245 4.180701 3.539684 1.090966 2.741554 36 H 2.170735 4.235522 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718578 38 H 3.219489 2.408446 2.729445 3.778564 3.744700 39 H 3.756997 3.870879 2.129759 3.637644 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625598 5.710280 3.426299 5.386966 7.024527 42 H 5.083812 2.871087 3.914097 6.384884 5.612518 43 H 4.945662 5.448413 7.188403 5.796434 3.496690 44 H 6.481184 4.457258 5.009818 7.274111 6.979343 45 H 6.352985 6.869389 8.599114 6.911005 4.857617 46 H 4.562621 5.229541 6.210447 4.602963 3.710317 47 H 8.297152 8.727929 10.419696 8.651793 6.871306 48 H 7.041765 7.527664 8.575422 6.965467 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736471 4.287118 6.820678 4.493860 4.968094 22 C 6.653919 7.288709 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791932 1.469603 9.262378 9.160178 25 C 4.871497 4.318854 7.248289 5.537537 5.044199 26 C 9.122908 9.148624 2.509623 10.487866 10.513870 27 C 8.113226 7.573742 2.480287 9.413071 8.944089 28 C 10.318474 10.142676 3.778293 11.675642 11.520575 29 C 9.433837 8.741770 3.759709 10.716433 10.101459 30 C 10.463314 9.965838 4.270439 11.784957 11.338933 31 C 11.808584 11.183248 5.698989 13.115601 12.546373 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743500 34 H 2.891718 4.126243 4.777548 4.168834 5.120367 35 H 4.553595 3.838176 4.086078 5.572317 4.988960 36 H 3.356479 2.997685 5.341054 4.137353 3.839468 37 H 4.534307 4.626663 4.294582 5.495209 5.570969 38 H 4.016373 2.898827 4.923683 5.070992 4.218228 39 H 3.351364 1.084183 6.602950 3.866716 2.148679 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665857 4.780472 7.093617 4.351198 5.340932 43 H 7.572335 8.327942 2.219235 8.914225 9.580805 44 H 5.757954 4.867454 7.953630 6.318827 5.497748 45 H 9.245020 9.539573 2.743361 10.613047 10.879461 46 H 7.351398 6.614984 2.666938 8.605741 7.973205 47 H 11.249336 11.172310 4.654271 12.615564 12.549180 48 H 9.774632 8.825226 4.627522 11.002001 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036204 8.844041 0.000000 24 C 7.816108 2.537485 9.796365 0.000000 25 C 2.088504 7.657090 5.589257 7.943993 0.000000 26 C 8.863070 3.026008 11.097043 1.402629 9.064732 27 C 7.977603 3.773730 9.755369 1.402182 7.751325 28 C 9.901545 4.408750 12.200890 2.424060 9.890170 29 C 9.114558 4.955438 10.989121 2.424701 8.696950 30 C 10.019994 5.215677 12.157198 2.801044 9.726783 31 C 11.246999 6.620590 13.427235 4.229613 10.804089 32 H 4.930572 4.211799 4.837612 5.685543 6.023356 33 H 3.203505 3.816092 6.126253 4.646965 3.869981 34 H 2.644977 4.592450 5.110262 6.042235 4.134003 35 H 6.390865 4.862542 5.727404 4.886716 6.512237 36 H 6.128958 5.779474 4.315677 6.388856 6.559183 37 H 6.991044 4.636392 5.931116 5.351698 7.578699 38 H 3.677384 5.656729 5.119686 5.614994 3.141402 39 H 4.677416 7.270702 3.372761 7.413555 4.267013 40 H 5.003099 8.507870 2.161973 9.978246 6.284232 41 H 5.755398 9.427338 2.144303 9.832590 5.512391 42 H 1.081213 6.934024 5.131892 8.204533 3.148262 43 H 7.602779 1.080661 9.815389 2.947049 8.461779 44 H 3.134151 8.477135 6.176382 8.508769 1.081417 45 H 9.016659 2.729469 11.340676 2.164275 9.445084 46 H 7.369838 4.037323 8.850014 2.145964 7.037047 47 H 10.756282 5.069346 13.191308 3.407429 10.805208 48 H 9.440327 5.897362 11.142509 3.408302 8.796383 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072390 7.516129 8.388234 33 H 5.724759 4.959264 6.827005 6.197006 7.035159 34 H 7.067293 6.504711 8.287845 7.812315 8.621912 35 H 6.224130 4.673018 7.163234 5.859137 7.011342 36 H 7.682958 6.353532 8.740554 7.592815 8.705894 37 H 6.511192 5.540284 7.606905 6.790528 7.733296 38 H 6.937307 5.272650 7.792678 6.348990 7.540691 39 H 8.799834 7.016082 9.685935 8.091634 9.375338 40 H 11.144924 10.237298 12.381631 11.568083 12.580708 41 H 11.211654 9.485824 12.145382 10.565201 11.855806 42 H 9.183142 8.526906 10.302046 9.719828 10.551063 43 H 2.918823 4.319599 4.254084 5.319530 5.296677 44 H 9.628692 8.166215 10.342552 8.990624 10.053520 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352674 3.259402 0.000000 34 H 9.983740 2.602147 1.779799 0.000000 35 H 8.252682 3.058808 4.254773 4.738210 0.000000 36 H 9.984336 2.498499 4.713488 4.524660 1.776397 37 H 9.041595 2.475766 4.854601 4.871505 1.774394 38 H 8.708385 4.031755 2.590982 3.460234 3.479935 39 H 10.524013 4.309883 4.524474 4.584988 3.530552 40 H 13.938094 4.492688 6.144220 4.648776 6.444183 41 H 13.000186 5.796715 6.597034 6.121138 5.549531 42 H 11.824359 4.890381 3.588091 2.544641 6.823650 43 H 6.630904 5.145046 4.654724 5.372547 5.919683 44 H 11.034055 6.955123 4.763837 5.186171 7.107917 45 H 4.580171 6.837139 5.914366 7.076222 6.693342 46 H 4.596625 5.569429 4.485426 6.007420 3.808827 47 H 2.673788 8.950450 7.708662 9.122335 8.184999 48 H 2.674430 8.045498 6.697156 8.343853 6.072743 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813901 0.000000 39 H 3.150836 4.694775 2.413520 0.000000 40 H 4.942843 6.142397 6.049013 4.950044 0.000000 41 H 4.508295 6.276450 4.768310 2.500099 4.298667 42 H 6.392817 7.164347 4.507439 5.345855 4.639834 43 H 6.815962 5.598579 6.650133 8.331175 9.347679 44 H 7.242561 8.325091 3.665314 4.650117 7.100211 45 H 7.997230 6.729813 7.455330 9.302929 11.181115 46 H 5.517881 4.921016 4.374426 6.001138 9.482342 47 H 9.728430 8.524071 8.818573 10.742198 13.283606 48 H 7.835690 7.198976 6.444932 8.069141 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217754 0.000000 43 H 10.472521 7.597206 0.000000 44 H 5.775711 4.165363 9.283978 0.000000 45 H 11.649127 9.214103 2.256008 10.091582 0.000000 46 H 8.468149 7.982834 4.790295 7.426910 4.295988 47 H 13.195829 11.109490 4.703401 11.264613 2.453586 48 H 10.510198 10.134676 6.341531 8.971617 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334054761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2793 2611. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2723 1895. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000580 -0.000002920 -0.000002025 2 9 0.000000380 -0.000001980 -0.000000479 3 9 -0.000000234 0.000001255 0.000000416 4 8 -0.000000120 0.000001261 0.000000474 5 7 0.000000099 -0.000000990 0.000002773 6 7 0.000000341 -0.000000245 -0.000001485 7 7 0.000000027 0.000000178 0.000003321 8 7 -0.000000199 -0.000000955 0.000004806 9 7 -0.000000290 0.000002113 -0.000000776 10 6 -0.000000088 0.000000035 0.000000229 11 6 -0.000000004 -0.000000390 -0.000001321 12 6 0.000000140 -0.000001091 0.000001348 13 6 -0.000000248 0.000000353 0.000000120 14 6 -0.000000091 0.000000805 -0.000002520 15 6 0.000000057 -0.000000831 -0.000001157 16 6 -0.000000068 -0.000000695 -0.000000002 17 6 -0.000000241 0.000001715 0.000000727 18 6 0.000000105 -0.000001159 -0.000001489 19 6 0.000000460 -0.000000372 0.000000252 20 6 -0.000000505 0.000002068 0.000000629 21 6 0.000000319 -0.000001423 0.000003475 22 6 0.000000626 -0.000002320 -0.000001744 23 6 -0.000000305 0.000001016 0.000000238 24 6 0.000000182 -0.000000373 -0.000001260 25 6 -0.000000313 0.000000285 0.000004960 26 6 0.000000356 -0.000001214 -0.000001521 27 6 -0.000000172 0.000001064 -0.000001135 28 6 0.000000158 -0.000000601 -0.000001230 29 6 -0.000000381 0.000001631 -0.000000772 30 6 -0.000000091 0.000000946 -0.000001174 31 6 -0.000000453 0.000001416 -0.000000722 32 1 0.000000350 -0.000001094 -0.000001754 33 1 0.000000201 -0.000001303 0.000001264 34 1 0.000000409 -0.000002124 0.000000858 35 1 -0.000000268 0.000001803 -0.000002131 36 1 -0.000000141 0.000001415 -0.000002340 37 1 -0.000000050 0.000000644 -0.000003516 38 1 -0.000000368 0.000001474 0.000001517 39 1 -0.000000496 0.000002577 0.000000765 40 1 0.000000203 -0.000001241 -0.000000219 41 1 -0.000000687 0.000003137 0.000000790 42 1 0.000000444 -0.000002525 0.000003196 43 1 0.000000704 -0.000003330 -0.000002029 44 1 -0.000000356 0.000001048 0.000005444 45 1 0.000000526 -0.000002262 -0.000002021 46 1 -0.000000251 0.000001593 -0.000000676 47 1 0.000000298 -0.000001151 -0.000001660 48 1 -0.000000547 0.000002758 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005444 RMS 0.000001493 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 0.000000062 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.27D-11 DEPred=-1.61D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.99909140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00658 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13384 D5 -2.80663 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39528 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 0.00001 0.00001 -3.12506 D13 2.10650 0.00000 0.00000 0.00000 0.00000 2.10651 D14 -2.09126 0.00000 0.00000 0.00000 0.00000 -2.09125 D15 -0.03081 -0.00000 0.00000 0.00000 0.00000 -0.03081 D16 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00000 0.00000 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 -0.00000 0.00000 0.00000 0.00000 -2.98658 D33 -2.98954 -0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 -0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 0.00000 0.00000 0.00001 0.00001 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05437 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97613 0.00000 0.00000 0.00001 0.00001 -0.97612 D56 -3.06562 0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 -0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02315 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06351 0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02599 0.00000 0.00000 0.00001 0.00001 -1.02598 D63 1.92543 -0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 -0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17937 0.00000 0.00000 0.00002 0.00002 -2.17935 D66 0.93483 -0.00000 0.00000 0.00001 0.00001 0.93484 D67 -0.11275 0.00000 0.00000 0.00002 0.00002 -0.11274 D68 3.00144 -0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05331 -0.00000 0.00000 -0.00005 -0.00005 -3.05337 D90 0.08879 -0.00000 0.00000 -0.00005 -0.00005 0.08873 D91 0.09218 -0.00000 0.00000 -0.00006 -0.00006 0.09212 D92 -3.04891 -0.00000 0.00000 -0.00006 -0.00006 -3.04896 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 -0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.210194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704305 2.570909 2 9 0 -3.564816 -1.109984 1.739310 3 9 0 -6.999555 -1.094714 -1.432808 4 8 0 -0.861949 0.278066 -1.256856 5 7 0 -2.124829 2.034345 0.723241 6 7 0 1.547882 -1.024380 0.235676 7 7 0 -1.821424 2.733846 -0.390117 8 7 0 -3.503552 3.733392 0.726739 9 7 0 8.642973 0.946358 -1.673438 10 6 0 -1.552119 -0.212994 -0.137306 11 6 0 -0.886021 -1.565480 0.263584 12 6 0 -1.425653 0.802110 1.021570 13 6 0 -3.028448 -0.454666 -0.474035 14 6 0 -0.803086 -2.517107 -0.931044 15 6 0 0.477277 -1.386084 0.874169 16 6 0 -3.962271 -0.887625 0.467559 17 6 0 -3.505743 -0.250980 -1.770247 18 6 0 2.648434 -0.970092 1.060236 19 6 0 -5.297761 -1.109802 0.177563 20 6 0 -4.837591 -0.460815 -2.112652 21 6 0 -3.129632 2.640723 1.372371 22 6 0 2.400713 -1.306962 2.367869 23 6 0 -5.712834 -0.887132 -1.126571 24 6 0 3.943316 -0.567491 0.493731 25 6 0 -2.678050 3.740846 -0.344500 26 6 0 5.121876 -0.592182 1.253834 27 6 0 4.010146 -0.145560 -0.841792 28 6 0 6.330821 -0.203654 0.702327 29 6 0 5.214321 0.244613 -1.404744 30 6 0 6.383948 0.218552 -0.633786 31 6 0 7.629339 0.619725 -1.207262 32 1 0 -1.530004 -2.010459 1.028544 33 1 0 -0.367215 1.031176 1.170259 34 1 0 -1.840315 0.404084 1.947701 35 1 0 -0.145407 -2.104231 -1.697334 36 1 0 -1.793420 -2.677827 -1.364727 37 1 0 -0.405326 -3.484083 -0.612472 38 1 0 -1.056712 1.232906 -1.319142 39 1 0 -2.797724 0.074437 -2.524081 40 1 0 -5.986095 -1.444427 0.944389 41 1 0 -5.196009 -0.299711 -3.123034 42 1 0 -3.543968 2.261821 2.296374 43 1 0 3.083538 -1.339330 3.204846 44 1 0 -2.698153 4.503509 -1.110922 45 1 0 5.101907 -0.923613 2.286755 46 1 0 3.099334 -0.127638 -1.429647 47 1 0 7.236890 -0.227352 1.298249 48 1 0 5.255688 0.570987 -2.438516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601775 4.267222 6.291717 0.000000 5 N 5.064539 3.604548 6.180818 2.932604 0.000000 6 N 2.560083 5.329909 8.709046 3.119504 4.804407 7 N 5.922102 4.727462 6.523658 2.775371 1.349415 8 N 7.145113 4.948468 6.340054 4.780376 2.188069 9 N 9.346512 12.841554 15.776963 9.537489 11.084825 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092117 6.361970 2.389765 3.834667 12 C 3.662122 2.957579 6.378895 2.404914 1.447844 13 C 5.010135 2.369816 4.135045 2.417318 2.906058 14 C 3.915726 4.091203 6.377397 2.814713 5.019898 15 C 1.747557 4.142851 7.830074 3.017315 4.300357 16 C 5.223595 1.350839 3.588784 3.734226 3.461138 17 C 6.249765 3.613636 3.610052 2.744651 3.653370 18 C 2.535651 6.251815 9.965666 4.387437 5.650155 19 C 6.530187 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108405 2.353318 4.133287 4.650504 21 C 5.946308 3.793656 6.066204 4.199687 1.341154 22 C 1.711045 6.001785 10.141757 5.127954 5.860859 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976364 7.630060 11.123666 5.183637 6.606407 25 C 7.063505 5.353426 6.575900 4.015154 2.087647 26 C 4.700494 8.715643 12.425766 6.547293 7.726248 27 C 4.971127 8.060537 11.066333 4.908060 6.696211 28 C 6.074675 9.991016 13.529660 7.470367 8.746833 29 C 6.288427 9.423018 12.287122 6.078162 7.848222 30 C 6.761768 10.313802 13.471499 7.272880 8.805562 31 C 8.186359 11.703986 14.730740 8.498303 10.043495 32 H 2.768738 2.335917 6.067358 3.302529 4.099691 33 H 3.269607 3.890120 7.435274 2.588982 2.072531 34 H 3.396703 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948879 6.933141 2.526418 5.187013 36 H 4.785420 3.902694 5.441941 3.101061 5.164688 37 H 3.825402 4.598870 7.061579 3.844151 5.932442 38 H 5.198062 4.597157 6.383426 0.976490 2.440186 39 H 6.457647 4.490856 4.495907 2.322617 3.852158 40 H 6.933464 2.570281 2.607770 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754001 5.447365 42 H 5.850984 3.417575 6.092143 4.873803 2.130833 43 H 2.446576 6.811829 11.101191 6.171679 6.683348 44 H 7.998427 6.355016 7.067232 4.609481 3.128838 45 H 4.431604 8.685996 12.661351 7.040511 7.963656 46 H 4.900508 7.444339 10.145087 3.985751 6.049874 47 H 6.774614 10.846679 14.521962 8.507362 9.648197 48 H 7.112148 9.903595 12.408747 6.237596 8.161504 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956617 2.253001 0.000000 9 N 7.607157 10.693252 12.691197 0.000000 10 C 3.226061 2.969899 4.486493 10.375149 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577094 2.425098 3.605136 10.424064 1.545775 13 C 4.665947 3.410360 4.382625 11.816239 1.533408 14 C 3.019358 5.376069 7.007816 10.088348 2.549511 15 C 1.297960 4.884288 6.486738 8.866182 2.552973 16 C 5.516726 4.293470 4.650956 12.916638 2.574844 17 C 5.491903 3.694709 4.702144 12.207960 2.546485 18 C 1.376248 5.983503 7.751188 6.861506 4.433052 19 C 6.846423 5.213522 5.193968 14.212603 3.864355 20 C 6.826897 4.719136 5.237668 13.560924 3.841580 21 C 6.050140 2.196917 1.323096 12.277706 3.593240 22 C 2.313746 6.462279 7.934659 7.770163 4.805991 23 C 7.388678 5.366276 5.446552 14.482747 4.329510 24 C 2.452232 6.701659 8.602775 5.392137 5.542895 25 C 6.395505 1.322853 1.352428 11.736303 4.116248 26 C 3.741239 7.872385 9.663665 4.830544 6.827976 27 C 2.827721 6.519371 8.600129 4.831874 5.607107 28 C 4.875228 8.733924 10.593196 3.508965 7.927535 29 C 4.212374 7.531763 9.628921 3.510028 6.899313 30 C 5.068370 8.585698 10.581483 2.591095 7.963284 31 C 6.462914 9.718752 11.720774 1.162525 9.281023 32 H 3.327818 4.960438 6.080937 10.933112 2.142562 33 H 2.960802 2.729209 4.163567 9.448667 2.159093 34 H 4.056034 3.300536 3.916810 11.104325 2.193421 35 H 2.787443 5.284395 7.157590 9.302811 2.826535 36 H 4.057029 5.498804 6.957191 11.052074 2.764090 37 H 3.253386 6.381019 7.967711 10.130458 3.498705 38 H 3.781099 1.923718 4.052787 9.710382 1.932044 39 H 5.263834 3.546748 4.945095 11.505364 2.707553 40 H 7.578887 6.048417 5.746320 15.052525 4.727223 41 H 7.568761 5.297087 5.826755 13.970377 4.711691 42 H 6.400978 3.226019 2.151955 12.884540 4.001870 43 H 3.357589 7.319370 8.675441 7.741405 5.824768 44 H 7.099275 2.102362 2.149127 11.899197 4.950427 45 H 4.104652 8.274972 9.908343 5.631969 7.117381 46 H 2.446313 5.786412 7.947053 5.651977 4.828400 47 H 5.842014 9.678446 11.461728 3.490787 8.905487 48 H 4.841934 7.678503 9.835849 3.492842 7.228861 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819915 4.485909 17 C 3.567537 3.637309 1.396232 3.625458 4.913842 18 C 3.671718 4.443014 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450217 4.838556 5.823457 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894419 2.531226 3.605674 6.109153 5.428920 22 C 3.911198 4.571846 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565990 7.039517 5.325347 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166257 6.698367 8.332600 6.601833 4.727232 27 C 5.216367 5.823926 7.054970 5.366508 4.118809 28 C 7.357300 7.827922 9.436246 7.675454 5.974249 29 C 6.578293 7.091337 8.324570 6.637822 5.503836 30 C 7.539264 8.004412 9.437794 7.695821 6.303773 31 C 8.913465 9.327048 10.736869 9.001211 7.714118 32 H 1.094479 2.814512 2.631267 2.150602 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119039 35 H 2.164246 4.180703 3.539696 1.090966 2.741550 36 H 2.170734 4.235519 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718582 38 H 3.219491 2.408451 2.729442 3.778564 3.744709 39 H 3.756995 3.870882 2.129759 3.637643 4.940330 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625598 5.710283 3.426300 5.386969 7.024529 42 H 5.083812 2.871087 3.914106 6.384889 5.612511 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457257 5.009812 7.274110 6.979345 45 H 6.352991 6.869341 8.599101 6.911035 4.857621 46 H 4.562617 5.229569 6.210463 4.602939 3.710315 47 H 8.297156 8.727886 10.419685 8.651817 6.871308 48 H 7.041763 7.527677 8.575434 6.965453 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811949 0.000000 19 C 1.384555 2.782601 7.996289 0.000000 20 C 2.757868 1.391076 8.146603 2.424464 0.000000 21 C 3.736471 4.287127 6.820664 4.493861 4.968103 22 C 6.653916 7.288712 1.372863 8.006423 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791935 1.469604 9.262374 9.160183 25 C 4.871489 4.318854 7.248287 5.537528 5.044197 26 C 9.122896 9.148622 2.509624 10.487856 10.513870 27 C 8.113230 7.573753 2.480287 9.413076 8.944100 28 C 10.318463 10.142674 3.778293 11.675633 11.520575 29 C 9.433840 8.741780 3.759709 10.716437 10.101470 30 C 10.463310 9.965842 4.270440 11.784954 11.338939 31 C 11.808579 11.183252 5.698989 13.115598 12.546379 32 H 2.737039 3.851303 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620955 5.466216 5.743501 34 H 2.891718 4.126245 4.777533 4.168834 5.120369 35 H 4.553607 3.838191 4.086075 5.572331 4.988977 36 H 3.356487 2.997679 5.341055 4.137362 3.839467 37 H 4.534305 4.626660 4.294595 5.495206 5.570966 38 H 4.016370 2.898822 4.923692 5.070987 4.218222 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410579 41 H 3.841888 2.165504 8.915405 3.400080 1.084108 42 H 3.665863 4.780485 7.093598 4.351206 5.340947 43 H 7.572332 8.327946 2.219236 8.914219 9.580807 44 H 5.757945 4.867451 7.953630 6.318815 5.497742 45 H 9.245004 9.539567 2.743363 10.613032 10.879457 46 H 7.351410 6.615002 2.666937 8.605752 7.973222 47 H 11.249321 11.172305 4.654272 12.615552 12.549177 48 H 9.774640 8.825241 4.627522 11.002009 10.151112 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816089 2.537486 9.796366 0.000000 25 C 2.088503 7.657098 5.589251 7.943985 0.000000 26 C 8.863019 3.026006 11.097038 1.402629 9.064692 27 C 7.977614 3.773733 9.755377 1.402182 7.751350 28 C 9.901495 4.408749 12.200887 2.424060 9.890130 29 C 9.114564 4.955440 10.989129 2.424702 8.696970 30 C 10.019970 5.215677 12.157201 2.801044 9.726770 31 C 11.246973 6.620590 13.427238 4.229613 10.804074 32 H 4.930570 4.211797 4.837608 5.685544 6.023352 33 H 3.203504 3.816095 6.126254 4.646946 3.869983 34 H 2.644976 4.592443 5.110264 6.042216 4.134002 35 H 6.390874 4.862534 5.727420 4.886716 6.512247 36 H 6.128959 5.779472 4.315682 6.388860 6.559176 37 H 6.991044 4.636393 5.931113 5.351717 7.578699 38 H 3.677389 5.656745 5.119680 5.614999 3.141405 39 H 4.677427 7.270707 3.372761 7.413561 4.267018 40 H 5.003099 8.507864 2.161972 9.978242 6.284222 41 H 5.755409 9.427341 2.144303 9.832597 5.512392 42 H 1.081213 6.934014 5.131904 8.204508 3.148261 43 H 7.602780 1.080661 9.815387 2.947049 8.461794 44 H 3.134150 8.477146 6.176371 8.508765 1.081417 45 H 9.016586 2.729466 11.340668 2.164276 9.445021 46 H 7.369881 4.037326 8.850028 2.145964 7.037107 47 H 10.756214 5.069345 13.191301 3.407429 10.805150 48 H 9.440353 5.897365 11.142522 3.408303 8.796426 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805128 6.137530 8.072393 7.516127 8.388234 33 H 5.724717 4.959269 6.826965 6.197005 7.035136 34 H 7.067255 6.504712 8.287808 7.812312 8.621891 35 H 6.224143 4.673004 7.163246 5.859127 7.011344 36 H 7.682974 6.353521 8.740569 7.592806 8.705897 37 H 6.511232 5.540281 7.606943 6.790530 7.733318 38 H 6.937297 5.272673 7.792668 6.349008 7.540693 39 H 8.799834 7.016095 9.685937 8.091647 9.375345 40 H 11.144913 10.237302 12.381621 11.568086 12.580704 41 H 11.211657 9.485838 12.145386 10.565216 11.855816 42 H 9.183086 8.526911 10.301990 9.719827 10.551033 43 H 2.918819 4.319604 4.254082 5.319534 5.296679 44 H 9.628654 8.166245 10.342515 8.990650 10.053511 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352650 3.259402 0.000000 34 H 9.983718 2.602145 1.779799 0.000000 35 H 8.252683 3.058808 4.254769 4.738210 0.000000 36 H 9.984339 2.498502 4.713483 4.524661 1.776397 37 H 9.041617 2.475763 4.854600 4.871501 1.774394 38 H 8.708386 4.031755 2.590988 3.460238 3.479941 39 H 10.524020 4.309878 4.524475 4.584990 3.530565 40 H 13.938090 4.492685 6.144220 4.648776 6.444197 41 H 13.000196 5.796710 6.597036 6.121141 5.549549 42 H 11.824327 4.890380 3.588089 2.544640 6.823659 43 H 6.630905 5.145044 4.654733 5.372544 5.919673 44 H 11.034045 6.955118 4.763839 5.186170 7.107926 45 H 4.580170 6.837146 5.914309 7.076170 6.693364 46 H 4.596624 5.569424 4.485457 6.007440 3.808795 47 H 2.673788 8.950455 7.708611 9.122289 8.185017 48 H 2.674431 8.045494 6.697169 8.343861 6.072724 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979780 4.813904 0.000000 39 H 3.150823 4.694772 2.413515 0.000000 40 H 4.942855 6.142394 6.049009 4.950044 0.000000 41 H 4.508291 6.276447 4.768304 2.500100 4.298667 42 H 6.392824 7.164347 4.507445 5.345869 4.639841 43 H 6.815959 5.598576 6.650153 8.331182 9.347671 44 H 7.242551 8.325091 3.665314 4.650119 7.100198 45 H 7.997257 6.729869 7.455310 9.302925 11.181099 46 H 5.517855 4.920989 4.374472 6.001159 9.482352 47 H 9.728452 8.524119 8.818556 10.742196 13.283593 48 H 7.835671 7.198966 6.444961 8.069159 11.911491 41 42 43 44 45 41 H 0.000000 42 H 6.217770 0.000000 43 H 10.472525 7.597199 0.000000 44 H 5.775708 4.165362 9.283996 0.000000 45 H 11.649126 9.214023 2.255998 10.091522 0.000000 46 H 8.468168 7.982869 4.790300 7.426975 4.295989 47 H 13.195831 11.109416 4.703397 11.264557 2.453585 48 H 10.510216 10.134695 6.341536 8.971668 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334277604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3314 550. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000643 -0.000002547 -0.000001693 2 9 0.000000427 -0.000002023 -0.000000183 3 9 -0.000000310 0.000001279 0.000000366 4 8 -0.000000438 0.000001324 0.000000694 5 7 0.000000129 -0.000000766 0.000002645 6 7 -0.000000166 -0.000000220 -0.000001139 7 7 -0.000000426 0.000000508 0.000003534 8 7 0.000000238 -0.000000827 0.000004794 9 7 -0.000000481 0.000001995 -0.000000652 10 6 0.000000016 0.000000116 0.000000182 11 6 0.000000204 -0.000000275 -0.000001481 12 6 0.000000257 -0.000001262 0.000001147 13 6 0.000000083 0.000000383 0.000000421 14 6 -0.000000142 0.000001108 -0.000002303 15 6 0.000000357 -0.000001030 -0.000001889 16 6 0.000000374 -0.000000587 -0.000000153 17 6 -0.000000463 0.000001780 0.000000436 18 6 0.000000492 -0.000000938 -0.000001475 19 6 -0.000000357 -0.000000412 -0.000000263 20 6 -0.000000352 0.000002069 0.000000596 21 6 0.000000089 -0.000001783 0.000003628 22 6 0.000000455 -0.000002619 -0.000001906 23 6 -0.000000086 0.000000930 0.000000558 24 6 0.000000023 -0.000000459 -0.000001439 25 6 -0.000000057 0.000000197 0.000004305 26 6 0.000000197 -0.000001153 -0.000001743 27 6 -0.000000165 0.000000949 -0.000000610 28 6 0.000000173 -0.000000505 -0.000001699 29 6 -0.000000245 0.000001684 -0.000000724 30 6 -0.000000232 0.000000768 -0.000000798 31 6 -0.000000035 0.000001664 -0.000001009 32 1 0.000000236 -0.000001253 -0.000001711 33 1 0.000000198 -0.000001256 0.000001278 34 1 0.000000395 -0.000002179 0.000000953 35 1 -0.000000296 0.000001760 -0.000002123 36 1 -0.000000241 0.000001325 -0.000002432 37 1 0.000000045 0.000000573 -0.000003570 38 1 -0.000000259 0.000001217 0.000001731 39 1 -0.000000568 0.000002578 0.000000751 40 1 0.000000312 -0.000001226 -0.000000154 41 1 -0.000000607 0.000003131 0.000000929 42 1 0.000000362 -0.000002679 0.000003338 43 1 0.000000725 -0.000003344 -0.000001951 44 1 -0.000000424 0.000001106 0.000005489 45 1 0.000000510 -0.000002321 -0.000001896 46 1 -0.000000338 0.000001629 -0.000000726 47 1 0.000000262 -0.000001171 -0.000001689 48 1 -0.000000509 0.000002763 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005489 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000070 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= -6.82D-12 DEPred=-1.21D-11 R= 5.64D-01 Trust test= 5.64D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.22736440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10114 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 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0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00552 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000040 0.000004 NO Predicted change in Energy=-1.948246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704241 2.570934 2 9 0 -3.564827 -1.109995 1.739307 3 9 0 -6.999541 -1.094743 -1.432839 4 8 0 -0.861946 0.278077 -1.256837 5 7 0 -2.124852 2.034350 0.723243 6 7 0 1.547887 -1.024375 0.235685 7 7 0 -1.821433 2.733854 -0.390108 8 7 0 -3.503585 3.733387 0.726721 9 7 0 8.642984 0.946311 -1.673466 10 6 0 -1.552121 -0.212987 -0.137292 11 6 0 -0.886016 -1.565469 0.263602 12 6 0 -1.425671 0.802119 1.021583 13 6 0 -3.028445 -0.454668 -0.474032 14 6 0 -0.803077 -2.517097 -0.931025 15 6 0 0.477281 -1.386063 0.874184 16 6 0 -3.962273 -0.887637 0.467552 17 6 0 -3.505732 -0.250982 -1.770248 18 6 0 2.648439 -0.970074 1.060243 19 6 0 -5.297760 -1.109823 0.177546 20 6 0 -4.837576 -0.460826 -2.112663 21 6 0 -3.129671 2.640719 1.372358 22 6 0 2.400716 -1.306912 2.367884 23 6 0 -5.712824 -0.887153 -1.126591 24 6 0 3.943322 -0.567490 0.493730 25 6 0 -2.678067 3.740848 -0.344505 26 6 0 5.121895 -0.592248 1.253808 27 6 0 4.010140 -0.145506 -0.841777 28 6 0 6.330841 -0.203731 0.702295 29 6 0 5.214316 0.244656 -1.404735 30 6 0 6.383956 0.218529 -0.633800 31 6 0 7.629348 0.619690 -1.207284 32 1 0 -1.529997 -2.010450 1.028562 33 1 0 -0.367236 1.031193 1.170282 34 1 0 -1.840339 0.404093 1.947711 35 1 0 -0.145412 -2.104214 -1.697321 36 1 0 -1.793413 -2.677835 -1.364699 37 1 0 -0.405298 -3.484066 -0.612454 38 1 0 -1.056706 1.232918 -1.319119 39 1 0 -2.797711 0.074443 -2.524076 40 1 0 -5.986096 -1.444454 0.944367 41 1 0 -5.195987 -0.299721 -3.123047 42 1 0 -3.544020 2.261811 2.296353 43 1 0 3.083540 -1.339257 3.204863 44 1 0 -2.698162 4.503514 -1.110926 45 1 0 5.101936 -0.923729 2.286714 46 1 0 3.099317 -0.127534 -1.429615 47 1 0 7.236922 -0.227484 1.298199 48 1 0 5.255672 0.571072 -2.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601756 4.267222 6.291716 0.000000 5 N 5.064517 3.604555 6.180818 2.932600 0.000000 6 N 2.560083 5.329921 8.709044 3.119503 4.804428 7 N 5.922073 4.727473 6.523668 2.775370 1.349415 8 N 7.145093 4.948477 6.340051 4.780369 2.188069 9 N 9.346512 12.841575 15.776957 9.537494 11.084869 10 C 3.853948 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662101 2.957582 6.378895 2.404912 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906056 14 C 3.915739 4.091194 6.377388 2.814714 5.019897 15 C 1.747558 4.142859 7.830076 3.017307 4.300360 16 C 5.223599 1.350839 3.588785 3.734225 3.461141 17 C 6.249761 3.613637 3.610052 2.744649 3.653364 18 C 2.535651 6.251830 9.965667 4.387430 5.650172 19 C 6.530195 2.332843 2.342995 4.864172 4.500106 20 C 7.395310 4.108404 2.353318 4.133286 4.650499 21 C 5.946292 3.793661 6.066193 4.199681 1.341154 22 C 1.711045 6.001799 10.141763 5.127939 5.860857 23 C 7.489519 3.588442 1.338851 4.990565 4.983032 24 C 3.976363 7.630077 11.123665 5.183634 6.606435 25 C 7.063478 5.353438 6.575907 4.015150 2.087647 26 C 4.700494 8.715671 12.425771 6.547301 7.726310 27 C 4.971126 8.060543 11.066322 4.908046 6.696207 28 C 6.074675 9.991044 13.529664 7.470376 8.746896 29 C 6.288425 9.423026 12.287110 6.078153 7.848228 30 C 6.761767 10.313821 13.471494 7.272882 8.805600 31 C 8.186359 11.704006 14.730735 8.498307 10.043536 32 H 2.768743 2.335918 6.067366 3.302529 4.099693 33 H 3.269576 3.890123 7.435274 2.588982 2.072530 34 H 3.396692 2.304290 6.347597 3.352948 2.058642 35 H 4.379238 4.948867 6.933114 2.526411 5.187005 36 H 4.785428 3.902676 5.441930 3.101077 5.164692 37 H 3.825422 4.598871 7.061582 3.844148 5.932442 38 H 5.198032 4.597160 6.383434 0.976489 2.440179 39 H 6.457640 4.490856 4.495906 2.322616 3.852149 40 H 6.933474 2.570279 2.607772 5.836893 5.201940 41 H 8.350778 5.192275 2.596473 4.753999 5.447358 42 H 5.850976 3.417573 6.092122 4.873795 2.130833 43 H 2.446576 6.811843 11.101198 6.171661 6.683338 44 H 7.998399 6.355030 7.067246 4.609479 3.128838 45 H 4.431604 8.686031 12.661362 7.040524 7.963739 46 H 4.900507 7.444334 10.145069 3.985721 6.049833 47 H 6.774614 10.846713 14.521969 8.507376 9.648278 48 H 7.112146 9.903596 12.408728 6.237581 8.161489 6 7 8 9 10 6 N 0.000000 7 N 5.086081 0.000000 8 N 6.956636 2.253000 0.000000 9 N 7.607158 10.693284 12.691250 0.000000 10 C 3.226068 2.969902 4.486491 10.375161 0.000000 11 C 2.493481 4.448204 5.928239 10.043063 1.560005 12 C 3.577117 2.425098 3.605136 10.424101 1.545775 13 C 4.665950 3.410366 4.382622 11.816245 1.533407 14 C 3.019349 5.376070 7.007811 10.088334 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516731 4.293480 4.650960 12.916649 2.574844 17 C 5.491901 3.694712 4.702133 12.207955 2.546485 18 C 1.376248 5.983507 7.751206 6.861506 4.433055 19 C 6.846427 5.213534 5.193971 14.212609 3.864356 20 C 6.826893 4.719141 5.237657 13.560915 3.841579 21 C 6.050164 2.196917 1.323096 12.277762 3.593236 22 C 2.313746 6.462264 7.934659 7.770162 4.805986 23 C 7.388677 5.366286 5.446548 14.482744 4.329510 24 C 2.452231 6.701675 8.602805 5.392138 5.542902 25 C 6.395519 1.322852 1.352428 11.736343 4.116249 26 C 3.741235 7.872434 9.663739 4.830544 6.827993 27 C 2.827724 6.519353 8.600120 4.831875 5.607103 28 C 4.875226 8.733975 10.593274 3.508965 7.927553 29 C 4.212376 7.531755 9.628922 3.510029 6.899313 30 C 5.068371 8.585724 10.581527 2.591095 7.963294 31 C 6.462915 9.718782 11.720823 1.162525 9.281035 32 H 3.327817 4.960442 6.080940 10.933111 2.142564 33 H 2.960832 2.729205 4.163566 9.448713 2.159094 34 H 4.056061 3.300537 3.916811 11.104368 2.193421 35 H 2.787440 5.284388 7.157576 9.302804 2.826528 36 H 4.057024 5.498818 6.957190 11.052065 2.764096 37 H 3.253360 6.381020 7.967710 10.130419 3.498706 38 H 3.781096 1.923715 4.052780 9.710390 1.932044 39 H 5.263830 3.546746 4.945079 11.505354 2.707554 40 H 7.578891 6.048429 5.746327 15.052534 4.727222 41 H 7.568755 5.297089 5.826740 13.970361 4.711689 42 H 6.401007 3.226019 2.151956 12.884605 4.001864 43 H 3.357589 7.319345 8.675432 7.741403 5.824761 44 H 7.099285 2.102362 2.149127 11.899232 4.950430 45 H 4.104646 8.275043 9.908446 5.631970 7.117404 46 H 2.446320 5.786354 7.947000 5.651978 4.828382 47 H 5.842010 9.678517 11.461831 3.490787 8.905510 48 H 4.841937 7.678472 9.835823 3.492843 7.228854 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903634 3.869793 2.485425 0.000000 16 C 3.156645 3.097834 1.395018 3.819905 4.485913 17 C 3.567538 3.637306 1.396233 3.625454 4.913840 18 C 3.671718 4.443032 5.903106 4.274505 2.218467 19 C 4.436045 4.400113 2.450218 4.838545 5.823462 20 C 4.741486 4.802044 2.440923 4.679925 6.166443 21 C 4.894419 2.531227 3.605666 6.109147 5.428927 22 C 3.911198 4.571846 6.186971 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176927 6.524523 24 C 4.936743 5.566017 7.039520 5.325336 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142201 26 C 6.166253 6.698419 8.332612 6.601806 4.727230 27 C 5.216369 5.823928 7.054963 5.366513 4.118810 28 C 7.357297 7.827973 9.436258 7.675428 5.974247 29 C 6.578294 7.091347 8.324564 6.637823 5.503837 30 C 7.539263 8.004446 9.437798 7.695807 6.303773 31 C 8.913465 9.327084 10.736874 9.001197 7.714118 32 H 1.094479 2.814512 2.631273 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119051 35 H 2.164246 4.180702 3.539678 1.090966 2.741555 36 H 2.170735 4.235523 2.694636 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219488 2.408445 2.729446 3.778565 3.744697 39 H 3.756998 3.870878 2.129760 3.637644 4.940326 40 H 5.146736 5.084341 3.426255 5.615277 6.464021 41 H 5.625598 5.710280 3.426299 5.386964 7.024526 42 H 5.083811 2.871087 3.914091 6.384880 5.612522 43 H 4.945662 5.448412 7.188403 5.796436 3.496690 44 H 6.481184 4.457258 5.009819 7.274111 6.979341 45 H 6.352983 6.869408 8.599119 6.910995 4.857616 46 H 4.562622 5.229545 6.210445 4.602965 3.710318 47 H 8.297151 8.727950 10.419701 8.651783 6.871306 48 H 7.041766 7.527673 8.575422 6.965465 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811945 0.000000 19 C 1.384556 2.782601 7.996297 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736468 4.287112 6.820689 4.493857 4.968087 22 C 6.653923 7.288708 1.372863 8.006433 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912118 7.791931 1.469603 9.262380 9.160176 25 C 4.871499 4.318852 7.248295 5.537539 5.044198 26 C 9.122914 9.148625 2.509623 10.487871 10.513870 27 C 8.113228 7.573738 2.480287 9.413072 8.944085 28 C 10.318480 10.142676 3.778293 11.675647 11.520574 29 C 9.433839 8.741767 3.759709 10.716434 10.101455 30 C 10.463319 9.965836 4.270439 11.784961 11.338930 31 C 11.808589 11.183247 5.698989 13.115605 12.546371 32 H 2.737044 3.851311 4.306125 3.966283 4.817542 33 H 4.135217 4.487855 3.620977 5.466218 5.743499 34 H 2.891719 4.126242 4.777559 4.168835 5.120366 35 H 4.553588 3.838169 4.086078 5.572309 4.988952 36 H 3.356472 2.997687 5.341052 4.137346 3.839468 37 H 4.534306 4.626663 4.294576 5.495208 5.570969 38 H 4.016375 2.898828 4.923681 5.070994 4.218229 39 H 3.351364 1.084183 6.602947 3.866716 2.148679 40 H 2.152500 3.865968 8.648333 1.083420 3.410580 41 H 3.841887 2.165503 8.915398 3.400079 1.084108 42 H 3.665852 4.780464 7.093631 4.351191 5.340923 43 H 7.572339 8.327940 2.219235 8.914229 9.580804 44 H 5.757957 4.867453 7.953633 6.318830 5.497748 45 H 9.245028 9.539575 2.743361 10.613053 10.879462 46 H 7.351397 6.614979 2.666938 8.605739 7.973199 47 H 11.249344 11.172311 4.654271 12.615571 12.549180 48 H 9.774633 8.825222 4.627522 11.002000 10.151091 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036199 8.844042 0.000000 24 C 7.816126 2.537485 9.796366 0.000000 25 C 2.088504 7.657087 5.589258 7.944004 0.000000 26 C 8.863096 3.026008 11.097045 1.402628 9.064752 27 C 7.977615 3.773729 9.755367 1.402182 7.751331 28 C 9.901574 4.408750 12.200892 2.424060 9.890193 29 C 9.114575 4.955438 10.989119 2.424701 8.696962 30 C 10.020019 5.215677 12.157198 2.801044 9.726802 31 C 11.247026 6.620590 13.427235 4.229613 10.804111 32 H 4.930571 4.211799 4.837616 5.685543 6.023356 33 H 3.203506 3.816091 6.126253 4.646980 3.869981 34 H 2.644977 4.592454 5.110263 6.042249 4.134003 35 H 6.390862 4.862546 5.727395 4.886713 6.512235 36 H 6.128954 5.779474 4.315672 6.388853 6.559185 37 H 6.991043 4.636392 5.931115 5.351687 7.578698 38 H 3.677382 5.656721 5.119688 5.614995 3.141401 39 H 4.677410 7.270699 3.372761 7.413552 4.267009 40 H 5.003097 8.507875 2.161973 9.978250 6.284235 41 H 5.755391 9.427336 2.144303 9.832586 5.512388 42 H 1.081213 6.934032 5.131883 8.204553 3.148263 43 H 7.602780 1.080661 9.815392 2.947048 8.461773 44 H 3.134151 8.477130 6.176384 8.508778 1.081417 45 H 9.016689 2.729470 11.340680 2.164275 9.445107 46 H 7.369841 4.037323 8.850009 2.145964 7.037045 47 H 10.756315 5.069346 13.191311 3.407429 10.805236 48 H 9.440339 5.897361 11.142505 3.408302 8.796390 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805123 6.137532 8.072389 7.516129 8.388233 33 H 5.724780 4.959277 6.827027 6.197022 7.035179 34 H 7.067313 6.504722 8.287865 7.812328 8.621930 35 H 6.224124 4.673018 7.163228 5.859136 7.011338 36 H 7.682951 6.353531 8.740547 7.592813 8.705889 37 H 6.511176 5.540276 7.606887 6.790518 7.733282 38 H 6.937312 5.272649 7.792684 6.348992 7.540696 39 H 8.799832 7.016077 9.685934 8.091629 9.375335 40 H 11.144930 10.237299 12.381637 11.568085 12.580712 41 H 11.211652 9.485818 12.145379 10.565195 11.855801 42 H 9.183172 8.526920 10.302078 9.719846 10.551091 43 H 2.918824 4.319598 4.254085 5.319529 5.296677 44 H 9.628710 8.166220 10.342573 8.990634 10.053538 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408938 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788270 0.000000 33 H 8.352695 3.259400 0.000000 34 H 9.983759 2.602146 1.779798 0.000000 35 H 8.252677 3.058808 4.254777 4.738211 0.000000 36 H 9.984331 2.498497 4.713491 4.524659 1.776397 37 H 9.041580 2.475768 4.854602 4.871506 1.774393 38 H 8.708392 4.031755 2.590980 3.460233 3.479934 39 H 10.524010 4.309886 4.524473 4.584987 3.530547 40 H 13.938099 4.492690 6.144220 4.648776 6.444175 41 H 13.000180 5.796718 6.597033 6.121137 5.549523 42 H 11.824389 4.890378 3.588093 2.544641 6.823646 43 H 6.630904 5.145047 4.654719 5.372549 5.919687 44 H 11.034076 6.955124 4.763836 5.186171 7.107915 45 H 4.580172 6.837137 5.914388 7.076244 6.693335 46 H 4.596625 5.569430 4.485432 6.007425 3.808831 47 H 2.673788 8.950449 7.708687 9.122358 8.184992 48 H 2.674430 8.045498 6.697170 8.343864 6.072742 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979799 4.813901 0.000000 39 H 3.150842 4.694777 2.413521 0.000000 40 H 4.942833 6.142394 6.049014 4.950044 0.000000 41 H 4.508296 6.276451 4.768311 2.500099 4.298667 42 H 6.392811 7.164345 4.507437 5.345847 4.639828 43 H 6.815963 5.598581 6.650123 8.331171 9.347685 44 H 7.242565 8.325091 3.665313 4.650115 7.100215 45 H 7.997221 6.729794 7.455336 9.302928 11.181123 46 H 5.517885 4.921015 4.374421 6.001131 9.482341 47 H 9.728421 8.524051 8.818581 10.742197 13.283614 48 H 7.835690 7.198969 6.444933 8.069135 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217744 0.000000 43 H 10.472519 7.597212 0.000000 44 H 5.775710 4.165363 9.283969 0.000000 45 H 11.649126 9.214137 2.256011 10.091603 0.000000 46 H 8.468142 7.982839 4.790293 7.426905 4.295988 47 H 13.195827 11.109528 4.703402 11.264640 2.453586 48 H 10.510189 10.134691 6.341530 8.971623 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332160526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1446 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1621 753. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000513 -0.000002998 -0.000002128 2 9 0.000000377 -0.000001966 -0.000000561 3 9 -0.000000191 0.000001251 0.000000452 4 8 -0.000000080 0.000001249 0.000000417 5 7 0.000000066 -0.000000962 0.000002711 6 7 0.000000362 -0.000000233 -0.000001529 7 7 0.000000115 0.000000119 0.000003212 8 7 -0.000000257 -0.000000982 0.000004814 9 7 -0.000000272 0.000002144 -0.000000787 10 6 -0.000000008 0.000000023 0.000000175 11 6 -0.000000003 -0.000000403 -0.000001238 12 6 0.000000089 -0.000001003 0.000001380 13 6 -0.000000275 0.000000405 -0.000000054 14 6 -0.000000050 0.000000722 -0.000002582 15 6 0.000000170 -0.000000806 -0.000001012 16 6 -0.000000146 -0.000000766 0.000000285 17 6 -0.000000283 0.000001703 0.000000677 18 6 -0.000000146 -0.000001222 -0.000001607 19 6 0.000000613 -0.000000378 0.000000436 20 6 -0.000000487 0.000002067 0.000000667 21 6 0.000000327 -0.000001380 0.000003544 22 6 0.000000678 -0.000002282 -0.000001635 23 6 -0.000000381 0.000001083 -0.000000056 24 6 0.000000284 -0.000000361 -0.000001205 25 6 -0.000000339 0.000000266 0.000005104 26 6 0.000000439 -0.000001226 -0.000001443 27 6 -0.000000174 0.000001114 -0.000001332 28 6 0.000000137 -0.000000626 -0.000001149 29 6 -0.000000357 0.000001626 -0.000000760 30 6 -0.000000042 0.000001003 -0.000001296 31 6 -0.000000572 0.000001344 -0.000000653 32 1 0.000000339 -0.000001066 -0.000001754 33 1 0.000000221 -0.000001326 0.000001261 34 1 0.000000390 -0.000002161 0.000000875 35 1 -0.000000271 0.000001818 -0.000002114 36 1 -0.000000143 0.000001435 -0.000002332 37 1 -0.000000083 0.000000683 -0.000003496 38 1 -0.000000397 0.000001495 0.000001519 39 1 -0.000000491 0.000002563 0.000000794 40 1 0.000000154 -0.000001250 -0.000000220 41 1 -0.000000689 0.000003129 0.000000812 42 1 0.000000452 -0.000002487 0.000003168 43 1 0.000000735 -0.000003325 -0.000002004 44 1 -0.000000337 0.000001022 0.000005436 45 1 0.000000511 -0.000002251 -0.000002053 46 1 -0.000000243 0.000001585 -0.000000643 47 1 0.000000303 -0.000001147 -0.000001656 48 1 -0.000000560 0.000002757 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005436 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000088 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= 2.18D-11 DEPred=-1.95D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.17936190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45113 0.54887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.990846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704284 2.570919 2 9 0 -3.564820 -1.109985 1.739311 3 9 0 -6.999551 -1.094724 -1.432817 4 8 0 -0.861948 0.278066 -1.256850 5 7 0 -2.124835 2.034347 0.723238 6 7 0 1.547883 -1.024379 0.235680 7 7 0 -1.821425 2.733847 -0.390118 8 7 0 -3.503559 3.733392 0.726727 9 7 0 8.642974 0.946349 -1.673446 10 6 0 -1.552120 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263592 12 6 0 -1.425658 0.802113 1.021573 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517106 -0.931035 15 6 0 0.477278 -1.386078 0.874176 16 6 0 -3.962272 -0.887628 0.467557 17 6 0 -3.505739 -0.250983 -1.770247 18 6 0 2.648435 -0.970087 1.060239 19 6 0 -5.297761 -1.109808 0.177559 20 6 0 -4.837586 -0.460821 -2.112655 21 6 0 -3.129643 2.640724 1.372363 22 6 0 2.400714 -1.306946 2.367875 23 6 0 -5.712831 -0.887140 -1.126576 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678052 3.740846 -0.344508 26 6 0 5.121884 -0.592216 1.253821 27 6 0 4.010141 -0.145529 -0.841783 28 6 0 6.330829 -0.203690 0.702312 29 6 0 5.214316 0.244643 -1.404736 30 6 0 6.383949 0.218547 -0.633790 31 6 0 7.629340 0.619718 -1.207268 32 1 0 -1.530002 -2.010456 1.028552 33 1 0 -0.367221 1.031181 1.170265 34 1 0 -1.840323 0.404089 1.947704 35 1 0 -0.145410 -2.104228 -1.697327 36 1 0 -1.793419 -2.677833 -1.364714 37 1 0 -0.405317 -3.484079 -0.612462 38 1 0 -1.056708 1.232907 -1.319136 39 1 0 -2.797719 0.074435 -2.524079 40 1 0 -5.986096 -1.444434 0.944383 41 1 0 -5.196002 -0.299718 -3.123038 42 1 0 -3.543983 2.261822 2.296363 43 1 0 3.083539 -1.339305 3.204853 44 1 0 -2.698152 4.503509 -1.110931 45 1 0 5.101920 -0.923676 2.286734 46 1 0 3.099323 -0.127581 -1.429628 47 1 0 7.236904 -0.227417 1.298226 48 1 0 5.255677 0.571042 -2.438500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064533 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804412 7 N 5.922093 4.727467 6.523662 2.775370 1.349415 8 N 7.145108 4.948473 6.340055 4.780373 2.188069 9 N 9.346512 12.841560 15.776960 9.537489 11.084834 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793659 6.066201 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127949 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123665 5.183635 6.606414 25 C 7.063497 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715653 12.425768 6.547297 7.726273 27 C 4.971127 8.060536 11.066327 4.908050 6.696199 28 C 6.074675 9.991026 13.529662 7.470371 8.746857 29 C 6.288426 9.423018 12.287116 6.078154 7.848213 30 C 6.761767 10.313807 13.471496 7.272879 8.805570 31 C 8.186359 11.703991 14.730737 8.498303 10.043503 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269598 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379227 4.948875 6.933131 2.526415 5.187009 36 H 4.785422 3.902688 5.441937 3.101067 5.164690 37 H 3.825408 4.598871 7.061581 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850983 3.417576 6.092137 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171673 6.683345 44 H 7.998419 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686010 12.661356 7.040518 7.963694 46 H 4.900507 7.444333 10.145079 3.985732 6.049842 47 H 6.774614 10.846692 14.521965 8.507369 9.648230 48 H 7.112147 9.903591 12.408738 6.237584 8.161483 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693256 12.691206 0.000000 10 C 3.226063 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410362 4.382625 11.816240 1.533407 14 C 3.019355 5.376069 7.007815 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293474 4.650959 12.916640 2.574844 17 C 5.491902 3.694710 4.702141 12.207957 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212604 3.864356 20 C 6.826895 4.719138 5.237666 13.560919 3.841579 21 C 6.050147 2.196917 1.323096 12.277718 3.593239 22 C 2.313746 6.462274 7.934659 7.770162 4.805989 23 C 7.388677 5.366280 5.446552 14.482745 4.329510 24 C 2.452232 6.701662 8.602782 5.392137 5.542896 25 C 6.395508 1.322852 1.352428 11.736308 4.116249 26 C 3.741237 7.872405 9.663694 4.830544 6.827983 27 C 2.827722 6.519352 8.600112 4.831874 5.607101 28 C 4.875227 8.733943 10.593224 3.508965 7.927541 29 C 4.212375 7.531748 9.628907 3.510028 6.899309 30 C 5.068370 8.585701 10.581492 2.591095 7.963286 31 C 6.462915 9.718756 11.720783 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960811 2.729208 4.163567 9.448678 2.159093 34 H 4.056043 3.300537 3.916810 11.104336 2.193421 35 H 2.787443 5.284391 7.157585 9.302811 2.826532 36 H 4.057028 5.498809 6.957192 11.052073 2.764092 37 H 3.253377 6.381019 7.967712 10.130447 3.498705 38 H 3.781096 1.923717 4.052784 9.710381 1.932044 39 H 5.263832 3.546747 4.945090 11.505359 2.707553 40 H 7.578888 6.048422 5.746324 15.052527 4.727222 41 H 7.568759 5.297088 5.826751 13.970371 4.711690 42 H 6.400987 3.226019 2.151955 12.884556 4.001868 43 H 3.357589 7.319361 8.675438 7.741404 5.824766 44 H 7.099276 2.102362 2.149127 11.899200 4.950428 45 H 4.104649 8.275006 9.908390 5.631970 7.117392 46 H 2.446316 5.786372 7.947014 5.651977 4.828387 47 H 5.842012 9.678476 11.461770 3.490787 8.905497 48 H 4.841935 7.678474 9.835819 3.492842 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671717 4.443020 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565998 7.039517 5.325344 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698388 8.332604 6.601821 4.727231 27 C 5.216368 5.823918 7.054965 5.366514 4.118810 28 C 7.357299 7.827941 9.436251 7.675443 5.974248 29 C 6.578293 7.091333 8.324565 6.637827 5.503836 30 C 7.539263 8.004420 9.437794 7.695817 6.303773 31 C 8.913465 9.327057 10.736869 9.001208 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979343 45 H 6.352987 6.869371 8.599109 6.911015 4.857618 46 H 4.562619 5.229547 6.210452 4.602956 3.710316 47 H 8.297154 8.727912 10.419692 8.651802 6.871307 48 H 7.041765 7.527665 8.575425 6.965464 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287122 6.820672 4.493861 4.968098 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871493 4.318854 7.248288 5.537533 5.044198 26 C 9.122903 9.148623 2.509623 10.487862 10.513870 27 C 8.113227 7.573745 2.480287 9.413072 8.944093 28 C 10.318469 10.142675 3.778293 11.675638 11.520575 29 C 9.433837 8.741773 3.759709 10.716434 10.101463 30 C 10.463311 9.965838 4.270439 11.784955 11.338935 31 C 11.808581 11.183249 5.698989 13.115599 12.546375 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743500 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553600 3.838183 4.086076 5.572323 4.988968 36 H 3.356482 2.997682 5.341054 4.137357 3.839468 37 H 4.534306 4.626661 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780478 7.093609 4.351202 5.340939 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757950 4.867453 7.953630 6.318821 5.497745 45 H 9.245014 9.539571 2.743362 10.613041 10.879460 46 H 7.351401 6.614990 2.666938 8.605744 7.973211 47 H 11.249330 11.172308 4.654271 12.615559 12.549179 48 H 9.774634 8.825231 4.627522 11.002003 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816099 2.537486 9.796365 0.000000 25 C 2.088504 7.657094 5.589255 7.943988 0.000000 26 C 8.863049 3.026007 11.097041 1.402629 9.064717 27 C 7.977603 3.773731 9.755371 1.402182 7.751330 28 C 9.901524 4.408750 12.200889 2.424060 9.890154 29 C 9.114555 4.955439 10.989123 2.424701 8.696953 30 C 10.019981 5.215677 12.157199 2.801044 9.726775 31 C 11.246984 6.620590 13.427236 4.229613 10.804079 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646955 3.869982 34 H 2.644976 4.592448 5.110263 6.042226 4.134002 35 H 6.390869 4.862538 5.727411 4.886716 6.512242 36 H 6.128958 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636392 5.931114 5.351707 7.578699 38 H 3.677386 5.656737 5.119683 5.614996 3.141403 39 H 4.677421 7.270705 3.372761 7.413557 4.267015 40 H 5.003099 8.507868 2.161972 9.978244 6.284228 41 H 5.755403 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934021 5.131898 8.204521 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461786 44 H 3.134150 8.477140 6.176377 8.508766 1.081417 45 H 9.016632 2.729468 11.340673 2.164275 9.445061 46 H 7.369849 4.037324 8.850018 2.145964 7.037064 47 H 10.756255 5.069345 13.191305 3.407429 10.805186 48 H 9.440330 5.897363 11.142513 3.408302 8.796392 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724743 4.959262 6.826988 6.197002 7.035147 34 H 7.067278 6.504709 8.287829 7.812311 8.621901 35 H 6.224134 4.673014 7.163239 5.859135 7.011343 36 H 7.682964 6.353529 8.740560 7.592813 8.705896 37 H 6.511208 5.540286 7.606921 6.790533 7.733307 38 H 6.937304 5.272657 7.792674 6.348995 7.540690 39 H 8.799834 7.016086 9.685936 8.091638 9.375340 40 H 11.144920 10.237299 12.381626 11.568083 12.580706 41 H 11.211655 9.485829 12.145384 10.565207 11.855810 42 H 9.183119 8.526903 10.302022 9.719822 10.551048 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628677 8.166222 10.342537 8.990629 10.053513 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352662 3.259402 0.000000 34 H 9.983729 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254771 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524660 1.776397 37 H 9.041607 2.475765 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530558 40 H 13.938092 4.492687 6.144220 4.648776 6.444189 41 H 13.000189 5.796713 6.597035 6.121139 5.549539 42 H 11.824343 4.890380 3.588090 2.544640 6.823654 43 H 6.630904 5.145045 4.654728 5.372547 5.919678 44 H 11.034047 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914345 7.076202 6.693349 46 H 4.596624 5.569427 4.485432 6.007424 3.808817 47 H 2.673788 8.950452 7.708642 9.122317 8.185006 48 H 2.674431 8.045497 6.697156 8.343852 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345861 4.639837 43 H 6.815960 5.598577 6.650142 8.331178 9.347676 44 H 7.242556 8.325091 3.665314 4.650118 7.100205 45 H 7.997240 6.729834 7.455324 9.302928 11.181109 46 H 5.517873 4.921010 4.374440 6.001145 9.482345 47 H 9.728439 8.524090 8.818567 10.742197 13.283601 48 H 7.835685 7.198977 6.444940 8.069147 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775710 4.165362 9.283987 0.000000 45 H 11.649127 9.214073 2.256004 10.091561 0.000000 46 H 8.468156 7.982842 4.790297 7.426929 4.295989 47 H 13.195830 11.109461 4.703399 11.264592 2.453585 48 H 10.510204 10.134677 6.341533 8.971629 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334415758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1473 483. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000611 -0.000002737 -0.000001861 2 9 0.000000417 -0.000002010 -0.000000288 3 9 -0.000000239 0.000001271 0.000000399 4 8 -0.000000273 0.000001287 0.000000577 5 7 0.000000110 -0.000000901 0.000002724 6 7 0.000000119 -0.000000231 -0.000001332 7 7 -0.000000164 0.000000348 0.000003402 8 7 0.000000031 -0.000000920 0.000004788 9 7 -0.000000380 0.000002053 -0.000000719 10 6 -0.000000019 0.000000069 0.000000213 11 6 0.000000086 -0.000000323 -0.000001404 12 6 0.000000203 -0.000001193 0.000001244 13 6 -0.000000058 0.000000378 0.000000272 14 6 -0.000000114 0.000000954 -0.000002419 15 6 0.000000194 -0.000000933 -0.000001491 16 6 0.000000097 -0.000000641 -0.000000116 17 6 -0.000000360 0.000001748 0.000000568 18 6 0.000000296 -0.000001061 -0.000001484 19 6 0.000000057 -0.000000392 -0.000000009 20 6 -0.000000446 0.000002062 0.000000624 21 6 0.000000183 -0.000001569 0.000003555 22 6 0.000000534 -0.000002456 -0.000001823 23 6 -0.000000213 0.000000971 0.000000398 24 6 0.000000098 -0.000000413 -0.000001355 25 6 -0.000000226 0.000000270 0.000004665 26 6 0.000000275 -0.000001187 -0.000001632 27 6 -0.000000173 0.000001011 -0.000000876 28 6 0.000000170 -0.000000559 -0.000001459 29 6 -0.000000324 0.000001660 -0.000000744 30 6 -0.000000152 0.000000860 -0.000000988 31 6 -0.000000251 0.000001539 -0.000000861 32 1 0.000000296 -0.000001177 -0.000001730 33 1 0.000000205 -0.000001279 0.000001272 34 1 0.000000401 -0.000002149 0.000000904 35 1 -0.000000283 0.000001782 -0.000002124 36 1 -0.000000191 0.000001370 -0.000002386 37 1 -0.000000005 0.000000609 -0.000003540 38 1 -0.000000316 0.000001355 0.000001623 39 1 -0.000000527 0.000002580 0.000000755 40 1 0.000000261 -0.000001233 -0.000000192 41 1 -0.000000646 0.000003135 0.000000857 42 1 0.000000408 -0.000002596 0.000003252 43 1 0.000000716 -0.000003335 -0.000001991 44 1 -0.000000385 0.000001067 0.000005471 45 1 0.000000518 -0.000002299 -0.000001957 46 1 -0.000000293 0.000001618 -0.000000697 47 1 0.000000281 -0.000001170 -0.000001675 48 1 -0.000000530 0.000002768 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 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= -9.55D-12 DEPred=-1.99D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.85815124D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.365350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704255 2.570930 2 9 0 -3.564825 -1.109989 1.739309 3 9 0 -6.999544 -1.094738 -1.432832 4 8 0 -0.861946 0.278073 -1.256842 5 7 0 -2.124847 2.034350 0.723240 6 7 0 1.547886 -1.024376 0.235684 7 7 0 -1.821431 2.733852 -0.390113 8 7 0 -3.503579 3.733388 0.726720 9 7 0 8.642980 0.946324 -1.673459 10 6 0 -1.552120 -0.212989 -0.137295 11 6 0 -0.886018 -1.565471 0.263600 12 6 0 -1.425666 0.802118 1.021579 13 6 0 -3.028446 -0.454668 -0.474033 14 6 0 -0.803080 -2.517101 -0.931025 15 6 0 0.477280 -1.386067 0.874183 16 6 0 -3.962272 -0.887633 0.467554 17 6 0 -3.505734 -0.250984 -1.770248 18 6 0 2.648438 -0.970078 1.060242 19 6 0 -5.297760 -1.109817 0.177550 20 6 0 -4.837579 -0.460826 -2.112661 21 6 0 -3.129662 2.640721 1.372357 22 6 0 2.400716 -1.306922 2.367882 23 6 0 -5.712826 -0.887150 -1.126586 24 6 0 3.943321 -0.567490 0.493731 25 6 0 -2.678063 3.740847 -0.344509 26 6 0 5.121893 -0.592247 1.253810 27 6 0 4.010138 -0.145504 -0.841776 28 6 0 6.330839 -0.203727 0.702298 29 6 0 5.214314 0.244661 -1.404733 30 6 0 6.383954 0.218536 -0.633797 31 6 0 7.629345 0.619699 -1.207278 32 1 0 -1.529999 -2.010450 1.028561 33 1 0 -0.367231 1.031190 1.170275 34 1 0 -1.840333 0.404093 1.947708 35 1 0 -0.145410 -2.104221 -1.697320 36 1 0 -1.793415 -2.677835 -1.364702 37 1 0 -0.405306 -3.484072 -0.612452 38 1 0 -1.056707 1.232913 -1.319127 39 1 0 -2.797713 0.074438 -2.524078 40 1 0 -5.986096 -1.444446 0.944373 41 1 0 -5.195991 -0.299724 -3.123045 42 1 0 -3.544008 2.261816 2.296354 43 1 0 3.083540 -1.339271 3.204861 44 1 0 -2.698161 4.503511 -1.110931 45 1 0 5.101934 -0.923729 2.286716 46 1 0 3.099316 -0.127533 -1.429614 47 1 0 7.236919 -0.227478 1.298203 48 1 0 5.255671 0.571079 -2.438491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601761 4.267222 6.291716 0.000000 5 N 5.064524 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329918 8.709044 3.119502 4.804423 7 N 5.922081 4.727470 6.523666 2.775370 1.349415 8 N 7.145099 4.948473 6.340050 4.780371 2.188069 9 N 9.346512 12.841570 15.776958 9.537492 11.084857 10 C 3.853952 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389765 3.834667 12 C 3.662107 2.957581 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915735 4.091196 6.377389 2.814715 5.019897 15 C 1.747558 4.142858 7.830075 3.017309 4.300360 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251827 9.965667 4.387431 5.650168 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650501 21 C 5.946297 3.793659 6.066195 4.199682 1.341154 22 C 1.711045 6.001797 10.141762 5.127942 5.860859 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630073 11.123665 5.183634 6.606429 25 C 7.063486 5.353434 6.575904 4.015151 2.087647 26 C 4.700494 8.715666 12.425771 6.547302 7.726303 27 C 4.971126 8.060539 11.066322 4.908045 6.696199 28 C 6.074675 9.991039 13.529663 7.470376 8.746888 29 C 6.288425 9.423022 12.287111 6.078151 7.848218 30 C 6.761767 10.313816 13.471494 7.272881 8.805590 31 C 8.186359 11.704001 14.730735 8.498305 10.043525 32 H 2.768742 2.335918 6.067364 3.302529 4.099692 33 H 3.269585 3.890122 7.435275 2.588982 2.072530 34 H 3.396696 2.304288 6.347598 3.352949 2.058642 35 H 4.379233 4.948870 6.933121 2.526414 5.187008 36 H 4.785426 3.902680 5.441931 3.101073 5.164691 37 H 3.825416 4.598870 7.061580 3.844150 5.932442 38 H 5.198041 4.597159 6.383431 0.976490 2.440181 39 H 6.457642 4.490856 4.495906 2.322617 3.852152 40 H 6.933473 2.570280 2.607772 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447361 42 H 5.850980 3.417572 6.092127 4.873797 2.130833 43 H 2.446576 6.811841 11.101197 6.171665 6.683341 44 H 7.998407 6.355025 7.067241 4.609480 3.128838 45 H 4.431603 8.686026 12.661360 7.040525 7.963733 46 H 4.900507 7.444331 10.145071 3.985719 6.049826 47 H 6.774614 10.846708 14.521968 8.507376 9.648269 48 H 7.112147 9.903592 12.408730 6.237578 8.161479 6 7 8 9 10 6 N 0.000000 7 N 5.086078 0.000000 8 N 6.956632 2.253000 0.000000 9 N 7.607158 10.693275 12.691236 0.000000 10 C 3.226066 2.969902 4.486491 10.375157 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577111 2.425098 3.605136 10.424091 1.545775 13 C 4.665949 3.410365 4.382622 11.816243 1.533407 14 C 3.019351 5.376070 7.007812 10.088338 2.549511 15 C 1.297959 4.884285 6.486740 8.866183 2.552972 16 C 5.516730 4.293477 4.650957 12.916646 2.574844 17 C 5.491901 3.694712 4.702135 12.207955 2.546485 18 C 1.376248 5.983507 7.751203 6.861505 4.433054 19 C 6.846426 5.213530 5.193969 14.212607 3.864356 20 C 6.826893 4.719141 5.237659 13.560916 3.841579 21 C 6.050158 2.196917 1.323096 12.277748 3.593236 22 C 2.313746 6.462269 7.934661 7.770162 4.805988 23 C 7.388677 5.366284 5.446548 14.482744 4.329510 24 C 2.452232 6.701671 8.602799 5.392137 5.542900 25 C 6.395516 1.322852 1.352428 11.736332 4.116249 26 C 3.741236 7.872431 9.663732 4.830544 6.827992 27 C 2.827724 6.519347 8.600112 4.831874 5.607100 28 C 4.875226 8.733970 10.593264 3.508965 7.927550 29 C 4.212376 7.531748 9.628912 3.510028 6.899310 30 C 5.068370 8.585717 10.581517 2.591095 7.963291 31 C 6.462915 9.718774 11.720810 1.162525 9.281031 32 H 3.327818 4.960441 6.080938 10.933112 2.142563 33 H 2.960825 2.729206 4.163567 9.448700 2.159093 34 H 4.056055 3.300537 3.916810 11.104356 2.193421 35 H 2.787440 5.284391 7.157580 9.302806 2.826530 36 H 4.057025 5.498814 6.957189 11.052068 2.764094 37 H 3.253367 6.381020 7.967710 10.130431 3.498706 38 H 3.781097 1.923717 4.052782 9.710387 1.932044 39 H 5.263830 3.546747 4.945083 11.505355 2.707554 40 H 7.578890 6.048426 5.746323 15.052531 4.727222 41 H 7.568756 5.297089 5.826744 13.970364 4.711690 42 H 6.401000 3.226019 2.151955 12.884589 4.001865 43 H 3.357589 7.319352 8.675436 7.741403 5.824763 44 H 7.099283 2.102362 2.149127 11.899223 4.950429 45 H 4.104646 8.275040 9.908440 5.631970 7.117403 46 H 2.446320 5.786349 7.946993 5.651977 4.828380 47 H 5.842010 9.678512 11.461821 3.490787 8.905508 48 H 4.841937 7.678464 9.835813 3.492842 7.228851 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819907 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913840 18 C 3.671717 4.443029 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838547 5.823461 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531227 3.605667 6.109148 5.428925 22 C 3.911198 4.571847 6.186971 4.755169 2.436598 23 C 5.068611 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566011 7.039519 5.325338 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698412 8.332610 6.601808 4.727230 27 C 5.216369 5.823921 7.054962 5.366517 4.118811 28 C 7.357297 7.827965 9.436257 7.675431 5.974247 29 C 6.578294 7.091339 8.324563 6.637827 5.503837 30 C 7.539263 8.004437 9.437796 7.695811 6.303773 31 C 8.913465 9.327074 10.736872 9.001201 7.714118 32 H 1.094479 2.814511 2.631272 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146782 2.577596 34 H 2.761543 1.089995 2.830885 4.230411 3.119048 35 H 2.164246 4.180703 3.539683 1.090966 2.741554 36 H 2.170735 4.235522 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219489 2.408447 2.729445 3.778566 3.744700 39 H 3.756997 3.870880 2.129759 3.637644 4.940326 40 H 5.146736 5.084341 3.426255 5.615279 6.464020 41 H 5.625598 5.710281 3.426299 5.386964 7.024527 42 H 5.083810 2.871087 3.914094 6.384882 5.612520 43 H 4.945662 5.448414 7.188404 5.796434 3.496690 44 H 6.481183 4.457258 5.009817 7.274111 6.979343 45 H 6.352983 6.869402 8.599118 6.910997 4.857616 46 H 4.562622 5.229537 6.210444 4.602968 3.710318 47 H 8.297152 8.727942 10.419700 8.651786 6.871306 48 H 7.041766 7.527664 8.575421 6.965469 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287115 6.820684 4.493857 4.968091 22 C 6.653922 7.288709 1.372863 8.006431 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912116 7.791931 1.469603 9.262379 9.160177 25 C 4.871495 4.318852 7.248294 5.537536 5.044197 26 C 9.122912 9.148625 2.509623 10.487869 10.513871 27 C 8.113226 7.573739 2.480287 9.413071 8.944086 28 C 10.318477 10.142677 3.778293 11.675645 11.520575 29 C 9.433837 8.741768 3.759709 10.716433 10.101456 30 C 10.463316 9.965837 4.270439 11.784959 11.338932 31 C 11.808586 11.183247 5.698989 13.115602 12.546372 32 H 2.737043 3.851309 4.306125 3.966281 4.817541 33 H 4.135217 4.487856 3.620973 5.466217 5.743500 34 H 2.891719 4.126243 4.777553 4.168835 5.120368 35 H 4.553593 3.838175 4.086076 5.572315 4.988958 36 H 3.356476 2.997684 5.341052 4.137349 3.839467 37 H 4.534305 4.626662 4.294581 5.495206 5.570968 38 H 4.016373 2.898826 4.923685 5.070992 4.218227 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665854 4.780469 7.093624 4.351194 5.340929 43 H 7.572338 8.327942 2.219235 8.914227 9.580805 44 H 5.757953 4.867452 7.953634 6.318825 5.497746 45 H 9.245025 9.539575 2.743361 10.613051 10.879463 46 H 7.351396 6.614980 2.666938 8.605739 7.973201 47 H 11.249341 11.172311 4.654271 12.615568 12.549181 48 H 9.774631 8.825223 4.627522 11.001999 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036201 8.844042 0.000000 24 C 7.816117 2.537485 9.796365 0.000000 25 C 2.088504 7.657091 5.589256 7.944000 0.000000 26 C 8.863086 3.026008 11.097044 1.402629 9.064748 27 C 7.977605 3.773730 9.755367 1.402182 7.751325 28 C 9.901563 4.408750 12.200891 2.424060 9.890187 29 C 9.114563 4.955438 10.989119 2.424701 8.696954 30 C 10.020006 5.215676 12.157198 2.801044 9.726794 31 C 11.247012 6.620589 13.427235 4.229613 10.804101 32 H 4.930569 4.211799 4.837614 5.685543 6.023354 33 H 3.203506 3.816093 6.126254 4.646972 3.869982 34 H 2.644977 4.592453 5.110263 6.042241 4.134003 35 H 6.390865 4.862542 5.727401 4.886713 6.512239 36 H 6.128955 5.779474 4.315673 6.388854 6.559182 37 H 6.991042 4.636392 5.931113 5.351695 7.578698 38 H 3.677384 5.656728 5.119685 5.614996 3.141402 39 H 4.677414 7.270701 3.372761 7.413553 4.267012 40 H 5.003096 8.507873 2.161972 9.978248 6.284231 41 H 5.755395 9.427337 2.144303 9.832588 5.512389 42 H 1.081213 6.934029 5.131888 8.204543 3.148262 43 H 7.602782 1.080661 9.815391 2.947048 8.461779 44 H 3.134150 8.477135 6.176380 8.508776 1.081417 45 H 9.016681 2.729469 11.340679 2.164275 9.445103 46 H 7.369833 4.037323 8.850010 2.145964 7.037040 47 H 10.756304 5.069346 13.191310 3.407429 10.805229 48 H 9.440328 5.897361 11.142506 3.408302 8.796382 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137532 8.072389 7.516129 8.388233 33 H 5.724772 4.959267 6.827017 6.197011 7.035168 34 H 7.067304 6.504714 8.287856 7.812319 8.621920 35 H 6.224124 4.673019 7.163229 5.859138 7.011339 36 H 7.682953 6.353533 8.740549 7.592815 8.705891 37 H 6.511184 5.540286 7.606897 6.790529 7.733292 38 H 6.937313 5.272649 7.792685 6.348990 7.540695 39 H 8.799833 7.016078 9.685935 8.091630 9.375337 40 H 11.144928 10.237298 12.381634 11.568083 12.580710 41 H 11.211653 9.485821 12.145381 10.565198 11.855804 42 H 9.183160 8.526909 10.302064 9.719833 10.551076 43 H 2.918823 4.319598 4.254084 5.319529 5.296676 44 H 9.628707 8.166215 10.342569 8.990627 10.053531 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352683 3.259400 0.000000 34 H 9.983749 2.602145 1.779798 0.000000 35 H 8.252679 3.058808 4.254775 4.738211 0.000000 36 H 9.984334 2.498499 4.713489 4.524659 1.776397 37 H 9.041591 2.475766 4.854602 4.871504 1.774394 38 H 8.708389 4.031755 2.590983 3.460235 3.479937 39 H 10.524011 4.309884 4.524474 4.584988 3.530551 40 H 13.938096 4.492689 6.144220 4.648777 6.444180 41 H 13.000183 5.796716 6.597034 6.121139 5.549529 42 H 11.824374 4.890378 3.588092 2.544641 6.823649 43 H 6.630903 5.145046 4.654723 5.372549 5.919683 44 H 11.034068 6.955122 4.763837 5.186171 7.107919 45 H 4.580171 6.837137 5.914382 7.076236 6.693334 46 H 4.596624 5.569430 4.485422 6.007418 3.808833 47 H 2.673788 8.950449 7.708678 9.122349 8.184993 48 H 2.674430 8.045499 6.697158 8.343854 6.072745 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979795 4.813903 0.000000 39 H 3.150837 4.694775 2.413519 0.000000 40 H 4.942838 6.142393 6.049013 4.950044 0.000000 41 H 4.508294 6.276449 4.768309 2.500099 4.298667 42 H 6.392813 7.164344 4.507440 5.345853 4.639830 43 H 6.815962 5.598580 6.650131 8.331173 9.347682 44 H 7.242561 8.325091 3.665314 4.650116 7.100209 45 H 7.997223 6.729801 7.455338 9.302929 11.181120 46 H 5.517886 4.921024 4.374420 6.001132 9.482340 47 H 9.728424 8.524060 8.818582 10.742198 13.283611 48 H 7.835692 7.198981 6.444930 8.069137 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217750 0.000000 43 H 10.472521 7.597211 0.000000 44 H 5.775709 4.165363 9.283977 0.000000 45 H 11.649127 9.214125 2.256009 10.091601 0.000000 46 H 8.468145 7.982830 4.790294 7.426901 4.295988 47 H 13.195829 11.109513 4.703401 11.264635 2.453586 48 H 10.510193 10.134678 6.341530 8.971615 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332908343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3028 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000540 -0.000002853 -0.000001966 2 9 0.000000385 -0.000001974 -0.000000475 3 9 -0.000000248 0.000001263 0.000000425 4 8 -0.000000199 0.000001256 0.000000499 5 7 0.000000057 -0.000000918 0.000002757 6 7 0.000000159 -0.000000241 -0.000001359 7 7 -0.000000035 0.000000279 0.000003224 8 7 -0.000000012 -0.000000983 0.000004805 9 7 -0.000000402 0.000002077 -0.000000712 10 6 0.000000023 0.000000052 0.000000160 11 6 0.000000080 -0.000000360 -0.000001313 12 6 0.000000152 -0.000001102 0.000001305 13 6 -0.000000168 0.000000407 0.000000088 14 6 -0.000000072 0.000000854 -0.000002492 15 6 0.000000311 -0.000000856 -0.000001355 16 6 0.000000070 -0.000000725 0.000000239 17 6 -0.000000364 0.000001732 0.000000568 18 6 0.000000001 -0.000001099 -0.000001614 19 6 0.000000288 -0.000000391 0.000000227 20 6 -0.000000405 0.000002077 0.000000635 21 6 0.000000192 -0.000001451 0.000003568 22 6 0.000000628 -0.000002415 -0.000001723 23 6 -0.000000298 0.000001037 0.000000102 24 6 0.000000221 -0.000000401 -0.000001267 25 6 -0.000000303 0.000000266 0.000004871 26 6 0.000000319 -0.000001203 -0.000001550 27 6 -0.000000194 0.000001040 -0.000001063 28 6 0.000000121 -0.000000618 -0.000001217 29 6 -0.000000413 0.000001639 -0.000000807 30 6 -0.000000189 0.000000901 -0.000001095 31 6 -0.000000140 0.000001531 -0.000000891 32 1 0.000000285 -0.000001128 -0.000001735 33 1 0.000000222 -0.000001299 0.000001262 34 1 0.000000385 -0.000002175 0.000000905 35 1 -0.000000281 0.000001800 -0.000002112 36 1 -0.000000185 0.000001398 -0.000002369 37 1 -0.000000042 0.000000649 -0.000003519 38 1 -0.000000358 0.000001397 0.000001614 39 1 -0.000000518 0.000002564 0.000000786 40 1 0.000000196 -0.000001243 -0.000000192 41 1 -0.000000661 0.000003127 0.000000861 42 1 0.000000432 -0.000002560 0.000003226 43 1 0.000000737 -0.000003337 -0.000001976 44 1 -0.000000357 0.000001036 0.000005453 45 1 0.000000512 -0.000002256 -0.000002008 46 1 -0.000000266 0.000001585 -0.000000672 47 1 0.000000316 -0.000001132 -0.000001667 48 1 -0.000000522 0.000002754 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001491 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 0.000000047 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 3.18D-12 DEPred=-3.37D-12 R=-9.46D-01 Trust test=-9.46D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.20157922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. 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 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85548 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13384 D5 -2.80664 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39528 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.056456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704331 2.570902 2 9 0 -3.564813 -1.109975 1.739314 3 9 0 -6.999562 -1.094701 -1.432793 4 8 0 -0.861950 0.278055 -1.256865 5 7 0 -2.124817 2.034344 0.723233 6 7 0 1.547879 -1.024384 0.235675 7 7 0 -1.821415 2.733839 -0.390128 8 7 0 -3.503531 3.733397 0.726735 9 7 0 8.642965 0.946390 -1.673425 10 6 0 -1.552118 -0.213000 -0.137311 11 6 0 -0.886024 -1.565487 0.263580 12 6 0 -1.425644 0.802106 1.021562 13 6 0 -3.028449 -0.454667 -0.474034 14 6 0 -0.803092 -2.517115 -0.931047 15 6 0 0.477275 -1.386095 0.874165 16 6 0 -3.962271 -0.887619 0.467563 17 6 0 -3.505747 -0.250984 -1.770246 18 6 0 2.648431 -0.970102 1.060234 19 6 0 -5.297763 -1.109791 0.177573 20 6 0 -4.837597 -0.460814 -2.112646 21 6 0 -3.129612 2.640728 1.372369 22 6 0 2.400712 -1.306983 2.367865 23 6 0 -5.712839 -0.887124 -1.126561 24 6 0 3.943312 -0.567492 0.493733 25 6 0 -2.678036 3.740844 -0.344509 26 6 0 5.121870 -0.592175 1.253838 27 6 0 4.010143 -0.145560 -0.841790 28 6 0 6.330814 -0.203639 0.702334 29 6 0 5.214317 0.244622 -1.404739 30 6 0 6.383942 0.218568 -0.633778 31 6 0 7.629331 0.619749 -1.207251 32 1 0 -1.530008 -2.010463 1.028540 33 1 0 -0.367205 1.031168 1.170247 34 1 0 -1.840304 0.404083 1.947695 35 1 0 -0.145409 -2.104243 -1.697336 36 1 0 -1.793426 -2.677830 -1.364732 37 1 0 -0.405337 -3.484093 -0.612473 38 1 0 -1.056711 1.232896 -1.319153 39 1 0 -2.797729 0.074428 -2.524083 40 1 0 -5.986096 -1.444411 0.944402 41 1 0 -5.196018 -0.299712 -3.123027 42 1 0 -3.543943 2.261831 2.296375 43 1 0 3.083537 -1.339359 3.204841 44 1 0 -2.698140 4.503505 -1.110934 45 1 0 5.101901 -0.923607 2.286760 46 1 0 3.099331 -0.127643 -1.429647 47 1 0 7.236882 -0.227332 1.298259 48 1 0 5.255684 0.570997 -2.438511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433135 0.000000 3 F 8.742967 4.675468 0.000000 4 O 4.601783 4.267222 6.291716 0.000000 5 N 5.064550 3.604546 6.180818 2.932605 0.000000 6 N 2.560083 5.329904 8.709046 3.119503 4.804396 7 N 5.922115 4.727460 6.523655 2.775371 1.349415 8 N 7.145123 4.948467 6.340057 4.780377 2.188069 9 N 9.346512 12.841544 15.776964 9.537483 11.084797 10 C 3.853965 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361971 2.389766 3.834667 12 C 3.662131 2.957578 6.378895 2.404914 1.447844 13 C 5.010136 2.369816 4.135045 2.417318 2.906058 14 C 3.915720 4.091207 6.377402 2.814711 5.019898 15 C 1.747557 4.142848 7.830073 3.017318 4.300356 16 C 5.223594 1.350839 3.588784 3.734226 3.461137 17 C 6.249767 3.613637 3.610052 2.744651 3.653372 18 C 2.535651 6.251808 9.965664 4.387438 5.650146 19 C 6.530185 2.332842 2.342995 4.864172 4.500102 20 C 7.395311 4.108405 2.353318 4.133287 4.650505 21 C 5.946316 3.793656 6.066208 4.199689 1.341154 22 C 1.711045 6.001780 10.141755 5.127960 5.860860 23 C 7.489512 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630052 11.123666 5.183636 6.606391 25 C 7.063517 5.353423 6.575899 4.015155 2.087647 26 C 4.700494 8.715633 12.425765 6.547292 7.726229 27 C 4.971128 8.060530 11.066334 4.908057 6.696193 28 C 6.074675 9.991006 13.529659 7.470364 8.746810 29 C 6.288427 9.423010 12.287123 6.078157 7.848200 30 C 6.761768 10.313792 13.471499 7.272876 8.805538 31 C 8.186359 11.703976 14.730741 8.498298 10.043468 32 H 2.768736 2.335917 6.067355 3.302528 4.099691 33 H 3.269620 3.890119 7.435274 2.588982 2.072531 34 H 3.396710 2.304284 6.347598 3.352949 2.058642 35 H 4.379215 4.948884 6.933150 2.526419 5.187013 36 H 4.785416 3.902702 5.441946 3.101055 5.164688 37 H 3.825393 4.598872 7.061580 3.844151 5.932442 38 H 5.198073 4.597156 6.383424 0.976490 2.440186 39 H 6.457650 4.490856 4.495907 2.322616 3.852160 40 H 6.933461 2.570281 2.607770 5.836895 5.201935 41 H 8.350780 5.192275 2.596473 4.754001 5.447367 42 H 5.850991 3.417577 6.092151 4.873805 2.130833 43 H 2.446576 6.811823 11.101189 6.171687 6.683352 44 H 7.998440 6.355013 7.067230 4.609481 3.128837 45 H 4.431603 8.685986 12.661348 7.040510 7.963638 46 H 4.900508 7.444334 10.145090 3.985748 6.049859 47 H 6.774614 10.846668 14.521960 8.507359 9.648173 48 H 7.112149 9.903587 12.408749 6.237591 8.161482 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956605 2.253001 0.000000 9 N 7.607158 10.693225 12.691159 0.000000 10 C 3.226057 2.969899 4.486495 10.375140 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577083 2.425098 3.605136 10.424042 1.545775 13 C 4.665945 3.410358 4.382628 11.816234 1.533408 14 C 3.019363 5.376067 7.007819 10.088358 2.549511 15 C 1.297960 4.884288 6.486736 8.866183 2.552973 16 C 5.516723 4.293467 4.650957 12.916632 2.574844 17 C 5.491903 3.694708 4.702149 12.207959 2.546485 18 C 1.376248 5.983498 7.751177 6.861506 4.433049 19 C 6.846421 5.213519 5.193970 14.212598 3.864355 20 C 6.826898 4.719135 5.237673 13.560925 3.841580 21 C 6.050128 2.196917 1.323096 12.277671 3.593242 22 C 2.313746 6.462285 7.934659 7.770163 4.805992 23 C 7.388678 5.366274 5.446555 14.482746 4.329511 24 C 2.452232 6.701647 8.602756 5.392137 5.542890 25 C 6.395496 1.322853 1.352428 11.736270 4.116249 26 C 3.741239 7.872370 9.663641 4.830544 6.827971 27 C 2.827721 6.519356 8.600108 4.831874 5.607101 28 C 4.875229 8.733904 10.593167 3.508965 7.927528 29 C 4.212374 7.531743 9.628894 3.510028 6.899306 30 C 5.068370 8.585676 10.581453 2.591095 7.963277 31 C 6.462915 9.718728 11.720739 1.162525 9.281015 32 H 3.327819 4.960438 6.080938 10.933113 2.142562 33 H 2.960788 2.729211 4.163567 9.448640 2.159093 34 H 4.056023 3.300536 3.916810 11.104302 2.193421 35 H 2.787445 5.284395 7.157594 9.302819 2.826537 36 H 4.057032 5.498800 6.957193 11.052082 2.764088 37 H 3.253395 6.381019 7.967713 10.130477 3.498705 38 H 3.781096 1.923718 4.052788 9.710370 1.932044 39 H 5.263835 3.546748 4.945101 11.505364 2.707553 40 H 7.578885 6.048414 5.746321 15.052520 4.727223 41 H 7.568763 5.297085 5.826761 13.970381 4.711691 42 H 6.400965 3.226019 2.151955 12.884503 4.001873 43 H 3.357589 7.319379 8.675444 7.741405 5.824771 44 H 7.099266 2.102361 2.149127 11.899164 4.950426 45 H 4.104653 8.274959 9.908320 5.631969 7.117376 46 H 2.446312 5.786399 7.947037 5.651977 4.828394 47 H 5.842014 9.678426 11.461696 3.490787 8.905481 48 H 4.841933 7.678481 9.835822 3.492843 7.228854 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068350 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819919 4.485908 17 C 3.567537 3.637310 1.396232 3.625459 4.913843 18 C 3.671717 4.443005 5.903102 4.274513 2.218466 19 C 4.436045 4.400111 2.450217 4.838561 5.823456 20 C 4.741486 4.802047 2.440923 4.679935 6.166446 21 C 4.894420 2.531226 3.605678 6.109155 5.428918 22 C 3.911197 4.571847 6.186972 4.755165 2.436597 23 C 5.068611 5.084090 2.796205 5.176941 6.524522 24 C 4.936745 5.565976 7.039514 5.325352 3.581655 25 C 5.633669 3.474309 4.212111 6.559078 6.142203 26 C 6.166258 6.698351 8.332596 6.601840 4.727232 27 C 5.216367 5.823910 7.054967 5.366514 4.118809 28 C 7.357301 7.827903 9.436242 7.675462 5.974249 29 C 6.578293 7.091319 8.324566 6.637829 5.503836 30 C 7.539264 8.004392 9.437789 7.695829 6.303773 31 C 8.913466 9.327027 10.736864 9.001220 7.714118 32 H 1.094479 2.814513 2.631265 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146776 2.577590 34 H 2.761540 1.089995 2.830886 4.230410 3.119035 35 H 2.164246 4.180702 3.539702 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718583 38 H 3.219491 2.408452 2.729440 3.778562 3.744712 39 H 3.756994 3.870883 2.129759 3.637642 4.940331 40 H 5.146738 5.084340 3.426256 5.615295 6.464015 41 H 5.625597 5.710284 3.426300 5.386971 7.024530 42 H 5.083813 2.871087 3.914111 6.384893 5.612508 43 H 4.945661 5.448421 7.188406 5.796427 3.496689 44 H 6.481181 4.457257 5.009811 7.274110 6.979345 45 H 6.352992 6.869327 8.599097 6.911041 4.857621 46 H 4.562616 5.229556 6.210461 4.602943 3.710314 47 H 8.297157 8.727867 10.419680 8.651826 6.871309 48 H 7.041763 7.527659 8.575430 6.965460 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637728 6.811949 0.000000 19 C 1.384555 2.782601 7.996286 0.000000 20 C 2.757869 1.391076 8.146604 2.424464 0.000000 21 C 3.736473 4.287132 6.820652 4.493864 4.968109 22 C 6.653913 7.288714 1.372863 8.006420 8.554770 23 C 2.367641 2.385427 8.642904 1.386591 1.385696 24 C 7.912105 7.791936 1.469604 9.262371 9.160183 25 C 4.871488 4.318856 7.248280 5.537527 5.044198 26 C 9.122890 9.148621 2.509624 10.487851 10.513870 27 C 8.113226 7.573754 2.480287 9.413073 8.944102 28 C 10.318456 10.142673 3.778294 11.675628 11.520575 29 C 9.433835 8.741781 3.759710 10.716434 10.101472 30 C 10.463304 9.965841 4.270440 11.784950 11.338939 31 C 11.808573 11.183251 5.698990 13.115594 12.546380 32 H 2.737038 3.851300 4.306125 3.966274 4.817531 33 H 4.135216 4.487857 3.620944 5.466216 5.743501 34 H 2.891717 4.126245 4.777522 4.168833 5.120370 35 H 4.553614 3.838197 4.086075 5.572339 4.988985 36 H 3.356494 2.997678 5.341057 4.137370 3.839468 37 H 4.534306 4.626659 4.294602 5.495208 5.570966 38 H 4.016369 2.898821 4.923693 5.070985 4.218221 39 H 3.351364 1.084183 6.602956 3.866715 2.148680 40 H 2.152501 3.865968 8.648320 1.083420 3.410579 41 H 3.841889 2.165504 8.915406 3.400080 1.084108 42 H 3.665868 4.780492 7.093584 4.351212 5.340955 43 H 7.572329 8.327948 2.219236 8.914216 9.580808 44 H 5.757942 4.867451 7.953625 6.318812 5.497742 45 H 9.244998 9.539566 2.743363 10.613027 10.879456 46 H 7.351407 6.615004 2.666937 8.605751 7.973225 47 H 11.249314 11.172303 4.654272 12.615546 12.549177 48 H 9.774636 8.825242 4.627522 11.002007 10.151115 21 22 23 24 25 21 C 0.000000 22 C 6.867308 0.000000 23 C 5.036214 8.844037 0.000000 24 C 7.816069 2.537486 9.796365 0.000000 25 C 2.088503 7.657102 5.589251 7.943970 0.000000 26 C 8.862995 3.026006 11.097036 1.402629 9.064673 27 C 7.977594 3.773733 9.755377 1.402183 7.751332 28 C 9.901466 4.408749 12.200885 2.424060 9.890106 29 C 9.114538 4.955441 10.989129 2.424702 8.696947 30 C 10.019940 5.215677 12.157199 2.801044 9.726744 31 C 11.246940 6.620590 13.427237 4.229613 10.804044 32 H 4.930571 4.211797 4.837605 5.685545 6.023352 33 H 3.203503 3.816097 6.126253 4.646928 3.869984 34 H 2.644976 4.592440 5.110264 6.042200 4.134002 35 H 6.390877 4.862531 5.727429 4.886719 6.512249 36 H 6.128962 5.779471 4.315687 6.388864 6.559174 37 H 6.991045 4.636392 5.931114 5.351729 7.578699 38 H 3.677391 5.656753 5.119678 5.614996 3.141406 39 H 4.677433 7.270711 3.372761 7.413563 4.267021 40 H 5.003101 8.507860 2.161972 9.978238 6.284220 41 H 5.755415 9.427342 2.144303 9.832599 5.512394 42 H 1.081213 6.934008 5.131912 8.204486 3.148261 43 H 7.602781 1.080661 9.815386 2.947049 8.461801 44 H 3.134150 8.477151 6.176369 8.508751 1.081417 45 H 9.016563 2.729465 11.340665 2.164276 9.445004 46 H 7.369864 4.037327 8.850029 2.145964 7.037093 47 H 10.756183 5.069344 13.191299 3.407429 10.805124 48 H 9.440327 5.897365 11.142523 3.408303 8.796401 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805129 6.137530 8.072394 7.516128 8.388235 33 H 5.724698 4.959249 6.826942 6.196982 7.035112 34 H 7.067237 6.504696 8.287788 7.812293 8.621870 35 H 6.224147 4.673009 7.163252 5.859133 7.011350 36 H 7.682980 6.353524 8.740575 7.592811 8.705904 37 H 6.511246 5.540294 7.606959 6.790546 7.733335 38 H 6.937292 5.272667 7.792661 6.348999 7.540684 39 H 8.799835 7.016097 9.685937 8.091648 9.375346 40 H 11.144908 10.237299 12.381615 11.568083 12.580699 41 H 11.211659 9.485842 12.145389 10.565220 11.855819 42 H 9.183058 8.526889 10.301958 9.719799 10.551002 43 H 2.918818 4.319604 4.254081 5.319534 5.296679 44 H 9.628637 8.166229 10.342492 8.990627 10.053486 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352625 3.259404 0.000000 34 H 9.983696 2.602146 1.779799 0.000000 35 H 8.252691 3.058808 4.254765 4.738209 0.000000 36 H 9.984347 2.498503 4.713480 4.524662 1.776397 37 H 9.041636 2.475761 4.854599 4.871500 1.774394 38 H 8.708375 4.031755 2.590990 3.460238 3.479941 39 H 10.524021 4.309874 4.524475 4.584990 3.530570 40 H 13.938085 4.492684 6.144220 4.648776 6.444205 41 H 13.000199 5.796707 6.597036 6.121141 5.549557 42 H 11.824293 4.890382 3.588087 2.544640 6.823663 43 H 6.630905 5.145043 4.654738 5.372543 5.919669 44 H 11.034015 6.955117 4.763840 5.186169 7.107928 45 H 4.580170 6.837148 5.914293 7.076153 6.693368 46 H 4.596625 5.569423 4.485439 6.007426 3.808798 47 H 2.673788 8.950457 7.708589 9.122268 8.185023 48 H 2.674431 8.045495 6.697146 8.343842 6.072730 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979775 4.813904 0.000000 39 H 3.150817 4.694770 2.413514 0.000000 40 H 4.942864 6.142396 6.049007 4.950044 0.000000 41 H 4.508290 6.276447 4.768303 2.500101 4.298667 42 H 6.392830 7.164349 4.507447 5.345876 4.639846 43 H 6.815957 5.598573 6.650163 8.331186 9.347666 44 H 7.242548 8.325090 3.665314 4.650121 7.100194 45 H 7.997263 6.729882 7.455307 9.302926 11.181093 46 H 5.517857 4.920999 4.374466 6.001162 9.482350 47 H 9.728460 8.524137 8.818548 10.742196 13.283586 48 H 7.835676 7.198981 6.444951 8.069161 11.911489 41 42 43 44 45 41 H 0.000000 42 H 6.217779 0.000000 43 H 10.472527 7.597196 0.000000 44 H 5.775708 4.165362 9.284005 0.000000 45 H 11.649127 9.213997 2.255995 10.091506 0.000000 46 H 8.468173 7.982852 4.790301 7.426963 4.295989 47 H 13.195833 11.109382 4.703396 11.264532 2.453585 48 H 10.510221 10.134668 6.341537 8.971643 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336994638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3642 226. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000722 -0.000002470 -0.000001636 2 9 0.000000425 -0.000002040 -0.000000121 3 9 -0.000000367 0.000001277 0.000000318 4 8 -0.000000439 0.000001361 0.000000732 5 7 0.000000066 -0.000000708 0.000002695 6 7 -0.000000149 -0.000000162 -0.000001141 7 7 -0.000000491 0.000000467 0.000003703 8 7 0.000000214 -0.000000834 0.000004880 9 7 -0.000000466 0.000001978 -0.000000659 10 6 -0.000000139 0.000000102 0.000000243 11 6 0.000000215 -0.000000293 -0.000001570 12 6 0.000000276 -0.000001293 0.000001121 13 6 0.000000042 0.000000310 0.000000623 14 6 -0.000000195 0.000001166 -0.000002255 15 6 0.000000170 -0.000001111 -0.000001923 16 6 0.000000380 -0.000000504 -0.000000512 17 6 -0.000000357 0.000001783 0.000000553 18 6 0.000000806 -0.000000955 -0.000001293 19 6 -0.000000422 -0.000000393 -0.000000440 20 6 -0.000000413 0.000002064 0.000000548 21 6 0.000000181 -0.000001904 0.000003562 22 6 0.000000381 -0.000002617 -0.000002024 23 6 0.000000032 0.000000862 0.000000936 24 6 -0.000000064 -0.000000459 -0.000001486 25 6 0.000000020 0.000000246 0.000004096 26 6 0.000000107 -0.000001143 -0.000001793 27 6 -0.000000146 0.000000905 -0.000000449 28 6 0.000000187 -0.000000473 -0.000001796 29 6 -0.000000225 0.000001686 -0.000000721 30 6 -0.000000211 0.000000748 -0.000000754 31 6 -0.000000082 0.000001679 -0.000000995 32 1 0.000000264 -0.000001276 -0.000001714 33 1 0.000000212 -0.000001244 0.000001288 34 1 0.000000423 -0.000002152 0.000000931 35 1 -0.000000292 0.000001747 -0.000002139 36 1 -0.000000229 0.000001311 -0.000002434 37 1 0.000000071 0.000000551 -0.000003586 38 1 -0.000000225 0.000001232 0.000001698 39 1 -0.000000575 0.000002594 0.000000702 40 1 0.000000366 -0.000001210 -0.000000173 41 1 -0.000000611 0.000003142 0.000000886 42 1 0.000000370 -0.000002676 0.000003303 43 1 0.000000682 -0.000003343 -0.000001994 44 1 -0.000000451 0.000001157 0.000005485 45 1 0.000000529 -0.000002330 -0.000001888 46 1 -0.000000347 0.000001646 -0.000000759 47 1 0.000000262 -0.000001188 -0.000001685 48 1 -0.000000505 0.000002766 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005485 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000095 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= -6.41D-11 DEPred=-2.06D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.04399548D-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: 0.41065 0.58935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.905811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704282 2.570919 2 9 0 -3.564820 -1.109986 1.739310 3 9 0 -6.999550 -1.094724 -1.432818 4 8 0 -0.861948 0.278068 -1.256850 5 7 0 -2.124836 2.034347 0.723239 6 7 0 1.547884 -1.024378 0.235680 7 7 0 -1.821426 2.733848 -0.390116 8 7 0 -3.503562 3.733391 0.726728 9 7 0 8.642976 0.946345 -1.673447 10 6 0 -1.552120 -0.212992 -0.137301 11 6 0 -0.886020 -1.565476 0.263591 12 6 0 -1.425659 0.802113 1.021574 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803083 -2.517105 -0.931036 15 6 0 0.477278 -1.386077 0.874175 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505739 -0.250982 -1.770247 18 6 0 2.648436 -0.970086 1.060239 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837586 -0.460820 -2.112655 21 6 0 -3.129645 2.640723 1.372364 22 6 0 2.400714 -1.306944 2.367875 23 6 0 -5.712831 -0.887140 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678054 3.740846 -0.344506 26 6 0 5.121884 -0.592214 1.253822 27 6 0 4.010142 -0.145532 -0.841784 28 6 0 6.330829 -0.203689 0.702313 29 6 0 5.214317 0.244638 -1.404738 30 6 0 6.383950 0.218546 -0.633790 31 6 0 7.629341 0.619715 -1.207269 32 1 0 -1.530002 -2.010456 1.028552 33 1 0 -0.367222 1.031182 1.170266 34 1 0 -1.840323 0.404088 1.947704 35 1 0 -0.145410 -2.104226 -1.697328 36 1 0 -1.793418 -2.677832 -1.364715 37 1 0 -0.405316 -3.484078 -0.612463 38 1 0 -1.056709 1.232908 -1.319135 39 1 0 -2.797719 0.074437 -2.524079 40 1 0 -5.986096 -1.444435 0.944382 41 1 0 -5.196001 -0.299717 -3.123038 42 1 0 -3.543986 2.261819 2.296364 43 1 0 3.083539 -1.339303 3.204853 44 1 0 -2.698154 4.503510 -1.110928 45 1 0 5.101920 -0.923671 2.286736 46 1 0 3.099324 -0.127586 -1.429630 47 1 0 7.236904 -0.227413 1.298227 48 1 0 5.255679 0.571034 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804414 7 N 5.922092 4.727467 6.523662 2.775370 1.349415 8 N 7.145106 4.948472 6.340053 4.780373 2.188069 9 N 9.346512 12.841561 15.776961 9.537490 11.084838 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387434 5.650161 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793658 6.066200 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127948 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630066 11.123666 5.183636 6.606416 25 C 7.063495 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715653 12.425768 6.547297 7.726273 27 C 4.971127 8.060538 11.066328 4.908052 6.696203 28 C 6.074675 9.991027 13.529662 7.470371 8.746858 29 C 6.288426 9.423019 12.287117 6.078156 7.848217 30 C 6.761767 10.313808 13.471497 7.272880 8.805573 31 C 8.186359 11.703993 14.730738 8.498304 10.043507 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396700 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948875 6.933131 2.526415 5.187009 36 H 4.785423 3.902688 5.441937 3.101067 5.164690 37 H 3.825409 4.598872 7.061581 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850982 3.417574 6.092135 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171673 6.683344 44 H 7.998417 6.355022 7.067238 4.609480 3.128838 45 H 4.431603 8.686010 12.661356 7.040518 7.963692 46 H 4.900507 7.444334 10.145079 3.985735 6.049848 47 H 6.774614 10.846692 14.521965 8.507369 9.648230 48 H 7.112148 9.903593 12.408739 6.237587 8.161489 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693260 12.691212 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424075 1.545775 13 C 4.665948 3.410362 4.382624 11.816241 1.533407 14 C 3.019355 5.376069 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650958 12.916642 2.574844 17 C 5.491902 3.694710 4.702140 12.207958 2.546485 18 C 1.376248 5.983504 7.751194 6.861506 4.433053 19 C 6.846425 5.213526 5.193970 14.212605 3.864356 20 C 6.826895 4.719138 5.237664 13.560920 3.841579 21 C 6.050148 2.196917 1.323096 12.277723 3.593238 22 C 2.313746 6.462274 7.934659 7.770163 4.805989 23 C 7.388678 5.366280 5.446551 14.482746 4.329510 24 C 2.452232 6.701663 8.602784 5.392138 5.542897 25 C 6.395509 1.322853 1.352428 11.736313 4.116249 26 C 3.741237 7.872405 9.663695 4.830544 6.827983 27 C 2.827722 6.519357 8.600117 4.831875 5.607103 28 C 4.875228 8.733944 10.593226 3.508965 7.927542 29 C 4.212375 7.531752 9.628912 3.510029 6.899311 30 C 5.068370 8.585704 10.581496 2.591095 7.963287 31 C 6.462915 9.718760 11.720787 1.162525 9.281027 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960812 2.729208 4.163567 9.448681 2.159093 34 H 4.056044 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284391 7.157584 9.302810 2.826532 36 H 4.057028 5.498810 6.957191 11.052072 2.764092 37 H 3.253376 6.381019 7.967711 10.130445 3.498705 38 H 3.781097 1.923717 4.052784 9.710383 1.932044 39 H 5.263832 3.546747 4.945089 11.505360 2.707553 40 H 7.578889 6.048422 5.746323 15.052528 4.727222 41 H 7.568759 5.297088 5.826750 13.970371 4.711690 42 H 6.400988 3.226019 2.151955 12.884561 4.001868 43 H 3.357589 7.319361 8.675438 7.741404 5.824766 44 H 7.099277 2.102362 2.149127 11.899205 4.950428 45 H 4.104649 8.275004 9.908389 5.631970 7.117391 46 H 2.446316 5.786378 7.947020 5.651977 4.828389 47 H 5.842012 9.678476 11.461771 3.490787 8.905497 48 H 4.841935 7.678480 9.835827 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443020 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565999 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698388 8.332604 6.601821 4.727231 27 C 5.216368 5.823921 7.054966 5.366513 4.118810 28 C 7.357299 7.827941 9.436251 7.675443 5.974248 29 C 6.578293 7.091336 8.324566 6.637825 5.503836 30 C 7.539263 8.004422 9.437795 7.695817 6.303773 31 C 8.913465 9.327059 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612515 43 H 4.945661 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869370 8.599109 6.911016 4.857619 46 H 4.562619 5.229552 6.210453 4.602954 3.710316 47 H 8.297154 8.727912 10.419692 8.651803 6.871307 48 H 7.041765 7.527669 8.575427 6.965462 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287121 6.820673 4.493860 4.968097 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871493 4.318853 7.248289 5.537533 5.044198 26 C 9.122903 9.148623 2.509623 10.487862 10.513870 27 C 8.113228 7.573746 2.480287 9.413073 8.944093 28 C 10.318469 10.142675 3.778293 11.675638 11.520575 29 C 9.433838 8.741774 3.759709 10.716435 10.101464 30 C 10.463312 9.965839 4.270439 11.784956 11.338935 31 C 11.808583 11.183250 5.698990 13.115600 12.546376 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743500 34 H 2.891718 4.126244 4.777542 4.168834 5.120368 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356482 2.997682 5.341054 4.137357 3.839468 37 H 4.534306 4.626661 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780477 7.093610 4.351200 5.340938 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757950 4.867452 7.953631 6.318821 5.497745 45 H 9.245014 9.539571 2.743362 10.613041 10.879460 46 H 7.351403 6.614991 2.666938 8.605745 7.973212 47 H 11.249330 11.172308 4.654271 12.615559 12.549179 48 H 9.774635 8.825232 4.627522 11.002004 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816101 2.537485 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943990 0.000000 26 C 8.863050 3.026007 11.097041 1.402629 9.064717 27 C 7.977607 3.773731 9.755372 1.402182 7.751335 28 C 9.901526 4.408750 12.200889 2.424060 9.890155 29 C 9.114560 4.955439 10.989124 2.424701 8.696958 30 C 10.019984 5.215677 12.157199 2.801044 9.726778 31 C 11.246989 6.620590 13.427236 4.229613 10.804084 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646957 3.869982 34 H 2.644977 4.592447 5.110263 6.042227 4.134003 35 H 6.390869 4.862539 5.727410 4.886716 6.512241 36 H 6.128958 5.779473 4.315679 6.388858 6.559180 37 H 6.991043 4.636392 5.931114 5.351706 7.578699 38 H 3.677386 5.656736 5.119683 5.614996 3.141403 39 H 4.677421 7.270704 3.372761 7.413557 4.267015 40 H 5.003098 8.507868 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832593 5.512390 42 H 1.081213 6.934021 5.131896 8.204523 3.148262 43 H 7.602780 1.080661 9.815389 2.947049 8.461786 44 H 3.134150 8.477140 6.176376 8.508768 1.081417 45 H 9.016631 2.729468 11.340673 2.164275 9.445060 46 H 7.369855 4.037325 8.850019 2.145964 7.037071 47 H 10.756255 5.069345 13.191305 3.407429 10.805186 48 H 9.440337 5.897363 11.142514 3.408302 8.796400 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724743 4.959266 6.826989 6.197005 7.035149 34 H 7.067278 6.504711 8.287830 7.812313 8.621903 35 H 6.224135 4.673013 7.163239 5.859134 7.011343 36 H 7.682964 6.353527 8.740560 7.592812 8.705895 37 H 6.511208 5.540284 7.606920 6.790530 7.733305 38 H 6.937304 5.272659 7.792674 6.348997 7.540692 39 H 8.799834 7.016087 9.685936 8.091639 9.375341 40 H 11.144920 10.237299 12.381627 11.568084 12.580706 41 H 11.211655 9.485830 12.145384 10.565207 11.855810 42 H 9.183120 8.526908 10.302024 9.719827 10.551051 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628678 8.166227 10.342538 8.990634 10.053517 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352664 3.259402 0.000000 34 H 9.983731 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524660 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479937 39 H 10.524016 4.309881 4.524474 4.584989 3.530557 40 H 13.938093 4.492687 6.144220 4.648776 6.444189 41 H 13.000190 5.796713 6.597034 6.121139 5.549538 42 H 11.824347 4.890380 3.588090 2.544640 6.823653 43 H 6.630904 5.145045 4.654728 5.372546 5.919679 44 H 11.034052 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914344 7.076201 6.693351 46 H 4.596625 5.569427 4.485437 6.007427 3.808815 47 H 2.673788 8.950452 7.708642 9.122317 8.185006 48 H 2.674431 8.045497 6.697161 8.343855 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639836 43 H 6.815961 5.598577 6.650142 8.331178 9.347676 44 H 7.242557 8.325090 3.665314 4.650118 7.100204 45 H 7.997241 6.729835 7.455323 9.302927 11.181109 46 H 5.517871 4.921006 4.374444 6.001146 9.482346 47 H 9.728439 8.524091 8.818567 10.742197 13.283601 48 H 7.835683 7.198973 6.444943 8.069148 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649127 9.214072 2.256004 10.091559 0.000000 46 H 8.468157 7.982848 4.790297 7.426936 4.295989 47 H 13.195830 11.109461 4.703399 11.264592 2.453585 48 H 10.510205 10.134683 6.341533 8.971637 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334059121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3075 371. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000590 -0.000002755 -0.000001892 2 9 0.000000384 -0.000001988 -0.000000415 3 9 -0.000000288 0.000001263 0.000000395 4 8 -0.000000257 0.000001295 0.000000568 5 7 0.000000079 -0.000000853 0.000002691 6 7 0.000000035 -0.000000217 -0.000001309 7 7 -0.000000181 0.000000315 0.000003385 8 7 0.000000019 -0.000000917 0.000004826 9 7 -0.000000387 0.000002067 -0.000000712 10 6 -0.000000022 0.000000078 0.000000162 11 6 0.000000135 -0.000000359 -0.000001368 12 6 0.000000176 -0.000001136 0.000001253 13 6 -0.000000114 0.000000384 0.000000214 14 6 -0.000000108 0.000000932 -0.000002430 15 6 0.000000286 -0.000000923 -0.000001501 16 6 0.000000182 -0.000000674 0.000000114 17 6 -0.000000375 0.000001744 0.000000543 18 6 0.000000213 -0.000001076 -0.000001516 19 6 0.000000090 -0.000000396 0.000000059 20 6 -0.000000399 0.000002075 0.000000615 21 6 0.000000206 -0.000001587 0.000003574 22 6 0.000000554 -0.000002469 -0.000001782 23 6 -0.000000199 0.000001003 0.000000286 24 6 0.000000160 -0.000000411 -0.000001318 25 6 -0.000000185 0.000000243 0.000004656 26 6 0.000000310 -0.000001180 -0.000001597 27 6 -0.000000166 0.000001018 -0.000000953 28 6 0.000000139 -0.000000552 -0.000001445 29 6 -0.000000277 0.000001651 -0.000000745 30 6 -0.000000129 0.000000884 -0.000001047 31 6 -0.000000311 0.000001506 -0.000000832 32 1 0.000000279 -0.000001165 -0.000001729 33 1 0.000000226 -0.000001289 0.000001271 34 1 0.000000389 -0.000002176 0.000000923 35 1 -0.000000284 0.000001786 -0.000002120 36 1 -0.000000194 0.000001376 -0.000002384 37 1 -0.000000014 0.000000627 -0.000003538 38 1 -0.000000325 0.000001348 0.000001630 39 1 -0.000000537 0.000002570 0.000000771 40 1 0.000000237 -0.000001236 -0.000000180 41 1 -0.000000647 0.000003129 0.000000877 42 1 0.000000409 -0.000002589 0.000003252 43 1 0.000000724 -0.000003337 -0.000001982 44 1 -0.000000387 0.000001071 0.000005466 45 1 0.000000511 -0.000002279 -0.000001978 46 1 -0.000000297 0.000001602 -0.000000694 47 1 0.000000283 -0.000001154 -0.000001670 48 1 -0.000000533 0.000002752 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000014 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= 3.46D-11 DEPred=-2.91D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.39025125D-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: 0.79796 0.20204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 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-0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 -0.00000 0.00000 -0.00000 -3.13706 D102 0.01130 0.00000 -0.00000 -0.00000 -0.00000 0.01130 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13080 D105 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.477593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570916 2 9 0 -3.564819 -1.109986 1.739310 3 9 0 -6.999552 -1.094720 -1.432814 4 8 0 -0.861948 0.278066 -1.256852 5 7 0 -2.124833 2.034346 0.723239 6 7 0 1.547883 -1.024379 0.235679 7 7 0 -1.821424 2.733846 -0.390117 8 7 0 -3.503556 3.733392 0.726731 9 7 0 8.642974 0.946352 -1.673444 10 6 0 -1.552120 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263589 12 6 0 -1.425657 0.802111 1.021572 13 6 0 -3.028448 -0.454667 -0.474033 14 6 0 -0.803085 -2.517106 -0.931039 15 6 0 0.477277 -1.386080 0.874173 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505741 -0.250982 -1.770247 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109807 0.177560 20 6 0 -4.837588 -0.460819 -2.112654 21 6 0 -3.129639 2.640724 1.372365 22 6 0 2.400713 -1.306951 2.367873 23 6 0 -5.712832 -0.887137 -1.126575 24 6 0 3.943317 -0.567491 0.493731 25 6 0 -2.678051 3.740846 -0.344506 26 6 0 5.121881 -0.592204 1.253826 27 6 0 4.010143 -0.145541 -0.841786 28 6 0 6.330826 -0.203677 0.702317 29 6 0 5.214318 0.244631 -1.404739 30 6 0 6.383949 0.218549 -0.633789 31 6 0 7.629340 0.619720 -1.207266 32 1 0 -1.530003 -2.010458 1.028549 33 1 0 -0.367219 1.031179 1.170264 34 1 0 -1.840320 0.404087 1.947703 35 1 0 -0.145410 -2.104228 -1.697331 36 1 0 -1.793420 -2.677832 -1.364718 37 1 0 -0.405318 -3.484080 -0.612467 38 1 0 -1.056709 1.232907 -1.319137 39 1 0 -2.797721 0.074436 -2.524079 40 1 0 -5.986096 -1.444432 0.944385 41 1 0 -5.196004 -0.299715 -3.123036 42 1 0 -3.543979 2.261821 2.296366 43 1 0 3.083538 -1.339312 3.204851 44 1 0 -2.698151 4.503510 -1.110927 45 1 0 5.101916 -0.923653 2.286742 46 1 0 3.099327 -0.127602 -1.429635 47 1 0 7.236899 -0.227393 1.298234 48 1 0 5.255681 0.571021 -2.438506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119503 4.804411 7 N 5.922094 4.727466 6.523661 2.775370 1.349415 8 N 7.145108 4.948473 6.340055 4.780374 2.188069 9 N 9.346512 12.841559 15.776962 9.537490 11.084832 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377396 2.814713 5.019898 15 C 1.747558 4.142853 7.830075 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793659 6.066202 4.199685 1.341154 22 C 1.711045 6.001788 10.141759 5.127950 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630064 11.123666 5.183636 6.606412 25 C 7.063498 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547296 7.726264 27 C 4.971127 8.060537 11.066329 4.908054 6.696203 28 C 6.074675 9.991023 13.529661 7.470370 8.746849 29 C 6.288426 9.423018 12.287118 6.078157 7.848217 30 C 6.761768 10.313806 13.471497 7.272880 8.805568 31 C 8.186359 11.703990 14.730739 8.498303 10.043501 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269599 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347597 3.352949 2.058642 35 H 4.379226 4.948876 6.933133 2.526415 5.187009 36 H 4.785422 3.902690 5.441939 3.101066 5.164690 37 H 3.825407 4.598872 7.061582 3.844149 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850983 3.417576 6.092138 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171675 6.683345 44 H 7.998420 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686005 12.661354 7.040516 7.963680 46 H 4.900508 7.444335 10.145082 3.985739 6.049854 47 H 6.774614 10.846687 14.521964 8.507366 9.648218 48 H 7.112148 9.903593 12.408741 6.237589 8.161491 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693254 12.691203 0.000000 10 C 3.226062 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424070 1.545775 13 C 4.665947 3.410362 4.382626 11.816240 1.533407 14 C 3.019356 5.376068 7.007815 10.088346 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650959 12.916640 2.574844 17 C 5.491903 3.694710 4.702142 12.207959 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212604 3.864356 20 C 6.826896 4.719138 5.237667 13.560921 3.841579 21 C 6.050145 2.196917 1.323096 12.277715 3.593239 22 C 2.313746 6.462275 7.934658 7.770163 4.805989 23 C 7.388678 5.366279 5.446553 14.482746 4.329510 24 C 2.452232 6.701661 8.602779 5.392138 5.542896 25 C 6.395507 1.322852 1.352428 11.736306 4.116249 26 C 3.741238 7.872397 9.663683 4.830544 6.827981 27 C 2.827722 6.519359 8.600118 4.831875 5.607103 28 C 4.875228 8.733936 10.593214 3.508965 7.927539 29 C 4.212375 7.531753 9.628912 3.510028 6.899311 30 C 5.068370 8.585700 10.581488 2.591095 7.963285 31 C 6.462915 9.718755 11.720779 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960809 2.729208 4.163566 9.448675 2.159093 34 H 4.056041 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157585 9.302812 2.826532 36 H 4.057028 5.498808 6.957192 11.052074 2.764092 37 H 3.253379 6.381019 7.967712 10.130449 3.498705 38 H 3.781097 1.923716 4.052785 9.710381 1.932044 39 H 5.263833 3.546747 4.945091 11.505361 2.707553 40 H 7.578888 6.048421 5.746324 15.052527 4.727222 41 H 7.568760 5.297087 5.826752 13.970373 4.711690 42 H 6.400984 3.226019 2.151955 12.884552 4.001869 43 H 3.357589 7.319363 8.675438 7.741405 5.824766 44 H 7.099275 2.102362 2.149127 11.899198 4.950428 45 H 4.104650 8.274993 9.908373 5.631970 7.117388 46 H 2.446315 5.786386 7.947028 5.651977 4.828392 47 H 5.842013 9.678465 11.461754 3.490787 8.905494 48 H 4.841935 7.678484 9.835830 3.492843 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109152 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698381 8.332603 6.601825 4.727231 27 C 5.216367 5.823922 7.054967 5.366512 4.118810 28 C 7.357299 7.827934 9.436249 7.675447 5.974248 29 C 6.578293 7.091335 8.324567 6.637825 5.503836 30 C 7.539263 8.004418 9.437794 7.695818 6.303773 31 C 8.913465 9.327054 10.736870 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615287 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869361 8.599107 6.911022 4.857619 46 H 4.562618 5.229556 6.210456 4.602949 3.710316 47 H 8.297155 8.727903 10.419689 8.651808 6.871307 48 H 7.041764 7.527670 8.575428 6.965459 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287123 6.820669 4.493861 4.968099 22 C 6.653917 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318854 7.248287 5.537533 5.044198 26 C 9.122901 9.148623 2.509623 10.487860 10.513870 27 C 8.113228 7.573748 2.480287 9.413074 8.944095 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433838 8.741776 3.759709 10.716435 10.101465 30 C 10.463311 9.965840 4.270439 11.784955 11.338936 31 C 11.808581 11.183250 5.698990 13.115599 12.546377 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466216 5.743500 34 H 2.891718 4.126244 4.777539 4.168834 5.120368 35 H 4.553601 3.838184 4.086077 5.572325 4.988969 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780479 7.093606 4.351203 5.340941 43 H 7.572333 8.327944 2.219236 8.914221 9.580806 44 H 5.757949 4.867453 7.953629 6.318821 5.497745 45 H 9.245011 9.539570 2.743362 10.613038 10.879459 46 H 7.351405 6.614994 2.666937 8.605747 7.973215 47 H 11.249327 11.172307 4.654271 12.615557 12.549178 48 H 9.774636 8.825235 4.627522 11.002006 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816096 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589254 7.943987 0.000000 26 C 8.863039 3.026007 11.097040 1.402629 9.064707 27 C 7.977607 3.773731 9.755374 1.402182 7.751337 28 C 9.901514 4.408750 12.200888 2.424060 9.890145 29 C 9.114559 4.955440 10.989126 2.424701 8.696959 30 C 10.019977 5.215677 12.157199 2.801044 9.726773 31 C 11.246981 6.620590 13.427237 4.229613 10.804077 32 H 4.930572 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646952 3.869982 34 H 2.644976 4.592446 5.110263 6.042223 4.134003 35 H 6.390870 4.862538 5.727413 4.886717 6.512242 36 H 6.128959 5.779473 4.315680 6.388859 6.559180 37 H 6.991044 4.636392 5.931115 5.351709 7.578699 38 H 3.677386 5.656738 5.119683 5.614996 3.141403 39 H 4.677422 7.270705 3.372761 7.413558 4.267016 40 H 5.003100 8.507866 2.161972 9.978244 6.284227 41 H 5.755404 9.427339 2.144303 9.832594 5.512391 42 H 1.081213 6.934018 5.131899 8.204517 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461788 44 H 3.134150 8.477141 6.176376 8.508765 1.081417 45 H 9.016616 2.729467 11.340672 2.164276 9.445046 46 H 7.369861 4.037325 8.850022 2.145964 7.037079 47 H 10.756240 5.069345 13.191304 3.407429 10.805172 48 H 9.440339 5.897364 11.142516 3.408302 8.796404 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724734 4.959265 6.826980 6.197004 7.035144 34 H 7.067270 6.504711 8.287822 7.812312 8.621899 35 H 6.224138 4.673011 7.163242 5.859133 7.011344 36 H 7.682968 6.353526 8.740563 7.592811 8.705897 37 H 6.511215 5.540282 7.606927 6.790529 7.733309 38 H 6.937300 5.272662 7.792671 6.348999 7.540690 39 H 8.799834 7.016090 9.685936 8.091641 9.375342 40 H 11.144918 10.237300 12.381625 11.568084 12.580705 41 H 11.211656 9.485832 12.145385 10.565210 11.855812 42 H 9.183108 8.526907 10.302011 9.719825 10.551044 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628668 8.166230 10.342528 8.990635 10.053511 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352659 3.259402 0.000000 34 H 9.983726 2.602147 1.779799 0.000000 35 H 8.252684 3.058808 4.254770 4.738210 0.000000 36 H 9.984339 2.498500 4.713485 4.524661 1.776397 37 H 9.041609 2.475764 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530558 40 H 13.938092 4.492687 6.144220 4.648776 6.444191 41 H 13.000192 5.796712 6.597035 6.121139 5.549540 42 H 11.824338 4.890381 3.588089 2.544640 6.823655 43 H 6.630905 5.145045 4.654729 5.372545 5.919678 44 H 11.034046 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914333 7.076191 6.693356 46 H 4.596625 5.569426 4.485442 6.007430 3.808809 47 H 2.673788 8.950453 7.708631 9.122307 8.185011 48 H 2.674431 8.045496 6.697162 8.343856 6.072733 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942850 6.142396 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392822 7.164348 4.507442 5.345863 4.639838 43 H 6.815960 5.598576 6.650144 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997246 6.729845 7.455318 9.302927 11.181106 46 H 5.517867 4.921000 4.374451 6.001150 9.482347 47 H 9.728444 8.524099 8.818562 10.742196 13.283598 48 H 7.835680 7.198970 6.444947 8.069151 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597202 0.000000 44 H 5.775709 4.165362 9.283988 0.000000 45 H 11.649127 9.214056 2.256002 10.091546 0.000000 46 H 8.468160 7.982853 4.790298 7.426945 4.295989 47 H 13.195830 11.109446 4.703399 11.264578 2.453585 48 H 10.510208 10.134684 6.341534 8.971642 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334399659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2336 1765. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000551 -0.000002751 -0.000001834 2 9 0.000000367 -0.000001985 -0.000000447 3 9 -0.000000284 0.000001257 0.000000398 4 8 -0.000000252 0.000001285 0.000000567 5 7 0.000000091 -0.000000871 0.000002699 6 7 0.000000003 -0.000000285 -0.000001243 7 7 -0.000000143 0.000000382 0.000003359 8 7 0.000000034 -0.000000965 0.000004805 9 7 -0.000000489 0.000002016 -0.000000672 10 6 0.000000016 0.000000092 0.000000140 11 6 0.000000159 -0.000000389 -0.000001353 12 6 0.000000194 -0.000001160 0.000001270 13 6 -0.000000113 0.000000405 0.000000176 14 6 -0.000000104 0.000000942 -0.000002436 15 6 0.000000400 -0.000000856 -0.000001591 16 6 0.000000245 -0.000000690 0.000000244 17 6 -0.000000430 0.000001749 0.000000483 18 6 0.000000151 -0.000001064 -0.000001610 19 6 0.000000046 -0.000000413 0.000000061 20 6 -0.000000344 0.000002085 0.000000626 21 6 0.000000134 -0.000001532 0.000003578 22 6 0.000000580 -0.000002448 -0.000001784 23 6 -0.000000220 0.000001012 0.000000226 24 6 0.000000183 -0.000000414 -0.000001284 25 6 -0.000000199 0.000000231 0.000004680 26 6 0.000000243 -0.000001212 -0.000001610 27 6 -0.000000223 0.000001023 -0.000000901 28 6 0.000000098 -0.000000656 -0.000001233 29 6 -0.000000483 0.000001673 -0.000000846 30 6 -0.000000276 0.000000834 -0.000000977 31 6 0.000000163 0.000001671 -0.000001044 32 1 0.000000259 -0.000001166 -0.000001721 33 1 0.000000226 -0.000001287 0.000001267 34 1 0.000000380 -0.000002179 0.000000927 35 1 -0.000000289 0.000001786 -0.000002114 36 1 -0.000000202 0.000001373 -0.000002385 37 1 -0.000000014 0.000000630 -0.000003537 38 1 -0.000000333 0.000001344 0.000001642 39 1 -0.000000538 0.000002573 0.000000787 40 1 0.000000233 -0.000001246 -0.000000167 41 1 -0.000000648 0.000003127 0.000000890 42 1 0.000000407 -0.000002599 0.000003248 43 1 0.000000729 -0.000003334 -0.000001967 44 1 -0.000000384 0.000001063 0.000005473 45 1 0.000000525 -0.000002295 -0.000002002 46 1 -0.000000283 0.000001629 -0.000000682 47 1 0.000000342 -0.000001173 -0.000001676 48 1 -0.000000510 0.000002790 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000046 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 8.64D-12 DEPred=-1.48D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.88747936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 -0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80663 D6 -0.72663 0.00000 0.00000 0.00001 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.979610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704230 2.570940 2 9 0 -3.564829 -1.109990 1.739308 3 9 0 -6.999538 -1.094750 -1.432843 4 8 0 -0.861944 0.278076 -1.256835 5 7 0 -2.124856 2.034352 0.723240 6 7 0 1.547888 -1.024373 0.235688 7 7 0 -1.821436 2.733855 -0.390112 8 7 0 -3.503594 3.733386 0.726711 9 7 0 8.642985 0.946307 -1.673469 10 6 0 -1.552121 -0.212986 -0.137290 11 6 0 -0.886016 -1.565466 0.263608 12 6 0 -1.425673 0.802123 1.021583 13 6 0 -3.028445 -0.454669 -0.474032 14 6 0 -0.803076 -2.517098 -0.931016 15 6 0 0.477282 -1.386058 0.874190 16 6 0 -3.962273 -0.887636 0.467552 17 6 0 -3.505729 -0.250987 -1.770249 18 6 0 2.648440 -0.970071 1.060245 19 6 0 -5.297759 -1.109824 0.177544 20 6 0 -4.837572 -0.460833 -2.112666 21 6 0 -3.129677 2.640720 1.372351 22 6 0 2.400718 -1.306903 2.367888 23 6 0 -5.712821 -0.887158 -1.126593 24 6 0 3.943323 -0.567490 0.493730 25 6 0 -2.678073 3.740847 -0.344513 26 6 0 5.121902 -0.592280 1.253798 27 6 0 4.010135 -0.145476 -0.841768 28 6 0 6.330849 -0.203765 0.702284 29 6 0 5.214311 0.244685 -1.404727 30 6 0 6.383958 0.218527 -0.633802 31 6 0 7.629350 0.619686 -1.207286 32 1 0 -1.529996 -2.010445 1.028570 33 1 0 -0.367239 1.031198 1.170283 34 1 0 -1.840342 0.404098 1.947712 35 1 0 -0.145411 -2.104217 -1.697313 36 1 0 -1.793412 -2.677838 -1.364689 37 1 0 -0.405297 -3.484066 -0.612442 38 1 0 -1.056706 1.232917 -1.319120 39 1 0 -2.797707 0.074437 -2.524076 40 1 0 -5.986096 -1.444454 0.944365 41 1 0 -5.195982 -0.299732 -3.123051 42 1 0 -3.544028 2.261813 2.296346 43 1 0 3.083542 -1.339242 3.204867 44 1 0 -2.698168 4.503511 -1.110935 45 1 0 5.101948 -0.923788 2.286696 46 1 0 3.099307 -0.127479 -1.429598 47 1 0 7.236934 -0.227543 1.298180 48 1 0 5.255663 0.571125 -2.438478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601755 4.267222 6.291716 0.000000 5 N 5.064517 3.604553 6.180817 2.932601 0.000000 6 N 2.560083 5.329923 8.709043 3.119502 4.804431 7 N 5.922072 4.727472 6.523668 2.775370 1.349415 8 N 7.145093 4.948474 6.340047 4.780369 2.188069 9 N 9.346512 12.841578 15.776956 9.537494 11.084875 10 C 3.853948 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662101 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906055 14 C 3.915739 4.091193 6.377385 2.814716 5.019897 15 C 1.747558 4.142861 7.830076 3.017305 4.300361 16 C 5.223601 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653364 18 C 2.535651 6.251833 9.965667 4.387429 5.650176 19 C 6.530197 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650499 21 C 5.946292 3.793658 6.066191 4.199681 1.341154 22 C 1.711045 6.001803 10.141764 5.127937 5.860859 23 C 7.489520 3.588442 1.338851 4.990566 4.983031 24 C 3.976363 7.630080 11.123664 5.183633 6.606440 25 C 7.063478 5.353435 6.575905 4.015150 2.087647 26 C 4.700494 8.715678 12.425773 6.547306 7.726331 27 C 4.971125 8.060540 11.066317 4.908037 6.696194 28 C 6.074674 9.991051 13.529665 7.470381 8.746916 29 C 6.288425 9.423024 12.287106 6.078146 7.848217 30 C 6.761767 10.313823 13.471493 7.272882 8.805606 31 C 8.186359 11.704009 14.730734 8.498307 10.043542 32 H 2.768743 2.335918 6.067367 3.302529 4.099692 33 H 3.269575 3.890123 7.435275 2.588982 2.072530 34 H 3.396692 2.304289 6.347598 3.352948 2.058642 35 H 4.379238 4.948866 6.933110 2.526413 5.187006 36 H 4.785428 3.902674 5.441926 3.101080 5.164691 37 H 3.825422 4.598870 7.061579 3.844150 5.932442 38 H 5.198031 4.597159 6.383433 0.976489 2.440180 39 H 6.457640 4.490856 4.495906 2.322617 3.852150 40 H 6.933477 2.570279 2.607772 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.753999 5.447359 42 H 5.850977 3.417570 6.092119 4.873795 2.130833 43 H 2.446577 6.811846 11.101200 6.171658 6.683339 44 H 7.998398 6.355028 7.067243 4.609479 3.128838 45 H 4.431603 8.686041 12.661364 7.040532 7.963773 46 H 4.900506 7.444326 10.145062 3.985704 6.049802 47 H 6.774614 10.846722 14.521972 8.507384 9.648307 48 H 7.112146 9.903591 12.408722 6.237570 8.161468 6 7 8 9 10 6 N 0.000000 7 N 5.086084 0.000000 8 N 6.956640 2.253000 0.000000 9 N 7.607159 10.693290 12.691259 0.000000 10 C 3.226068 2.969902 4.486490 10.375162 0.000000 11 C 2.493481 4.448204 5.928238 10.043064 1.560006 12 C 3.577120 2.425098 3.605136 10.424106 1.545775 13 C 4.665949 3.410366 4.382619 11.816246 1.533407 14 C 3.019347 5.376071 7.007810 10.088335 2.549510 15 C 1.297959 4.884285 6.486741 8.866183 2.552971 16 C 5.516732 4.293479 4.650956 12.916650 2.574844 17 C 5.491899 3.694712 4.702131 12.207954 2.546485 18 C 1.376248 5.983511 7.751211 6.861506 4.433056 19 C 6.846427 5.213533 5.193967 14.212610 3.864356 20 C 6.826891 4.719142 5.237655 13.560913 3.841579 21 C 6.050168 2.196917 1.323096 12.277770 3.593235 22 C 2.313746 6.462265 7.934662 7.770162 4.805987 23 C 7.388676 5.366285 5.446545 14.482743 4.329510 24 C 2.452231 6.701679 8.602812 5.392138 5.542902 25 C 6.395522 1.322852 1.352428 11.736351 4.116249 26 C 3.741234 7.872456 9.663767 4.830545 6.827999 27 C 2.827725 6.519337 8.600105 4.831875 5.607097 28 C 4.875225 8.733996 10.593300 3.508966 7.927558 29 C 4.212378 7.531742 9.628910 3.510029 6.899308 30 C 5.068371 8.585729 10.581536 2.591096 7.963295 31 C 6.462916 9.718788 11.720832 1.162525 9.281036 32 H 3.327817 4.960441 6.080938 10.933112 2.142564 33 H 2.960837 2.729205 4.163567 9.448718 2.159094 34 H 4.056064 3.300537 3.916811 11.104373 2.193421 35 H 2.787439 5.284389 7.157575 9.302805 2.826528 36 H 4.057023 5.498818 6.957188 11.052066 2.764096 37 H 3.253359 6.381020 7.967709 10.130419 3.498706 38 H 3.781097 1.923716 4.052780 9.710392 1.932044 39 H 5.263827 3.546747 4.945079 11.505352 2.707554 40 H 7.578892 6.048428 5.746322 15.052535 4.727222 41 H 7.568752 5.297090 5.826739 13.970359 4.711689 42 H 6.401011 3.226019 2.151956 12.884614 4.001863 43 H 3.357589 7.319344 8.675434 7.741402 5.824761 44 H 7.099288 2.102362 2.149127 11.899240 4.950429 45 H 4.104643 8.275077 9.908489 5.631972 7.117413 46 H 2.446323 5.786318 7.946964 5.651978 4.828370 47 H 5.842009 9.678547 11.461870 3.490788 8.905519 48 H 4.841939 7.678446 9.835796 3.492843 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819903 4.485914 17 C 3.567538 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443036 5.903107 4.274504 2.218466 19 C 4.436045 4.400112 2.450218 4.838543 5.823462 20 C 4.741486 4.802044 2.440922 4.679923 6.166443 21 C 4.894418 2.531227 3.605664 6.109146 5.428928 22 C 3.911198 4.571848 6.186972 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176925 6.524523 24 C 4.936743 5.566021 7.039520 5.325334 3.581654 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166251 6.698435 8.332616 6.601796 4.727228 27 C 5.216370 5.823919 7.054958 5.366522 4.118811 28 C 7.357296 7.827988 9.436262 7.675420 5.974246 29 C 6.578295 7.091340 8.324560 6.637831 5.503837 30 C 7.539263 8.004450 9.437798 7.695807 6.303773 31 C 8.913465 9.327089 10.736875 9.001197 7.714119 32 H 1.094479 2.814511 2.631273 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146784 2.577598 34 H 2.761544 1.089995 2.830885 4.230411 3.119052 35 H 2.164246 4.180703 3.539676 1.090966 2.741555 36 H 2.170735 4.235522 2.694635 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778567 3.744696 39 H 3.756997 3.870879 2.129760 3.637643 4.940324 40 H 5.146736 5.084341 3.426255 5.615275 6.464022 41 H 5.625598 5.710280 3.426299 5.386961 7.024525 42 H 5.083809 2.871087 3.914089 6.384878 5.612523 43 H 4.945662 5.448412 7.188404 5.796437 3.496691 44 H 6.481184 4.457258 5.009818 7.274111 6.979342 45 H 6.352979 6.869433 8.599126 6.910978 4.857613 46 H 4.562625 5.229522 6.210435 4.602984 3.710320 47 H 8.297149 8.727971 10.419708 8.651771 6.871304 48 H 7.041769 7.527658 8.575415 6.965479 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637741 6.811944 0.000000 19 C 1.384556 2.782602 7.996298 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736465 4.287111 6.820694 4.493854 4.968086 22 C 6.653925 7.288708 1.372863 8.006435 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912119 7.791929 1.469603 9.262381 9.160175 25 C 4.871496 4.318851 7.248299 5.537537 5.044196 26 C 9.122919 9.148627 2.509622 10.487875 10.513871 27 C 8.113224 7.573733 2.480287 9.413068 8.944079 28 C 10.318485 10.142678 3.778292 11.675650 11.520575 29 C 9.433836 8.741762 3.759709 10.716431 10.101449 30 C 10.463320 9.965835 4.270439 11.784961 11.338928 31 C 11.808591 11.183246 5.698990 13.115605 12.546369 32 H 2.737045 3.851312 4.306125 3.966283 4.817543 33 H 4.135217 4.487855 3.620982 5.466217 5.743499 34 H 2.891719 4.126243 4.777563 4.168835 5.120367 35 H 4.553586 3.838166 4.086077 5.572306 4.988948 36 H 3.356470 2.997685 5.341051 4.137342 3.839465 37 H 4.534304 4.626662 4.294574 5.495206 5.570967 38 H 4.016374 2.898828 4.923682 5.070993 4.218229 39 H 3.351364 1.084183 6.602945 3.866716 2.148679 40 H 2.152500 3.865968 8.648334 1.083420 3.410580 41 H 3.841888 2.165503 8.915396 3.400079 1.084108 42 H 3.665848 4.780463 7.093637 4.351187 5.340921 43 H 7.572341 8.327940 2.219235 8.914232 9.580804 44 H 5.757955 4.867452 7.953637 6.318827 5.497747 45 H 9.245036 9.539579 2.743359 10.613059 10.879465 46 H 7.351389 6.614968 2.666938 8.605732 7.973190 47 H 11.249351 11.172315 4.654270 12.615577 12.549183 48 H 9.774627 8.825214 4.627522 11.001995 10.151083 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036197 8.844044 0.000000 24 C 7.816132 2.537485 9.796365 0.000000 25 C 2.088504 7.657089 5.589256 7.944010 0.000000 26 C 8.863121 3.026008 11.097047 1.402628 9.064778 27 C 7.977602 3.773728 9.755362 1.402182 7.751315 28 C 9.901598 4.408750 12.200894 2.424060 9.890218 29 C 9.114564 4.955436 10.989115 2.424701 8.696948 30 C 10.020026 5.215676 12.157197 2.801044 9.726809 31 C 11.247034 6.620589 13.427234 4.229614 10.804119 32 H 4.930568 4.211800 4.837616 5.685543 6.023355 33 H 3.203507 3.816092 6.126253 4.646986 3.869981 34 H 2.644977 4.592457 5.110263 6.042254 4.134003 35 H 6.390861 4.862545 5.727391 4.886712 6.512235 36 H 6.128952 5.779474 4.315668 6.388851 6.559184 37 H 6.991041 4.636391 5.931113 5.351685 7.578698 38 H 3.677382 5.656721 5.119687 5.614996 3.141401 39 H 4.677410 7.270697 3.372761 7.413550 4.267010 40 H 5.003094 8.507878 2.161973 9.978252 6.284232 41 H 5.755390 9.427336 2.144303 9.832584 5.512387 42 H 1.081213 6.934036 5.131881 8.204560 3.148262 43 H 7.602783 1.080661 9.815393 2.947048 8.461773 44 H 3.134151 8.477131 6.176381 8.508784 1.081417 45 H 9.016729 2.729471 11.340684 2.164274 9.445147 46 H 7.369810 4.037321 8.850002 2.145964 7.037007 47 H 10.756350 5.069347 13.191314 3.407429 10.805272 48 H 9.440317 5.897360 11.142499 3.408302 8.796362 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716597 3.717229 2.451660 2.451943 1.428571 32 H 6.805121 6.137534 8.072387 7.516130 8.388233 33 H 5.724800 4.959265 6.827045 6.197014 7.035184 34 H 7.067329 6.504714 8.287880 7.812323 8.621935 35 H 6.224114 4.673027 7.163220 5.859144 7.011337 36 H 7.682942 6.353539 8.740539 7.592820 8.705889 37 H 6.511160 5.540290 7.606874 6.790529 7.733280 38 H 6.937323 5.272638 7.792695 6.348983 7.540698 39 H 8.799833 7.016070 9.685934 8.091622 9.375333 40 H 11.144935 10.237297 12.381641 11.568082 12.580713 41 H 11.211652 9.485812 12.145379 10.565189 11.855798 42 H 9.183197 8.526909 10.302101 9.719837 10.551098 43 H 2.918824 4.319596 4.254084 5.319526 5.296675 44 H 9.628736 8.166202 10.342599 8.990619 10.053544 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352701 3.259399 0.000000 34 H 9.983765 2.602144 1.779799 0.000000 35 H 8.252677 3.058808 4.254779 4.738211 0.000000 36 H 9.984332 2.498497 4.713491 4.524658 1.776397 37 H 9.041580 2.475768 4.854603 4.871505 1.774393 38 H 8.708394 4.031755 2.590981 3.460234 3.479935 39 H 10.524008 4.309886 4.524473 4.584988 3.530544 40 H 13.938100 4.492690 6.144220 4.648776 6.444172 41 H 13.000178 5.796719 6.597033 6.121138 5.549519 42 H 11.824398 4.890376 3.588094 2.544641 6.823645 43 H 6.630902 5.145048 4.654719 5.372552 5.919688 44 H 11.034084 6.955123 4.763837 5.186171 7.107916 45 H 4.580173 6.837132 5.914419 7.076269 6.693319 46 H 4.596625 5.569434 4.485405 6.007406 3.808853 47 H 2.673789 8.950446 7.708712 9.122379 8.184980 48 H 2.674431 8.045502 6.697153 8.343851 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979801 4.813902 0.000000 39 H 3.150842 4.694775 2.413520 0.000000 40 H 4.942830 6.142392 6.049014 4.950044 0.000000 41 H 4.508293 6.276449 4.768310 2.500099 4.298667 42 H 6.392807 7.164343 4.507437 5.345847 4.639824 43 H 6.815964 5.598582 6.650121 8.331169 9.347688 44 H 7.242565 8.325091 3.665313 4.650115 7.100212 45 H 7.997205 6.729767 7.455354 9.302931 11.181129 46 H 5.517902 4.921043 4.374395 6.001119 9.482335 47 H 9.728410 8.524031 8.818598 10.742200 13.283621 48 H 7.835703 7.198990 6.444915 8.069126 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217743 0.000000 43 H 10.472519 7.597216 0.000000 44 H 5.775709 4.165363 9.283969 0.000000 45 H 11.649127 9.214176 2.256015 10.091644 0.000000 46 H 8.468133 7.982811 4.790290 7.426866 4.295988 47 H 13.195829 11.109562 4.703403 11.264678 2.453587 48 H 10.510182 10.134670 6.341527 8.971592 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3331732486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000002 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2269 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000591 -0.000002939 -0.000002156 2 9 0.000000449 -0.000001993 -0.000000326 3 9 -0.000000109 0.000001278 0.000000465 4 8 -0.000000169 0.000001234 0.000000469 5 7 0.000000152 -0.000001031 0.000002740 6 7 0.000000555 -0.000000187 -0.000001644 7 7 0.000000058 0.000000122 0.000003264 8 7 -0.000000220 -0.000000871 0.000004749 9 7 -0.000000134 0.000002186 -0.000000842 10 6 -0.000000029 0.000000006 0.000000246 11 6 -0.000000115 -0.000000270 -0.000001321 12 6 0.000000109 -0.000001044 0.000001322 13 6 -0.000000135 0.000000377 0.000000081 14 6 -0.000000055 0.000000751 -0.000002543 15 6 -0.000000152 -0.000000947 -0.000000911 16 6 -0.000000355 -0.000000720 -0.000000190 17 6 -0.000000192 0.000001716 0.000000787 18 6 0.000000065 -0.000001141 -0.000001431 19 6 0.000000575 -0.000000340 0.000000269 20 6 -0.000000674 0.000002018 0.000000683 21 6 0.000000353 -0.000001451 0.000003528 22 6 0.000000638 -0.000002337 -0.000001712 23 6 -0.000000342 0.000001016 0.000000193 24 6 0.000000156 -0.000000366 -0.000001337 25 6 -0.000000375 0.000000300 0.000005064 26 6 0.000000436 -0.000001196 -0.000001530 27 6 -0.000000107 0.000001083 -0.000001202 28 6 0.000000272 -0.000000491 -0.000001485 29 6 -0.000000146 0.000001617 -0.000000619 30 6 0.000000050 0.000001002 -0.000001245 31 6 -0.000001058 0.000001194 -0.000000448 32 1 0.000000381 -0.000001087 -0.000001764 33 1 0.000000176 -0.000001303 0.000001267 34 1 0.000000418 -0.000002124 0.000000858 35 1 -0.000000263 0.000001815 -0.000002129 36 1 -0.000000135 0.000001427 -0.000002340 37 1 -0.000000061 0.000000642 -0.000003502 38 1 -0.000000364 0.000001484 0.000001518 39 1 -0.000000468 0.000002579 0.000000752 40 1 0.000000195 -0.000001231 -0.000000265 41 1 -0.000000681 0.000003140 0.000000783 42 1 0.000000430 -0.000002517 0.000003219 43 1 0.000000717 -0.000003324 -0.000002031 44 1 -0.000000335 0.000001017 0.000005440 45 1 0.000000506 -0.000002272 -0.000001970 46 1 -0.000000261 0.000001583 -0.000000663 47 1 0.000000222 -0.000001143 -0.000001683 48 1 -0.000000571 0.000002739 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005440 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000636 RMS 0.000000093 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= -9.09D-12 DEPred=-1.98D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-8.72182001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41264 0.58736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 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0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.534349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704275 2.570924 2 9 0 -3.564821 -1.109981 1.739312 3 9 0 -6.999549 -1.094730 -1.432820 4 8 0 -0.861946 0.278065 -1.256849 5 7 0 -2.124838 2.034349 0.723235 6 7 0 1.547884 -1.024378 0.235683 7 7 0 -1.821426 2.733847 -0.390122 8 7 0 -3.503564 3.733392 0.726718 9 7 0 8.642975 0.946347 -1.673448 10 6 0 -1.552119 -0.212992 -0.137300 11 6 0 -0.886019 -1.565475 0.263597 12 6 0 -1.425660 0.802116 1.021572 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803084 -2.517107 -0.931028 15 6 0 0.477278 -1.386074 0.874180 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505737 -0.250987 -1.770248 18 6 0 2.648436 -0.970085 1.060241 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837583 -0.460827 -2.112657 21 6 0 -3.129647 2.640725 1.372356 22 6 0 2.400715 -1.306939 2.367878 23 6 0 -5.712829 -0.887144 -1.126578 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678055 3.740845 -0.344516 26 6 0 5.121889 -0.592243 1.253813 27 6 0 4.010136 -0.145503 -0.841775 28 6 0 6.330835 -0.203717 0.702304 29 6 0 5.214311 0.244668 -1.404729 30 6 0 6.383950 0.218547 -0.633791 31 6 0 7.629341 0.619717 -1.207270 32 1 0 -1.530002 -2.010452 1.028558 33 1 0 -0.367223 1.031185 1.170265 34 1 0 -1.840325 0.404093 1.947704 35 1 0 -0.145410 -2.104231 -1.697321 36 1 0 -1.793418 -2.677836 -1.364706 37 1 0 -0.405316 -3.484080 -0.612452 38 1 0 -1.056708 1.232906 -1.319137 39 1 0 -2.797717 0.074430 -2.524080 40 1 0 -5.986096 -1.444433 0.944383 41 1 0 -5.195998 -0.299726 -3.123040 42 1 0 -3.543989 2.261824 2.296357 43 1 0 3.083540 -1.339293 3.204856 44 1 0 -2.698155 4.503507 -1.110939 45 1 0 5.101930 -0.923725 2.286719 46 1 0 3.099314 -0.127535 -1.429614 47 1 0 7.236914 -0.227465 1.298210 48 1 0 5.255668 0.571086 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804414 7 N 5.922092 4.727466 6.523663 2.775370 1.349415 8 N 7.145108 4.948471 6.340052 4.780373 2.188069 9 N 9.346512 12.841562 15.776959 9.537488 11.084837 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650162 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793657 6.066199 4.199685 1.341154 22 C 1.711045 6.001793 10.141760 5.127948 5.860861 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123665 5.183634 6.606418 25 C 7.063497 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715659 12.425770 6.547301 7.726289 27 C 4.971126 8.060534 11.066324 4.908043 6.696186 28 C 6.074675 9.991031 13.529663 7.470374 8.746872 29 C 6.288426 9.423016 12.287113 6.078148 7.848203 30 C 6.761767 10.313809 13.471495 7.272878 8.805573 31 C 8.186359 11.703993 14.730737 8.498302 10.043506 32 H 2.768740 2.335917 6.067361 3.302529 4.099691 33 H 3.269597 3.890121 7.435275 2.588982 2.072531 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933128 2.526416 5.187010 36 H 4.785422 3.902687 5.441935 3.101068 5.164690 37 H 3.825408 4.598871 7.061579 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850985 3.417573 6.092135 4.873800 2.130833 43 H 2.446577 6.811837 11.101195 6.171671 6.683345 44 H 7.998418 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686019 12.661358 7.040525 7.963721 46 H 4.900507 7.444326 10.145073 3.985718 6.049815 47 H 6.774614 10.846699 14.521967 8.507375 9.648253 48 H 7.112147 9.903587 12.408733 6.237575 8.161463 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693258 12.691211 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577102 2.425098 3.605136 10.424075 1.545775 13 C 4.665947 3.410362 4.382623 11.816240 1.533408 14 C 3.019355 5.376070 7.007814 10.088346 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916641 2.574844 17 C 5.491901 3.694711 4.702140 12.207956 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846424 5.213526 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560918 3.841579 21 C 6.050149 2.196917 1.323096 12.277723 3.593238 22 C 2.313746 6.462275 7.934662 7.770162 4.805990 23 C 7.388677 5.366280 5.446550 14.482744 4.329510 24 C 2.452232 6.701664 8.602786 5.392138 5.542897 25 C 6.395509 1.322853 1.352428 11.736311 4.116249 26 C 3.741236 7.872422 9.663715 4.830545 6.827988 27 C 2.827724 6.519338 8.600098 4.831875 5.607096 28 C 4.875227 8.733958 10.593244 3.508966 7.927546 29 C 4.212376 7.531735 9.628894 3.510029 6.899305 30 C 5.068371 8.585703 10.581496 2.591095 7.963286 31 C 6.462915 9.718758 11.720787 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960814 2.729208 4.163567 9.448681 2.159093 34 H 4.056045 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284392 7.157584 9.302812 2.826532 36 H 4.057027 5.498810 6.957190 11.052074 2.764092 37 H 3.253376 6.381020 7.967711 10.130447 3.498705 38 H 3.781097 1.923717 4.052784 9.710381 1.932044 39 H 5.263831 3.546747 4.945089 11.505357 2.707553 40 H 7.578889 6.048422 5.746322 15.052528 4.727222 41 H 7.568757 5.297088 5.826750 13.970368 4.711690 42 H 6.400989 3.226019 2.151955 12.884561 4.001868 43 H 3.357589 7.319360 8.675439 7.741403 5.824766 44 H 7.099277 2.102362 2.149127 11.899203 4.950428 45 H 4.104646 8.275033 9.908424 5.631971 7.117400 46 H 2.446319 5.786341 7.946983 5.651978 4.828376 47 H 5.842011 9.678499 11.461800 3.490787 8.905504 48 H 4.841937 7.678450 9.835794 3.492843 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698401 8.332608 6.601813 4.727230 27 C 5.216369 5.823909 7.054960 5.366522 4.118811 28 C 7.357298 7.827952 9.436254 7.675437 5.974247 29 C 6.578294 7.091325 8.324561 6.637833 5.503837 30 C 7.539263 8.004423 9.437794 7.695817 6.303773 31 C 8.913466 9.327059 10.736870 9.001208 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274111 6.979344 45 H 6.352984 6.869392 8.599115 6.911002 4.857616 46 H 4.562622 5.229527 6.210443 4.602972 3.710318 47 H 8.297152 8.727929 10.419697 8.651793 6.871306 48 H 7.041767 7.527651 8.575419 6.965476 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820675 4.493859 4.968097 22 C 6.653920 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871492 4.318853 7.248290 5.537532 5.044198 26 C 9.122907 9.148625 2.509623 10.487865 10.513871 27 C 8.113223 7.573740 2.480287 9.413069 8.944088 28 C 10.318473 10.142677 3.778293 11.675641 11.520576 29 C 9.433834 8.741769 3.759709 10.716431 10.101459 30 C 10.463312 9.965837 4.270439 11.784956 11.338933 31 C 11.808582 11.183248 5.698989 13.115600 12.546374 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743501 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553599 3.838181 4.086075 5.572321 4.988965 36 H 3.356481 2.997682 5.341054 4.137354 3.839466 37 H 4.534305 4.626661 4.294586 5.495206 5.570967 38 H 4.016372 2.898824 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780477 7.093613 4.351199 5.340938 43 H 7.572336 8.327944 2.219235 8.914225 9.580806 44 H 5.757949 4.867452 7.953632 6.318820 5.497745 45 H 9.245020 9.539575 2.743361 10.613046 10.879463 46 H 7.351395 6.614981 2.666938 8.605738 7.973204 47 H 11.249336 11.172311 4.654271 12.615564 12.549181 48 H 9.774629 8.825224 4.627522 11.001998 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816103 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589254 7.943992 0.000000 26 C 8.863069 3.026007 11.097043 1.402629 9.064736 27 C 7.977590 3.773730 9.755368 1.402182 7.751314 28 C 9.901542 4.408749 12.200890 2.424060 9.890172 29 C 9.114545 4.955438 10.989120 2.424701 8.696939 30 C 10.019985 5.215676 12.157198 2.801043 9.726778 31 C 11.246989 6.620589 13.427235 4.229613 10.804082 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816095 6.126254 4.646959 3.869983 34 H 2.644977 4.592450 5.110264 6.042229 4.134003 35 H 6.390869 4.862538 5.727408 4.886715 6.512242 36 H 6.128957 5.779473 4.315676 6.388857 6.559180 37 H 6.991043 4.636391 5.931113 5.351706 7.578699 38 H 3.677386 5.656736 5.119683 5.614996 3.141403 39 H 4.677421 7.270704 3.372761 7.413555 4.267015 40 H 5.003097 8.507870 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934024 5.131896 8.204526 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477141 6.176376 8.508769 1.081417 45 H 9.016664 2.729469 11.340677 2.164275 9.445093 46 H 7.369821 4.037323 8.850012 2.145964 7.037031 47 H 10.756282 5.069346 13.191308 3.407429 10.805214 48 H 9.440310 5.897362 11.142508 3.408302 8.796366 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724758 4.959251 6.827001 6.196993 7.035150 34 H 7.067290 6.504701 8.287840 7.812305 8.621904 35 H 6.224126 4.673023 7.163232 5.859142 7.011343 36 H 7.682957 6.353535 8.740554 7.592819 8.705896 37 H 6.511196 5.540298 7.606910 6.790542 7.733306 38 H 6.937313 5.272646 7.792682 6.348986 7.540691 39 H 8.799835 7.016080 9.685937 8.091632 9.375338 40 H 11.144923 10.237296 12.381630 11.568081 12.580706 41 H 11.211655 9.485825 12.145384 10.565202 11.855807 42 H 9.183139 8.526893 10.302040 9.719813 10.551053 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628697 8.166205 10.342555 8.990614 10.053516 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352665 3.259401 0.000000 34 H 9.983732 2.602145 1.779799 0.000000 35 H 8.252684 3.058808 4.254773 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524660 1.776397 37 H 9.041607 2.475765 4.854601 4.871502 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492687 6.144220 4.648776 6.444187 41 H 13.000187 5.796713 6.597035 6.121140 5.549536 42 H 11.824348 4.890379 3.588091 2.544640 6.823653 43 H 6.630903 5.145046 4.654728 5.372548 5.919678 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837138 5.914370 7.076223 6.693336 46 H 4.596625 5.569430 4.485408 6.007407 3.808836 47 H 2.673788 8.950450 7.708662 9.122333 8.184996 48 H 2.674431 8.045499 6.697141 8.343840 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639835 43 H 6.815961 5.598577 6.650141 8.331177 9.347679 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997227 6.729812 7.455339 9.302930 11.181114 46 H 5.517887 4.921034 4.374417 6.001135 9.482339 47 H 9.728429 8.524074 8.818580 10.742199 13.283606 48 H 7.835696 7.198994 6.444924 8.069139 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775709 4.165362 9.283986 0.000000 45 H 11.649128 9.214105 2.256007 10.091593 0.000000 46 H 8.468149 7.982817 4.790294 7.426894 4.295988 47 H 13.195832 11.109487 4.703400 11.264620 2.453586 48 H 10.510198 10.134658 6.341530 8.971600 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334262302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3207 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000555 -0.000002724 -0.000001870 2 9 0.000000415 -0.000002011 -0.000000282 3 9 -0.000000261 0.000001265 0.000000409 4 8 -0.000000322 0.000001325 0.000000610 5 7 0.000000112 -0.000000793 0.000002620 6 7 -0.000000070 -0.000000288 -0.000001252 7 7 -0.000000248 0.000000342 0.000003514 8 7 -0.000000060 -0.000000820 0.000004827 9 7 -0.000000328 0.000002068 -0.000000740 10 6 0.000000020 0.000000084 0.000000203 11 6 0.000000128 -0.000000317 -0.000001348 12 6 0.000000206 -0.000001148 0.000001256 13 6 -0.000000070 0.000000404 0.000000127 14 6 -0.000000103 0.000000970 -0.000002415 15 6 0.000000351 -0.000000894 -0.000001618 16 6 0.000000254 -0.000000631 -0.000000034 17 6 -0.000000377 0.000001745 0.000000583 18 6 0.000000189 -0.000001037 -0.000001628 19 6 -0.000000031 -0.000000424 0.000000053 20 6 -0.000000334 0.000002082 0.000000633 21 6 0.000000264 -0.000001745 0.000003608 22 6 0.000000548 -0.000002494 -0.000001713 23 6 -0.000000260 0.000000993 0.000000242 24 6 0.000000127 -0.000000413 -0.000001369 25 6 -0.000000071 0.000000187 0.000004536 26 6 0.000000430 -0.000001163 -0.000001616 27 6 -0.000000133 0.000001053 -0.000000979 28 6 0.000000202 -0.000000478 -0.000001720 29 6 -0.000000094 0.000001666 -0.000000618 30 6 -0.000000040 0.000000885 -0.000001018 31 6 -0.000000650 0.000001415 -0.000000684 32 1 0.000000285 -0.000001181 -0.000001739 33 1 0.000000166 -0.000001287 0.000001270 34 1 0.000000404 -0.000002154 0.000000903 35 1 -0.000000297 0.000001772 -0.000002114 36 1 -0.000000194 0.000001364 -0.000002394 37 1 -0.000000005 0.000000611 -0.000003548 38 1 -0.000000293 0.000001291 0.000001635 39 1 -0.000000567 0.000002565 0.000000798 40 1 0.000000237 -0.000001246 -0.000000166 41 1 -0.000000650 0.000003129 0.000000888 42 1 0.000000381 -0.000002596 0.000003273 43 1 0.000000760 -0.000003333 -0.000001937 44 1 -0.000000401 0.000001096 0.000005466 45 1 0.000000494 -0.000002321 -0.000001928 46 1 -0.000000323 0.000001618 -0.000000680 47 1 0.000000216 -0.000001186 -0.000001689 48 1 -0.000000562 0.000002754 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000046 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.77D-11 DEPred=-2.53D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.11992689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64341 0.35659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00000 0.00000 0.01131 D103 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.921414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704265 2.570929 2 9 0 -3.564824 -1.109982 1.739311 3 9 0 -6.999545 -1.094735 -1.432827 4 8 0 -0.861945 0.278066 -1.256845 5 7 0 -2.124841 2.034350 0.723234 6 7 0 1.547884 -1.024377 0.235685 7 7 0 -1.821427 2.733848 -0.390122 8 7 0 -3.503570 3.733391 0.726713 9 7 0 8.642975 0.946341 -1.673454 10 6 0 -1.552119 -0.212991 -0.137297 11 6 0 -0.886019 -1.565473 0.263602 12 6 0 -1.425663 0.802118 1.021575 13 6 0 -3.028446 -0.454669 -0.474033 14 6 0 -0.803083 -2.517107 -0.931021 15 6 0 0.477279 -1.386070 0.874184 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505734 -0.250989 -1.770248 18 6 0 2.648437 -0.970082 1.060242 19 6 0 -5.297760 -1.109812 0.177554 20 6 0 -4.837580 -0.460829 -2.112660 21 6 0 -3.129654 2.640725 1.372353 22 6 0 2.400717 -1.306930 2.367881 23 6 0 -5.712827 -0.887148 -1.126583 24 6 0 3.943319 -0.567490 0.493731 25 6 0 -2.678058 3.740845 -0.344518 26 6 0 5.121894 -0.592260 1.253807 27 6 0 4.010133 -0.145488 -0.841770 28 6 0 6.330839 -0.203736 0.702296 29 6 0 5.214308 0.244682 -1.404726 30 6 0 6.383950 0.218544 -0.633794 31 6 0 7.629340 0.619712 -1.207274 32 1 0 -1.530001 -2.010450 1.028564 33 1 0 -0.367227 1.031188 1.170270 34 1 0 -1.840329 0.404096 1.947706 35 1 0 -0.145410 -2.104232 -1.697316 36 1 0 -1.793418 -2.677838 -1.364698 37 1 0 -0.405313 -3.484079 -0.612444 38 1 0 -1.056706 1.232906 -1.319134 39 1 0 -2.797713 0.074429 -2.524079 40 1 0 -5.986097 -1.444437 0.944378 41 1 0 -5.195993 -0.299730 -3.123044 42 1 0 -3.543998 2.261824 2.296352 43 1 0 3.083542 -1.339280 3.204859 44 1 0 -2.698156 4.503506 -1.110943 45 1 0 5.101937 -0.923757 2.286708 46 1 0 3.099309 -0.127506 -1.429605 47 1 0 7.236921 -0.227497 1.298197 48 1 0 5.255662 0.571113 -2.438480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433146 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064531 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709043 3.119500 4.804417 7 N 5.922089 4.727467 6.523664 2.775371 1.349415 8 N 7.145107 4.948471 6.340051 4.780372 2.188069 9 N 9.346511 12.841565 15.776956 9.537487 11.084842 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091197 6.377390 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017309 4.300359 16 C 5.223601 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251825 9.965666 4.387431 5.650165 19 C 6.530195 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793657 6.066198 4.199684 1.341154 22 C 1.711045 6.001797 10.141762 5.127945 5.860861 23 C 7.489519 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630071 11.123664 5.183632 6.606422 25 C 7.063494 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715665 12.425770 6.547302 7.726303 27 C 4.971126 8.060534 11.066320 4.908037 6.696181 28 C 6.074674 9.991037 13.529663 7.470375 8.746885 29 C 6.288425 9.423017 12.287109 6.078144 7.848199 30 C 6.761766 10.313812 13.471492 7.272876 8.805578 31 C 8.186358 11.703996 14.730733 8.498300 10.043511 32 H 2.768741 2.335917 6.067363 3.302529 4.099691 33 H 3.269593 3.890122 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948872 6.933124 2.526416 5.187010 36 H 4.785423 3.902682 5.441932 3.101071 5.164690 37 H 3.825410 4.598869 7.061578 3.844151 5.932442 38 H 5.198048 4.597159 6.383430 0.976490 2.440183 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933474 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850986 3.417572 6.092132 4.873799 2.130833 43 H 2.446577 6.811841 11.101197 6.171668 6.683345 44 H 7.998415 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686028 12.661360 7.040528 7.963741 46 H 4.900507 7.444324 10.145067 3.985707 6.049800 47 H 6.774614 10.846707 14.521968 8.507377 9.648270 48 H 7.112147 9.903585 12.408727 6.237568 8.161454 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956627 2.253001 0.000000 9 N 7.607158 10.693261 12.691217 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493481 4.448203 5.928238 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424080 1.545775 13 C 4.665947 3.410363 4.382622 11.816239 1.533407 14 C 3.019353 5.376070 7.007813 10.088344 2.549511 15 C 1.297960 4.884286 6.486740 8.866182 2.552972 16 C 5.516728 4.293475 4.650956 12.916642 2.574844 17 C 5.491900 3.694711 4.702138 12.207952 2.546485 18 C 1.376248 5.983505 7.751199 6.861505 4.433053 19 C 6.846425 5.213528 5.193968 14.212603 3.864356 20 C 6.826892 4.719140 5.237662 13.560914 3.841579 21 C 6.050153 2.196917 1.323096 12.277730 3.593237 22 C 2.313746 6.462273 7.934663 7.770161 4.805989 23 C 7.388676 5.366282 5.446549 14.482741 4.329510 24 C 2.452232 6.701666 8.602791 5.392137 5.542897 25 C 6.395511 1.322852 1.352428 11.736315 4.116248 26 C 3.741235 7.872433 9.663732 4.830544 6.827992 27 C 2.827725 6.519329 8.600092 4.831874 5.607093 28 C 4.875226 8.733969 10.593260 3.508965 7.927549 29 C 4.212377 7.531728 9.628890 3.510028 6.899303 30 C 5.068370 8.585706 10.581502 2.591095 7.963287 31 C 6.462915 9.718761 11.720793 1.162525 9.281026 32 H 3.327818 4.960439 6.080937 10.933112 2.142563 33 H 2.960819 2.729207 4.163567 9.448687 2.159093 34 H 4.056050 3.300537 3.916810 11.104345 2.193421 35 H 2.787441 5.284392 7.157583 9.302810 2.826531 36 H 4.057026 5.498812 6.957189 11.052072 2.764093 37 H 3.253373 6.381020 7.967710 10.130443 3.498705 38 H 3.781095 1.923717 4.052784 9.710380 1.932044 39 H 5.263828 3.546747 4.945087 11.505352 2.707553 40 H 7.578889 6.048424 5.746322 15.052528 4.727222 41 H 7.568755 5.297089 5.826747 13.970362 4.711690 42 H 6.400994 3.226019 2.151955 12.884570 4.001866 43 H 3.357589 7.319357 8.675439 7.741401 5.824765 44 H 7.099278 2.102362 2.149127 11.899205 4.950428 45 H 4.104645 8.275050 9.908449 5.631970 7.117405 46 H 2.446321 5.786321 7.946964 5.651977 4.828369 47 H 5.842010 9.678515 11.461823 3.490787 8.905508 48 H 4.841938 7.678436 9.835782 3.492842 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068343 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819908 4.485912 17 C 3.567538 3.637308 1.396233 3.625455 4.913840 18 C 3.671717 4.443026 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823460 20 C 4.741486 4.802045 2.440922 4.679927 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571849 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566005 7.039517 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698412 8.332610 6.601807 4.727229 27 C 5.216370 5.823907 7.054957 5.366525 4.118811 28 C 7.357297 7.827963 9.436256 7.675432 5.974247 29 C 6.578295 7.091324 8.324558 6.637836 5.503837 30 C 7.539263 8.004428 9.437793 7.695815 6.303773 31 C 8.913465 9.327064 10.736868 9.001206 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761542 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539685 1.090966 2.741552 36 H 2.170734 4.235521 2.694635 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778566 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940326 40 H 5.146737 5.084341 3.426256 5.615281 6.464020 41 H 5.625598 5.710282 3.426299 5.386964 7.024527 42 H 5.083811 2.871087 3.914097 6.384883 5.612518 43 H 4.945662 5.448417 7.188406 5.796433 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352982 6.869408 8.599119 6.910992 4.857615 46 H 4.562624 5.229517 6.210437 4.602981 3.710319 47 H 8.297151 8.727943 10.419700 8.651785 6.871305 48 H 7.041768 7.527646 8.575414 6.965481 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811945 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736468 4.287119 6.820680 4.493858 4.968095 22 C 6.653922 7.288710 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912114 7.791930 1.469603 9.262377 9.160176 25 C 4.871493 4.318853 7.248291 5.537533 5.044197 26 C 9.122911 9.148625 2.509623 10.487868 10.513871 27 C 8.113221 7.573735 2.480287 9.413067 8.944083 28 C 10.318476 10.142676 3.778293 11.675643 11.520575 29 C 9.433832 8.741764 3.759709 10.716429 10.101453 30 C 10.463313 9.965834 4.270439 11.784956 11.338930 31 C 11.808583 11.183244 5.698989 13.115599 12.546370 32 H 2.737042 3.851308 4.306125 3.966280 4.817540 33 H 4.135217 4.487856 3.620969 5.466217 5.743500 34 H 2.891719 4.126244 4.777549 4.168835 5.120368 35 H 4.553595 3.838178 4.086075 5.572317 4.988961 36 H 3.356477 2.997682 5.341053 4.137350 3.839466 37 H 4.534304 4.626661 4.294584 5.495205 5.570966 38 H 4.016372 2.898825 4.923685 5.070990 4.218225 39 H 3.351364 1.084183 6.602947 3.866715 2.148680 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665856 4.780474 7.093619 4.351197 5.340934 43 H 7.572339 8.327943 2.219235 8.914228 9.580806 44 H 5.757950 4.867452 7.953632 6.318822 5.497745 45 H 9.245026 9.539576 2.743360 10.613051 10.879464 46 H 7.351390 6.614974 2.666938 8.605734 7.973196 47 H 11.249341 11.172312 4.654271 12.615568 12.549181 48 H 9.774625 8.825217 4.627522 11.001994 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816109 2.537485 9.796364 0.000000 25 C 2.088504 7.657095 5.589254 7.943994 0.000000 26 C 8.863085 3.026008 11.097044 1.402629 9.064750 27 C 7.977586 3.773729 9.755364 1.402182 7.751306 28 C 9.901558 4.408749 12.200891 2.424060 9.890185 29 C 9.114542 4.955437 10.989116 2.424701 8.696932 30 C 10.019992 5.215676 12.157196 2.801043 9.726781 31 C 11.246996 6.620588 13.427232 4.229613 10.804086 32 H 4.930569 4.211799 4.837613 5.685544 6.023353 33 H 3.203506 3.816095 6.126254 4.646965 3.869982 34 H 2.644977 4.592454 5.110264 6.042235 4.134002 35 H 6.390868 4.862539 5.727404 4.886714 6.512241 36 H 6.128955 5.779473 4.315674 6.388856 6.559180 37 H 6.991042 4.636391 5.931112 5.351702 7.578698 38 H 3.677386 5.656733 5.119684 5.614994 3.141403 39 H 4.677418 7.270702 3.372761 7.413552 4.267014 40 H 5.003097 8.507874 2.161972 9.978247 6.284228 41 H 5.755399 9.427338 2.144303 9.832587 5.512390 42 H 1.081213 6.934029 5.131893 8.204534 3.148262 43 H 7.602784 1.080661 9.815392 2.947048 8.461784 44 H 3.134150 8.477139 6.176377 8.508770 1.081417 45 H 9.016688 2.729469 11.340680 2.164275 9.445114 46 H 7.369806 4.037322 8.850006 2.145964 7.037010 47 H 10.756304 5.069346 13.191310 3.407429 10.805233 48 H 9.440300 5.897361 11.142502 3.408302 8.796351 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516130 8.388234 33 H 5.724772 4.959249 6.827014 6.196993 7.035157 34 H 7.067303 6.504701 8.287852 7.812305 8.621911 35 H 6.224121 4.673027 7.163227 5.859145 7.011342 36 H 7.682951 6.353539 8.740549 7.592822 8.705894 37 H 6.511185 5.540302 7.606901 6.790546 7.733303 38 H 6.937316 5.272638 7.792685 6.348979 7.540689 39 H 8.799833 7.016074 9.685935 8.091626 9.375334 40 H 11.144928 10.237295 12.381633 11.568080 12.580707 41 H 11.211654 9.485819 12.145381 10.565196 11.855802 42 H 9.183157 8.526890 10.302058 9.719812 10.551062 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628710 8.166195 10.342568 8.990605 10.053518 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352671 3.259399 0.000000 34 H 9.983738 2.602144 1.779798 0.000000 35 H 8.252682 3.058808 4.254775 4.738210 0.000000 36 H 9.984337 2.498500 4.713487 4.524659 1.776397 37 H 9.041603 2.475765 4.854601 4.871502 1.774394 38 H 8.708383 4.031755 2.590985 3.460236 3.479938 39 H 10.524008 4.309883 4.524474 4.584989 3.530554 40 H 13.938093 4.492688 6.144221 4.648777 6.444183 41 H 13.000181 5.796715 6.597035 6.121139 5.549532 42 H 11.824357 4.890377 3.588091 2.544640 6.823652 43 H 6.630901 5.145047 4.654727 5.372551 5.919679 44 H 11.034052 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837136 5.914389 7.076240 6.693327 46 H 4.596624 5.569432 4.485397 6.007400 3.808847 47 H 2.673788 8.950449 7.708678 9.122349 8.184989 48 H 2.674430 8.045501 6.697136 8.343837 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813904 0.000000 39 H 3.150833 4.694774 2.413517 0.000000 40 H 4.942840 6.142392 6.049012 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392815 7.164344 4.507441 5.345857 4.639833 43 H 6.815961 5.598578 6.650136 8.331174 9.347683 44 H 7.242558 8.325091 3.665314 4.650117 7.100206 45 H 7.997217 6.729795 7.455346 9.302931 11.181120 46 H 5.517896 4.921047 4.374401 6.001126 9.482336 47 H 9.728422 8.524061 8.818586 10.742198 13.283611 48 H 7.835702 7.199002 6.444913 8.069131 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597211 0.000000 44 H 5.775709 4.165362 9.283982 0.000000 45 H 11.649128 9.214131 2.256010 10.091613 0.000000 46 H 8.468141 7.982805 4.790293 7.426871 4.295988 47 H 13.195830 11.109511 4.703401 11.264639 2.453586 48 H 10.510190 10.134651 6.341529 8.971582 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334422325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2527 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000649 -0.000002719 -0.000001901 2 9 0.000000412 -0.000001997 -0.000000346 3 9 -0.000000273 0.000001271 0.000000388 4 8 -0.000000270 0.000001272 0.000000551 5 7 0.000000064 -0.000000890 0.000002763 6 7 0.000000187 -0.000000169 -0.000001398 7 7 -0.000000150 0.000000337 0.000003344 8 7 0.000000097 -0.000000954 0.000004799 9 7 -0.000000364 0.000002065 -0.000000723 10 6 -0.000000048 0.000000057 0.000000200 11 6 0.000000085 -0.000000315 -0.000001435 12 6 0.000000177 -0.000001172 0.000001233 13 6 -0.000000092 0.000000361 0.000000339 14 6 -0.000000115 0.000000933 -0.000002421 15 6 0.000000144 -0.000000990 -0.000001388 16 6 0.000000050 -0.000000652 -0.000000100 17 6 -0.000000318 0.000001750 0.000000595 18 6 0.000000303 -0.000001070 -0.000001381 19 6 0.000000155 -0.000000373 0.000000020 20 6 -0.000000492 0.000002058 0.000000588 21 6 0.000000174 -0.000001551 0.000003551 22 6 0.000000528 -0.000002478 -0.000001854 23 6 -0.000000182 0.000000969 0.000000444 24 6 0.000000095 -0.000000427 -0.000001346 25 6 -0.000000272 0.000000296 0.000004684 26 6 0.000000256 -0.000001193 -0.000001596 27 6 -0.000000179 0.000001005 -0.000000897 28 6 0.000000150 -0.000000553 -0.000001449 29 6 -0.000000307 0.000001653 -0.000000748 30 6 -0.000000092 0.000000891 -0.000001047 31 6 -0.000000286 0.000001523 -0.000000847 32 1 0.000000290 -0.000001176 -0.000001730 33 1 0.000000236 -0.000001279 0.000001273 34 1 0.000000402 -0.000002167 0.000000909 35 1 -0.000000277 0.000001791 -0.000002125 36 1 -0.000000198 0.000001373 -0.000002389 37 1 -0.000000006 0.000000615 -0.000003535 38 1 -0.000000326 0.000001365 0.000001652 39 1 -0.000000515 0.000002584 0.000000727 40 1 0.000000260 -0.000001225 -0.000000209 41 1 -0.000000643 0.000003138 0.000000848 42 1 0.000000417 -0.000002593 0.000003247 43 1 0.000000698 -0.000003338 -0.000002017 44 1 -0.000000379 0.000001056 0.000005469 45 1 0.000000509 -0.000002278 -0.000001972 46 1 -0.000000301 0.000001597 -0.000000702 47 1 0.000000283 -0.000001151 -0.000001657 48 1 -0.000000536 0.000002749 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000021 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= 4.55D-13 DEPred=-5.92D-12 R=-7.68D-02 Trust test=-7.68D-02 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.97406188D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98775 D11 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.221496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704295 2.570917 2 9 0 -3.564818 -1.109978 1.739313 3 9 0 -6.999554 -1.094721 -1.432808 4 8 0 -0.861948 0.278060 -1.256856 5 7 0 -2.124829 2.034348 0.723232 6 7 0 1.547882 -1.024380 0.235680 7 7 0 -1.821421 2.733844 -0.390127 8 7 0 -3.503552 3.733394 0.726721 9 7 0 8.642970 0.946365 -1.673439 10 6 0 -1.552119 -0.212995 -0.137304 11 6 0 -0.886021 -1.565480 0.263591 12 6 0 -1.425654 0.802113 1.021568 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803086 -2.517111 -0.931033 15 6 0 0.477277 -1.386082 0.874175 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505741 -0.250987 -1.770247 18 6 0 2.648434 -0.970091 1.060239 19 6 0 -5.297761 -1.109803 0.177565 20 6 0 -4.837589 -0.460824 -2.112652 21 6 0 -3.129634 2.640727 1.372358 22 6 0 2.400714 -1.306955 2.367874 23 6 0 -5.712833 -0.887138 -1.126571 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678047 3.740844 -0.344517 26 6 0 5.121884 -0.592226 1.253820 27 6 0 4.010137 -0.145516 -0.841777 28 6 0 6.330828 -0.203696 0.702313 29 6 0 5.214311 0.244660 -1.404730 30 6 0 6.383947 0.218555 -0.633785 31 6 0 7.629336 0.619730 -1.207262 32 1 0 -1.530004 -2.010456 1.028553 33 1 0 -0.367216 1.031179 1.170258 34 1 0 -1.840317 0.404091 1.947700 35 1 0 -0.145410 -2.104237 -1.697325 36 1 0 -1.793421 -2.677835 -1.364714 37 1 0 -0.405324 -3.484085 -0.612458 38 1 0 -1.056709 1.232901 -1.319144 39 1 0 -2.797722 0.074427 -2.524081 40 1 0 -5.986096 -1.444425 0.944391 41 1 0 -5.196006 -0.299723 -3.123035 42 1 0 -3.543972 2.261828 2.296361 43 1 0 3.083539 -1.339316 3.204851 44 1 0 -2.698148 4.503505 -1.110941 45 1 0 5.101922 -0.923697 2.286729 46 1 0 3.099318 -0.127561 -1.429621 47 1 0 7.236905 -0.227430 1.298224 48 1 0 5.255671 0.571069 -2.438490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064540 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922101 4.727464 6.523661 2.775370 1.349415 8 N 7.145114 4.948470 6.340054 4.780374 2.188069 9 N 9.346511 12.841554 15.776961 9.537486 11.084821 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662122 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135045 2.417317 2.906057 14 C 3.915726 4.091202 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223597 1.350839 3.588784 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251817 9.965665 4.387436 5.650157 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133287 4.650503 21 C 5.946310 3.793657 6.066202 4.199686 1.341154 22 C 1.711045 6.001788 10.141758 5.127953 5.860861 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183636 6.606408 25 C 7.063505 5.353428 6.575902 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547300 7.726271 27 C 4.971126 8.060531 11.066327 4.908046 6.696183 28 C 6.074675 9.991023 13.529662 7.470372 8.746852 29 C 6.288426 9.423012 12.287116 6.078150 7.848197 30 C 6.761767 10.313802 13.471496 7.272877 8.805559 31 C 8.186358 11.703986 14.730738 8.498300 10.043490 32 H 2.768739 2.335917 6.067359 3.302529 4.099692 33 H 3.269606 3.890121 7.435274 2.588982 2.072531 34 H 3.396705 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948878 6.933137 2.526417 5.187011 36 H 4.785420 3.902693 5.441939 3.101063 5.164689 37 H 3.825402 4.598871 7.061580 3.844151 5.932442 38 H 5.198060 4.597157 6.383428 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933467 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417574 6.092140 4.873801 2.130833 43 H 2.446576 6.811832 11.101193 6.171678 6.683348 44 H 7.998427 6.355019 7.067236 4.609480 3.128838 45 H 4.431603 8.686008 12.661355 7.040523 7.963698 46 H 4.900507 7.444326 10.145078 3.985725 6.049821 47 H 6.774614 10.846689 14.521965 8.507371 9.648229 48 H 7.112147 9.903585 12.408738 6.237578 8.161462 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956617 2.253001 0.000000 9 N 7.607158 10.693244 12.691190 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424061 1.545775 13 C 4.665947 3.410361 4.382625 11.816237 1.533408 14 C 3.019358 5.376069 7.007816 10.088351 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650957 12.916637 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983502 7.751189 6.861505 4.433052 19 C 6.846423 5.213524 5.193969 14.212601 3.864355 20 C 6.826896 4.719138 5.237667 13.560920 3.841580 21 C 6.050141 2.196917 1.323096 12.277702 3.593239 22 C 2.313746 6.462279 7.934662 7.770162 4.805991 23 C 7.388677 5.366279 5.446552 14.482744 4.329510 24 C 2.452232 6.701658 8.602775 5.392137 5.542894 25 C 6.395504 1.322853 1.352428 11.736294 4.116249 26 C 3.741237 7.872407 9.663693 4.830544 6.827983 27 C 2.827723 6.519338 8.600096 4.831874 5.607096 28 C 4.875227 8.733942 10.593220 3.508965 7.927540 29 C 4.212376 7.531732 9.628888 3.510028 6.899304 30 C 5.068370 8.585692 10.581479 2.591095 7.963282 31 C 6.462915 9.718745 11.720767 1.162525 9.281022 32 H 3.327818 4.960439 6.080938 10.933113 2.142562 33 H 2.960804 2.729208 4.163567 9.448664 2.159093 34 H 4.056036 3.300537 3.916810 11.104324 2.193421 35 H 2.787443 5.284393 7.157587 9.302815 2.826534 36 H 4.057029 5.498807 6.957191 11.052077 2.764091 37 H 3.253383 6.381019 7.967711 10.130459 3.498705 38 H 3.781096 1.923717 4.052785 9.710376 1.932044 39 H 5.263833 3.546748 4.945093 11.505360 2.707553 40 H 7.578887 6.048420 5.746322 15.052524 4.727223 41 H 7.568760 5.297088 5.826753 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884538 4.001869 43 H 3.357589 7.319367 8.675442 7.741403 5.824768 44 H 7.099273 2.102362 2.149127 11.899186 4.950427 45 H 4.104648 8.275013 9.908395 5.631970 7.117394 46 H 2.446317 5.786351 7.946991 5.651977 4.828379 47 H 5.842012 9.678478 11.461769 3.490787 8.905497 48 H 4.841936 7.678452 9.835794 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396232 3.625457 4.913842 18 C 3.671717 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166255 6.698385 8.332605 6.601821 4.727231 27 C 5.216369 5.823905 7.054962 5.366521 4.118810 28 C 7.357299 7.827936 9.436250 7.675445 5.974248 29 C 6.578294 7.091319 8.324562 6.637834 5.503837 30 C 7.539264 8.004411 9.437792 7.695822 6.303773 31 C 8.913465 9.327046 10.736867 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625597 5.710283 3.426300 5.386968 7.024529 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352986 6.869374 8.599111 6.911012 4.857618 46 H 4.562620 5.229530 6.210447 4.602966 3.710317 47 H 8.297154 8.727910 10.419692 8.651802 6.871307 48 H 7.041766 7.527648 8.575421 6.965474 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391076 8.146602 2.424464 0.000000 21 C 3.736470 4.287124 6.820667 4.493861 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791934 1.469604 9.262374 9.160181 25 C 4.871491 4.318854 7.248286 5.537531 5.044198 26 C 9.122902 9.148625 2.509623 10.487860 10.513872 27 C 8.113223 7.573744 2.480287 9.413070 8.944093 28 C 10.318467 10.142676 3.778293 11.675636 11.520577 29 C 9.433833 8.741772 3.759709 10.716431 10.101463 30 C 10.463309 9.965839 4.270439 11.784953 11.338936 31 C 11.808578 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620957 5.466216 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553604 3.838187 4.086075 5.572328 4.988973 36 H 3.356486 2.997680 5.341055 4.137360 3.839467 37 H 4.534305 4.626660 4.294592 5.495207 5.570967 38 H 4.016371 2.898823 4.923690 5.070988 4.218224 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665861 4.780481 7.093603 4.351203 5.340943 43 H 7.572333 8.327945 2.219235 8.914221 9.580807 44 H 5.757947 4.867452 7.953629 6.318818 5.497744 45 H 9.245014 9.539573 2.743362 10.613040 10.879462 46 H 7.351397 6.614988 2.666938 8.605741 7.973210 47 H 11.249329 11.172310 4.654271 12.615558 12.549181 48 H 9.774630 8.825229 4.627522 11.002000 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816090 2.537485 9.796365 0.000000 25 C 2.088504 7.657099 5.589253 7.943983 0.000000 26 C 8.863046 3.026007 11.097041 1.402629 9.064718 27 C 7.977586 3.773731 9.755371 1.402182 7.751314 28 C 9.901518 4.408749 12.200889 2.424060 9.890151 29 C 9.114537 4.955439 10.989123 2.424701 8.696935 30 C 10.019967 5.215676 12.157198 2.801043 9.726764 31 C 11.246969 6.620589 13.427235 4.229613 10.804066 32 H 4.930570 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646947 3.869983 34 H 2.644976 4.592447 5.110264 6.042218 4.134002 35 H 6.390872 4.862535 5.727416 4.886717 6.512244 36 H 6.128959 5.779472 4.315681 6.388860 6.559178 37 H 6.991044 4.636391 5.931113 5.351714 7.578699 38 H 3.677387 5.656743 5.119682 5.614996 3.141404 39 H 4.677424 7.270707 3.372761 7.413558 4.267017 40 H 5.003099 8.507866 2.161972 9.978242 6.284225 41 H 5.755406 9.427341 2.144303 9.832594 5.512392 42 H 1.081213 6.934019 5.131901 8.204511 3.148261 43 H 7.602782 1.080661 9.815388 2.947048 8.461792 44 H 3.134150 8.477146 6.176374 8.508762 1.081417 45 H 9.016635 2.729468 11.340674 2.164275 9.445069 46 H 7.369827 4.037324 8.850017 2.145964 7.037042 47 H 10.756251 5.069345 13.191306 3.407429 10.805187 48 H 9.440307 5.897363 11.142512 3.408302 8.796368 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724740 4.959246 6.826982 6.196985 7.035135 34 H 7.067273 6.504695 8.287823 7.812297 8.621891 35 H 6.224132 4.673020 7.163238 5.859141 7.011346 36 H 7.682964 6.353534 8.740560 7.592818 8.705899 37 H 6.511211 5.540300 7.606926 6.790547 7.733317 38 H 6.937308 5.272650 7.792676 6.348987 7.540687 39 H 8.799836 7.016086 9.685938 8.091638 9.375341 40 H 11.144918 10.237296 12.381625 11.568081 12.580703 41 H 11.211658 9.485831 12.145387 10.565209 11.855812 42 H 9.183114 8.526886 10.302014 9.719803 10.551033 43 H 2.918821 4.319600 4.254082 5.319530 5.296677 44 H 9.628680 8.166207 10.342536 8.990611 10.053503 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352649 3.259402 0.000000 34 H 9.983718 2.602146 1.779798 0.000000 35 H 8.252686 3.058808 4.254770 4.738210 0.000000 36 H 9.984342 2.498501 4.713484 4.524661 1.776397 37 H 9.041618 2.475763 4.854600 4.871502 1.774394 38 H 8.708380 4.031755 2.590987 3.460236 3.479939 39 H 10.524016 4.309878 4.524475 4.584990 3.530561 40 H 13.938089 4.492686 6.144220 4.648776 6.444194 41 H 13.000192 5.796711 6.597035 6.121140 5.549544 42 H 11.824326 4.890380 3.588089 2.544640 6.823656 43 H 6.630903 5.145045 4.654732 5.372547 5.919675 44 H 11.034035 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837141 5.914349 7.076202 6.693344 46 H 4.596624 5.569428 4.485410 6.007407 3.808828 47 H 2.673788 8.950452 7.708639 9.122312 8.185003 48 H 2.674431 8.045498 6.697135 8.343835 6.072747 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150825 4.694772 2.413516 0.000000 40 H 4.942852 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276448 4.768306 2.500100 4.298667 42 H 6.392822 7.164347 4.507443 5.345865 4.639838 43 H 6.815959 5.598575 6.650149 8.331180 9.347674 44 H 7.242553 8.325090 3.665314 4.650119 7.100201 45 H 7.997237 6.729831 7.455331 9.302931 11.181107 46 H 5.517881 4.921029 4.374428 6.001143 9.482342 47 H 9.728438 8.524093 8.818571 10.742200 13.283599 48 H 7.835692 7.198995 6.444928 8.069146 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597204 0.000000 44 H 5.775709 4.165362 9.283994 0.000000 45 H 11.649129 9.214073 2.256004 10.091570 0.000000 46 H 8.468157 7.982821 4.790296 7.426906 4.295989 47 H 13.195833 11.109455 4.703399 11.264595 2.453586 48 H 10.510206 10.134654 6.341532 8.971604 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335641750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3394 465. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000604 -0.000002646 -0.000001769 2 9 0.000000414 -0.000002021 -0.000000230 3 9 -0.000000316 0.000001267 0.000000368 4 8 -0.000000337 0.000001340 0.000000646 5 7 0.000000065 -0.000000755 0.000002648 6 7 -0.000000108 -0.000000228 -0.000001187 7 7 -0.000000327 0.000000377 0.000003559 8 7 0.000000062 -0.000000866 0.000004855 9 7 -0.000000502 0.000002000 -0.000000655 10 6 -0.000000050 0.000000095 0.000000203 11 6 0.000000188 -0.000000329 -0.000001426 12 6 0.000000227 -0.000001192 0.000001204 13 6 -0.000000031 0.000000368 0.000000315 14 6 -0.000000134 0.000001046 -0.000002361 15 6 0.000000334 -0.000000965 -0.000001737 16 6 0.000000311 -0.000000591 -0.000000158 17 6 -0.000000399 0.000001759 0.000000529 18 6 0.000000423 -0.000001019 -0.000001536 19 6 -0.000000184 -0.000000415 -0.000000122 20 6 -0.000000350 0.000002078 0.000000604 21 6 0.000000222 -0.000001776 0.000003602 22 6 0.000000481 -0.000002523 -0.000001859 23 6 -0.000000126 0.000000958 0.000000471 24 6 0.000000068 -0.000000430 -0.000001391 25 6 -0.000000043 0.000000220 0.000004383 26 6 0.000000200 -0.000001173 -0.000001683 27 6 -0.000000194 0.000000966 -0.000000719 28 6 0.000000132 -0.000000579 -0.000001455 29 6 -0.000000408 0.000001665 -0.000000795 30 6 -0.000000267 0.000000789 -0.000000865 31 6 0.000000134 0.000001694 -0.000001059 32 1 0.000000266 -0.000001218 -0.000001717 33 1 0.000000203 -0.000001276 0.000001276 34 1 0.000000400 -0.000002165 0.000000931 35 1 -0.000000295 0.000001763 -0.000002121 36 1 -0.000000210 0.000001348 -0.000002406 37 1 0.000000020 0.000000598 -0.000003561 38 1 -0.000000272 0.000001282 0.000001647 39 1 -0.000000575 0.000002573 0.000000768 40 1 0.000000281 -0.000001234 -0.000000158 41 1 -0.000000628 0.000003131 0.000000900 42 1 0.000000381 -0.000002625 0.000003278 43 1 0.000000730 -0.000003338 -0.000001953 44 1 -0.000000418 0.000001119 0.000005471 45 1 0.000000526 -0.000002312 -0.000001946 46 1 -0.000000302 0.000001636 -0.000000708 47 1 0.000000309 -0.000001179 -0.000001677 48 1 -0.000000507 0.000002784 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001493 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 0.000000051 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= 5.78D-11 DEPred=-4.22D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.28934930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.979436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704227 2.570943 2 9 0 -3.564829 -1.109988 1.739310 3 9 0 -6.999537 -1.094753 -1.432843 4 8 0 -0.861944 0.278073 -1.256835 5 7 0 -2.124855 2.034353 0.723236 6 7 0 1.547887 -1.024373 0.235690 7 7 0 -1.821434 2.733854 -0.390117 8 7 0 -3.503591 3.733388 0.726703 9 7 0 8.642983 0.946311 -1.673469 10 6 0 -1.552121 -0.212987 -0.137289 11 6 0 -0.886016 -1.565466 0.263611 12 6 0 -1.425674 0.802124 1.021582 13 6 0 -3.028445 -0.454670 -0.474031 14 6 0 -0.803077 -2.517101 -0.931011 15 6 0 0.477281 -1.386057 0.874192 16 6 0 -3.962273 -0.887636 0.467553 17 6 0 -3.505729 -0.250990 -1.770249 18 6 0 2.648440 -0.970071 1.060247 19 6 0 -5.297759 -1.109825 0.177545 20 6 0 -4.837572 -0.460837 -2.112666 21 6 0 -3.129676 2.640723 1.372346 22 6 0 2.400718 -1.306901 2.367890 23 6 0 -5.712821 -0.887161 -1.126593 24 6 0 3.943323 -0.567489 0.493731 25 6 0 -2.678069 3.740847 -0.344521 26 6 0 5.121906 -0.592298 1.253792 27 6 0 4.010130 -0.145457 -0.841762 28 6 0 6.330851 -0.203782 0.702278 29 6 0 5.214306 0.244705 -1.404721 30 6 0 6.383956 0.218529 -0.633802 31 6 0 7.629348 0.619690 -1.207286 32 1 0 -1.529996 -2.010444 1.028574 33 1 0 -0.367239 1.031199 1.170282 34 1 0 -1.840343 0.404101 1.947711 35 1 0 -0.145412 -2.104220 -1.697310 36 1 0 -1.793412 -2.677842 -1.364684 37 1 0 -0.405296 -3.484068 -0.612436 38 1 0 -1.056704 1.232914 -1.319122 39 1 0 -2.797706 0.074433 -2.524076 40 1 0 -5.986096 -1.444454 0.944366 41 1 0 -5.195981 -0.299737 -3.123051 42 1 0 -3.544028 2.261818 2.296340 43 1 0 3.083543 -1.339237 3.204869 44 1 0 -2.698164 4.503509 -1.110944 45 1 0 5.101954 -0.923823 2.286685 46 1 0 3.099300 -0.127447 -1.429587 47 1 0 7.236939 -0.227574 1.298169 48 1 0 5.255655 0.571160 -2.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433149 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601755 4.267222 6.291716 0.000000 5 N 5.064518 3.604554 6.180818 2.932600 0.000000 6 N 2.560083 5.329923 8.709043 3.119501 4.804430 7 N 5.922072 4.727473 6.523670 2.775370 1.349415 8 N 7.145094 4.948476 6.340050 4.780369 2.188069 9 N 9.346511 12.841577 15.776954 9.537492 11.084871 10 C 3.853948 2.894344 5.668361 1.403876 2.473674 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662102 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915739 4.091192 6.377384 2.814716 5.019897 15 C 1.747558 4.142861 7.830076 3.017305 4.300361 16 C 5.223602 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251834 9.965667 4.387428 5.650176 19 C 6.530198 2.332842 2.342995 4.864172 4.500106 20 C 7.395311 4.108404 2.353318 4.133286 4.650499 21 C 5.946294 3.793660 6.066193 4.199680 1.341154 22 C 1.711045 6.001804 10.141765 5.127937 5.860860 23 C 7.489521 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630080 11.123663 5.183632 6.606439 25 C 7.063478 5.353437 6.575908 4.015150 2.087647 26 C 4.700494 8.715681 12.425774 6.547308 7.726340 27 C 4.971125 8.060537 11.066315 4.908031 6.696181 28 C 6.074675 9.991053 13.529665 7.470382 8.746923 29 C 6.288424 9.423021 12.287103 6.078140 7.848205 30 C 6.761766 10.313823 13.471491 7.272880 8.805602 31 C 8.186358 11.704008 14.730732 8.498305 10.043538 32 H 2.768743 2.335918 6.067367 3.302529 4.099692 33 H 3.269575 3.890123 7.435275 2.588982 2.072530 34 H 3.396694 2.304290 6.347598 3.352948 2.058642 35 H 4.379239 4.948865 6.933109 2.526412 5.187005 36 H 4.785428 3.902673 5.441926 3.101080 5.164692 37 H 3.825422 4.598870 7.061580 3.844149 5.932442 38 H 5.198031 4.597160 6.383434 0.976489 2.440180 39 H 6.457640 4.490856 4.495906 2.322617 3.852150 40 H 6.933478 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192275 2.596473 4.753999 5.447359 42 H 5.850979 3.417571 6.092120 4.873794 2.130833 43 H 2.446577 6.811848 11.101200 6.171658 6.683339 44 H 7.998398 6.355030 7.067247 4.609479 3.128838 45 H 4.431603 8.686047 12.661366 7.040537 7.963790 46 H 4.900506 7.444321 10.145058 3.985692 6.049778 47 H 6.774614 10.846726 14.521973 8.507387 9.648319 48 H 7.112146 9.903586 12.408718 6.237561 8.161448 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.956639 2.253000 0.000000 9 N 7.607159 10.693284 12.691252 0.000000 10 C 3.226068 2.969902 4.486490 10.375161 0.000000 11 C 2.493481 4.448204 5.928238 10.043063 1.560005 12 C 3.577119 2.425098 3.605136 10.424103 1.545775 13 C 4.665949 3.410367 4.382620 11.816244 1.533407 14 C 3.019347 5.376071 7.007810 10.088335 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516732 4.293481 4.650958 12.916649 2.574843 17 C 5.491899 3.694713 4.702132 12.207952 2.546485 18 C 1.376248 5.983509 7.751210 6.861506 4.433056 19 C 6.846427 5.213534 5.193970 14.212608 3.864356 20 C 6.826891 4.719143 5.237656 13.560911 3.841579 21 C 6.050167 2.196917 1.323096 12.277765 3.593235 22 C 2.313746 6.462265 7.934663 7.770161 4.805987 23 C 7.388676 5.366287 5.446547 14.482741 4.329510 24 C 2.452231 6.701677 8.602811 5.392138 5.542902 25 C 6.395520 1.322852 1.352429 11.736343 4.116249 26 C 3.741233 7.872464 9.663776 4.830545 6.828002 27 C 2.827726 6.519322 8.600089 4.831875 5.607092 28 C 4.875225 8.734001 10.593307 3.508966 7.927560 29 C 4.212378 7.531727 9.628894 3.510029 6.899304 30 C 5.068371 8.585724 10.581531 2.591096 7.963294 31 C 6.462916 9.718782 11.720826 1.162525 9.281035 32 H 3.327817 4.960442 6.080938 10.933112 2.142564 33 H 2.960836 2.729205 4.163567 9.448716 2.159094 34 H 4.056065 3.300537 3.916811 11.104371 2.193421 35 H 2.787439 5.284388 7.157574 9.302805 2.826527 36 H 4.057023 5.498819 6.957189 11.052066 2.764096 37 H 3.253358 6.381020 7.967709 10.130420 3.498706 38 H 3.781095 1.923716 4.052780 9.710388 1.932044 39 H 5.263827 3.546747 4.945078 11.505350 2.707554 40 H 7.578892 6.048430 5.746325 15.052534 4.727222 41 H 7.568752 5.297091 5.826739 13.970356 4.711689 42 H 6.401010 3.226019 2.151956 12.884610 4.001863 43 H 3.357589 7.319343 8.675434 7.741401 5.824761 44 H 7.099286 2.102362 2.149127 11.899231 4.950429 45 H 4.104641 8.275093 9.908509 5.631972 7.117419 46 H 2.446325 5.786291 7.946937 5.651978 4.828361 47 H 5.842008 9.678558 11.461884 3.490787 8.905523 48 H 4.841940 7.678422 9.835770 3.492843 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869793 2.485424 0.000000 16 C 3.156644 3.097834 1.395018 3.819903 4.485914 17 C 3.567538 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443036 5.903107 4.274503 2.218466 19 C 4.436045 4.400113 2.450218 4.838542 5.823462 20 C 4.741486 4.802044 2.440922 4.679923 6.166443 21 C 4.894418 2.531227 3.605664 6.109146 5.428928 22 C 3.911198 4.571849 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176924 6.524523 24 C 4.936743 5.566021 7.039519 5.325334 3.581654 25 C 5.633670 3.474309 4.212113 6.559075 6.142201 26 C 6.166250 6.698442 8.332618 6.601791 4.727228 27 C 5.216371 5.823909 7.054954 5.366528 4.118811 28 C 7.357295 7.827993 9.436263 7.675416 5.974246 29 C 6.578296 7.091331 8.324556 6.637836 5.503838 30 C 7.539263 8.004448 9.437797 7.695807 6.303773 31 C 8.913465 9.327086 10.736873 9.001198 7.714119 32 H 1.094479 2.814511 2.631274 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146784 2.577598 34 H 2.761545 1.089995 2.830885 4.230412 3.119053 35 H 2.164246 4.180703 3.539675 1.090966 2.741555 36 H 2.170735 4.235523 2.694635 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778567 3.744696 39 H 3.756997 3.870879 2.129760 3.637643 4.940324 40 H 5.146736 5.084341 3.426255 5.615274 6.464022 41 H 5.625598 5.710280 3.426299 5.386961 7.024525 42 H 5.083810 2.871087 3.914089 6.384879 5.612524 43 H 4.945662 5.448412 7.188404 5.796437 3.496691 44 H 6.481183 4.457258 5.009819 7.274111 6.979341 45 H 6.352977 6.869447 8.599130 6.910969 4.857612 46 H 4.562627 5.229504 6.210428 4.602995 3.710321 47 H 8.297148 8.727980 10.419711 8.651765 6.871304 48 H 7.041770 7.527645 8.575409 6.965487 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637742 6.811944 0.000000 19 C 1.384556 2.782601 7.996298 0.000000 20 C 2.757868 1.391075 8.146598 2.424464 0.000000 21 C 3.736467 4.287110 6.820694 4.493856 4.968086 22 C 6.653926 7.288708 1.372862 8.006436 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912119 7.791928 1.469603 9.262381 9.160174 25 C 4.871498 4.318852 7.248297 5.537539 5.044198 26 C 9.122922 9.148628 2.509622 10.487877 10.513872 27 C 8.113221 7.573729 2.480287 9.413065 8.944076 28 C 10.318487 10.142679 3.778292 11.675652 11.520575 29 C 9.433833 8.741758 3.759709 10.716428 10.101446 30 C 10.463319 9.965833 4.270439 11.784960 11.338927 31 C 11.808590 11.183244 5.698989 13.115604 12.546367 32 H 2.737045 3.851312 4.306125 3.966284 4.817544 33 H 4.135218 4.487855 3.620982 5.466218 5.743500 34 H 2.891719 4.126243 4.777564 4.168835 5.120367 35 H 4.553585 3.838165 4.086077 5.572305 4.988947 36 H 3.356469 2.997686 5.341051 4.137341 3.839465 37 H 4.534305 4.626662 4.294573 5.495206 5.570968 38 H 4.016375 2.898829 4.923681 5.070994 4.218230 39 H 3.351364 1.084183 6.602944 3.866716 2.148679 40 H 2.152500 3.865968 8.648335 1.083420 3.410580 41 H 3.841887 2.165503 8.915395 3.400079 1.084108 42 H 3.665849 4.780462 7.093638 4.351189 5.340921 43 H 7.572342 8.327940 2.219235 8.914233 9.580805 44 H 5.757957 4.867454 7.953635 6.318830 5.497749 45 H 9.245040 9.539582 2.743359 10.613063 10.879467 46 H 7.351384 6.614962 2.666938 8.605727 7.973185 47 H 11.249354 11.172317 4.654270 12.615579 12.549184 48 H 9.774622 8.825208 4.627522 11.001990 10.151078 21 22 23 24 25 21 C 0.000000 22 C 6.867322 0.000000 23 C 5.036198 8.844044 0.000000 24 C 7.816131 2.537485 9.796364 0.000000 25 C 2.088505 7.657089 5.589258 7.944008 0.000000 26 C 8.863131 3.026009 11.097048 1.402628 9.064787 27 C 7.977588 3.773727 9.755359 1.402182 7.751298 28 C 9.901605 4.408750 12.200894 2.424060 9.890224 29 C 9.114551 4.955436 10.989112 2.424701 8.696931 30 C 10.020022 5.215675 12.157196 2.801044 9.726803 31 C 11.247029 6.620589 13.427233 4.229613 10.804112 32 H 4.930569 4.211800 4.837617 5.685543 6.023355 33 H 3.203507 3.816093 6.126254 4.646985 3.869981 34 H 2.644977 4.592459 5.110263 6.042254 4.134003 35 H 6.390861 4.862545 5.727390 4.886712 6.512234 36 H 6.128953 5.779474 4.315668 6.388851 6.559185 37 H 6.991042 4.636390 5.931113 5.351684 7.578698 38 H 3.677382 5.656720 5.119688 5.614994 3.141401 39 H 4.677409 7.270697 3.372761 7.413548 4.267009 40 H 5.003096 8.507879 2.161973 9.978251 6.284235 41 H 5.755390 9.427336 2.144303 9.832583 5.512388 42 H 1.081213 6.934038 5.131881 8.204560 3.148263 43 H 7.602783 1.080661 9.815394 2.947047 8.461772 44 H 3.134151 8.477131 6.176384 8.508781 1.081417 45 H 9.016748 2.729472 11.340686 2.164274 9.445165 46 H 7.369785 4.037320 8.849997 2.145964 7.036978 47 H 10.756363 5.069347 13.191316 3.407429 10.805285 48 H 9.440295 5.897359 11.142494 3.408302 8.796335 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805120 6.137535 8.072386 7.516131 8.388233 33 H 5.724808 4.959254 6.827051 6.197004 7.035182 34 H 7.067336 6.504707 8.287885 7.812315 8.621934 35 H 6.224110 4.673034 7.163217 5.859149 7.011338 36 H 7.682937 6.353544 8.740536 7.592825 8.705889 37 H 6.511152 5.540298 7.606868 6.790537 7.733281 38 H 6.937327 5.272627 7.792697 6.348972 7.540694 39 H 8.799834 7.016066 9.685935 8.091618 9.375331 40 H 11.144937 10.237294 12.381643 11.568080 12.580712 41 H 11.211652 9.485809 12.145378 10.565186 11.855796 42 H 9.183207 8.526896 10.302109 9.719825 10.551096 43 H 2.918825 4.319594 4.254085 5.319525 5.296674 44 H 9.628744 8.166184 10.342605 8.990600 10.053538 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352698 3.259399 0.000000 34 H 9.983763 2.602145 1.779798 0.000000 35 H 8.252678 3.058808 4.254779 4.738211 0.000000 36 H 9.984332 2.498497 4.713492 4.524658 1.776397 37 H 9.041580 2.475768 4.854602 4.871506 1.774393 38 H 8.708389 4.031755 2.590981 3.460234 3.479934 39 H 10.524006 4.309887 4.524473 4.584987 3.530544 40 H 13.938099 4.492690 6.144221 4.648777 6.444171 41 H 13.000175 5.796719 6.597033 6.121138 5.549518 42 H 11.824394 4.890377 3.588094 2.544641 6.823644 43 H 6.630901 5.145048 4.654719 5.372553 5.919688 44 H 11.034076 6.955123 4.763836 5.186171 7.107915 45 H 4.580173 6.837130 5.914435 7.076282 6.693310 46 H 4.596625 5.569436 4.485384 6.007392 3.808866 47 H 2.673789 8.950445 7.708722 9.122389 8.184974 48 H 2.674431 8.045503 6.697137 8.343839 6.072767 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979802 4.813902 0.000000 39 H 3.150843 4.694776 2.413521 0.000000 40 H 4.942829 6.142392 6.049015 4.950044 0.000000 41 H 4.508294 6.276449 4.768311 2.500099 4.298667 42 H 6.392808 7.164343 4.507437 5.345846 4.639826 43 H 6.815964 5.598581 6.650120 8.331169 9.347689 44 H 7.242566 8.325091 3.665313 4.650115 7.100215 45 H 7.997196 6.729752 7.455362 9.302933 11.181133 46 H 5.517913 4.921060 4.374375 6.001112 9.482330 47 H 9.728404 8.524020 8.818603 10.742201 13.283623 48 H 7.835711 7.199002 6.444900 8.069120 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217742 0.000000 43 H 10.472519 7.597217 0.000000 44 H 5.775711 4.165363 9.283967 0.000000 45 H 11.649128 9.214196 2.256018 10.091662 0.000000 46 H 8.468128 7.982789 4.790289 7.426834 4.295988 47 H 13.195829 11.109576 4.703404 11.264690 2.453587 48 H 10.510177 10.134651 6.341525 8.971562 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332581793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2255 2126. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000549 -0.000002985 -0.000002124 2 9 0.000000387 -0.000001958 -0.000000566 3 9 -0.000000146 0.000001265 0.000000466 4 8 -0.000000092 0.000001199 0.000000402 5 7 0.000000129 -0.000001093 0.000002782 6 7 0.000000441 -0.000000244 -0.000001582 7 7 0.000000171 0.000000215 0.000003046 8 7 -0.000000112 -0.000001031 0.000004727 9 7 -0.000000237 0.000002156 -0.000000799 10 6 0.000000054 0.000000037 0.000000157 11 6 -0.000000032 -0.000000373 -0.000001274 12 6 0.000000107 -0.000001071 0.000001353 13 6 -0.000000189 0.000000425 0.000000009 14 6 -0.000000042 0.000000718 -0.000002579 15 6 0.000000123 -0.000000819 -0.000000976 16 6 -0.000000214 -0.000000805 0.000000370 17 6 -0.000000330 0.000001719 0.000000583 18 6 -0.000000171 -0.000001179 -0.000001530 19 6 0.000000611 -0.000000366 0.000000403 20 6 -0.000000537 0.000002054 0.000000673 21 6 0.000000167 -0.000001190 0.000003526 22 6 0.000000687 -0.000002314 -0.000001661 23 6 -0.000000401 0.000001074 -0.000000060 24 6 0.000000281 -0.000000371 -0.000001208 25 6 -0.000000495 0.000000299 0.000005252 26 6 0.000000446 -0.000001219 -0.000001476 27 6 -0.000000154 0.000001113 -0.000001316 28 6 0.000000155 -0.000000592 -0.000001238 29 6 -0.000000268 0.000001630 -0.000000718 30 6 -0.000000022 0.000001006 -0.000001289 31 6 -0.000000721 0.000001296 -0.000000592 32 1 0.000000322 -0.000001069 -0.000001745 33 1 0.000000235 -0.000001314 0.000001257 34 1 0.000000375 -0.000002168 0.000000890 35 1 -0.000000265 0.000001827 -0.000002115 36 1 -0.000000157 0.000001434 -0.000002338 37 1 -0.000000080 0.000000674 -0.000003491 38 1 -0.000000424 0.000001496 0.000001571 39 1 -0.000000462 0.000002574 0.000000780 40 1 0.000000162 -0.000001246 -0.000000228 41 1 -0.000000680 0.000003130 0.000000820 42 1 0.000000455 -0.000002518 0.000003198 43 1 0.000000721 -0.000003330 -0.000002025 44 1 -0.000000317 0.000000973 0.000005457 45 1 0.000000506 -0.000002246 -0.000002039 46 1 -0.000000255 0.000001575 -0.000000653 47 1 0.000000281 -0.000001135 -0.000001667 48 1 -0.000000561 0.000002744 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000095 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= -1.82D-12 DEPred=-1.98D-11 R= 9.19D-02 Trust test= 9.19D-02 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.01630561D-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: 0.39946 0.60054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 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-0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 -0.00001 0.00000 -0.00000 0.01131 D103 0.00404 0.00000 -0.00000 0.00000 -0.00000 0.00404 D104 -3.13078 -0.00000 -0.00001 0.00000 -0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.904497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704274 2.570926 2 9 0 -3.564822 -1.109978 1.739313 3 9 0 -6.999549 -1.094732 -1.432818 4 8 0 -0.861946 0.278062 -1.256850 5 7 0 -2.124836 2.034350 0.723230 6 7 0 1.547883 -1.024378 0.235684 7 7 0 -1.821424 2.733846 -0.390128 8 7 0 -3.503562 3.733393 0.726711 9 7 0 8.642973 0.946353 -1.673447 10 6 0 -1.552119 -0.212994 -0.137300 11 6 0 -0.886020 -1.565476 0.263599 12 6 0 -1.425659 0.802117 1.021571 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803084 -2.517110 -0.931024 15 6 0 0.477278 -1.386074 0.874182 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505737 -0.250991 -1.770248 18 6 0 2.648436 -0.970085 1.060242 19 6 0 -5.297761 -1.109808 0.177560 20 6 0 -4.837583 -0.460830 -2.112656 21 6 0 -3.129645 2.640728 1.372351 22 6 0 2.400716 -1.306938 2.367879 23 6 0 -5.712829 -0.887146 -1.126577 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678053 3.740844 -0.344523 26 6 0 5.121892 -0.592260 1.253808 27 6 0 4.010132 -0.145486 -0.841769 28 6 0 6.330837 -0.203732 0.702299 29 6 0 5.214306 0.244687 -1.404723 30 6 0 6.383948 0.218549 -0.633790 31 6 0 7.629339 0.619721 -1.207268 32 1 0 -1.530002 -2.010451 1.028561 33 1 0 -0.367222 1.031186 1.170263 34 1 0 -1.840324 0.404096 1.947703 35 1 0 -0.145411 -2.104235 -1.697318 36 1 0 -1.793419 -2.677839 -1.364702 37 1 0 -0.405317 -3.484082 -0.612447 38 1 0 -1.056707 1.232902 -1.319139 39 1 0 -2.797717 0.074425 -2.524080 40 1 0 -5.986096 -1.444431 0.944385 41 1 0 -5.195998 -0.299731 -3.123040 42 1 0 -3.543988 2.261829 2.296352 43 1 0 3.083541 -1.339291 3.204857 44 1 0 -2.698151 4.503505 -1.110948 45 1 0 5.101935 -0.923758 2.286709 46 1 0 3.099308 -0.127505 -1.429604 47 1 0 7.236918 -0.227493 1.298201 48 1 0 5.255661 0.571120 -2.438476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804413 7 N 5.922094 4.727466 6.523663 2.775370 1.349415 8 N 7.145110 4.948471 6.340054 4.780373 2.188069 9 N 9.346511 12.841560 15.776958 9.537486 11.084832 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142855 7.830074 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650162 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127948 5.860861 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183634 6.606416 25 C 7.063498 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715661 12.425770 6.547304 7.726297 27 C 4.971126 8.060531 11.066322 4.908037 6.696173 28 C 6.074674 9.991033 13.529663 7.470376 8.746877 29 C 6.288425 9.423013 12.287111 6.078143 7.848190 30 C 6.761767 10.313808 13.471494 7.272877 8.805569 31 C 8.186358 11.703992 14.730735 8.498300 10.043502 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269598 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933128 2.526415 5.187009 36 H 4.785422 3.902687 5.441935 3.101068 5.164690 37 H 3.825407 4.598871 7.061579 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417573 6.092135 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171672 6.683346 44 H 7.998420 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686023 12.661359 7.040530 7.963736 46 H 4.900507 7.444321 10.145070 3.985707 6.049793 47 H 6.774614 10.846702 14.521968 8.507378 9.648263 48 H 7.112147 9.903582 12.408730 6.237567 8.161444 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956622 2.253001 0.000000 9 N 7.607158 10.693252 12.691204 0.000000 10 C 3.226062 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577101 2.425098 3.605136 10.424071 1.545775 13 C 4.665947 3.410363 4.382624 11.816238 1.533407 14 C 3.019355 5.376069 7.007814 10.088348 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650957 12.916640 2.574844 17 C 5.491900 3.694711 4.702140 12.207954 2.546485 18 C 1.376248 5.983504 7.751195 6.861506 4.433053 19 C 6.846424 5.213527 5.193970 14.212603 3.864356 20 C 6.826894 4.719140 5.237664 13.560917 3.841579 21 C 6.050148 2.196917 1.323096 12.277717 3.593238 22 C 2.313746 6.462275 7.934663 7.770161 4.805990 23 C 7.388676 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701662 8.602784 5.392137 5.542896 25 C 6.395508 1.322853 1.352428 11.736304 4.116249 26 C 3.741235 7.872429 9.663724 4.830544 6.827990 27 C 2.827724 6.519323 8.600083 4.831875 5.607091 28 C 4.875226 8.733963 10.593250 3.508965 7.927547 29 C 4.212377 7.531721 9.628879 3.510028 6.899301 30 C 5.068371 8.585699 10.581491 2.591095 7.963285 31 C 6.462915 9.718753 11.720781 1.162525 9.281024 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960812 2.729207 4.163567 9.448677 2.159093 34 H 4.056044 3.300537 3.916810 11.104336 2.193421 35 H 2.787442 5.284392 7.157584 9.302813 2.826532 36 H 4.057027 5.498810 6.957190 11.052075 2.764092 37 H 3.253377 6.381020 7.967711 10.130450 3.498705 38 H 3.781095 1.923717 4.052784 9.710377 1.932044 39 H 5.263830 3.546748 4.945089 11.505356 2.707553 40 H 7.578888 6.048423 5.746323 15.052526 4.727222 41 H 7.568757 5.297089 5.826750 13.970367 4.711690 42 H 6.400989 3.226019 2.151955 12.884556 4.001867 43 H 3.357589 7.319361 8.675440 7.741402 5.824766 44 H 7.099276 2.102362 2.149127 11.899194 4.950428 45 H 4.104645 8.275048 9.908442 5.631971 7.117404 46 H 2.446320 5.786315 7.946956 5.651978 4.828367 47 H 5.842010 9.678510 11.461812 3.490787 8.905507 48 H 4.841938 7.678427 9.835770 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524522 24 C 4.936744 5.565999 7.039516 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698406 8.332610 6.601809 4.727229 27 C 5.216370 5.823900 7.054957 5.366528 4.118811 28 C 7.357297 7.827956 9.436255 7.675434 5.974247 29 C 6.578295 7.091316 8.324558 6.637839 5.503837 30 C 7.539263 8.004420 9.437792 7.695818 6.303773 31 C 8.913465 9.327056 10.736868 9.001210 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274111 6.979343 45 H 6.352982 6.869403 8.599119 6.910993 4.857615 46 H 4.562623 5.229510 6.210437 4.602983 3.710319 47 H 8.297152 8.727936 10.419699 8.651787 6.871306 48 H 7.041768 7.527637 8.575414 6.965484 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820675 4.493859 4.968097 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791931 1.469603 9.262376 9.160178 25 C 4.871493 4.318854 7.248289 5.537533 5.044199 26 C 9.122909 9.148626 2.509623 10.487866 10.513872 27 C 8.113220 7.573737 2.480287 9.413066 8.944086 28 C 10.318474 10.142677 3.778293 11.675642 11.520576 29 C 9.433831 8.741766 3.759709 10.716428 10.101456 30 C 10.463311 9.965836 4.270439 11.784955 11.338932 31 C 11.808581 11.183246 5.698989 13.115598 12.546372 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743501 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553599 3.838180 4.086075 5.572321 4.988965 36 H 3.356481 2.997682 5.341053 4.137354 3.839466 37 H 4.534305 4.626661 4.294586 5.495206 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665858 4.780476 7.093613 4.351199 5.340938 43 H 7.572336 8.327944 2.219235 8.914225 9.580806 44 H 5.757950 4.867453 7.953631 6.318822 5.497746 45 H 9.245024 9.539577 2.743360 10.613049 10.879464 46 H 7.351389 6.614976 2.666938 8.605734 7.973199 47 H 11.249338 11.172313 4.654271 12.615566 12.549183 48 H 9.774624 8.825219 4.627522 11.001994 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816101 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589255 7.943989 0.000000 26 C 8.863077 3.026007 11.097044 1.402629 9.064744 27 C 7.977577 3.773729 9.755365 1.402182 7.751299 28 C 9.901548 4.408749 12.200891 2.424060 9.890177 29 C 9.114531 4.955437 10.989118 2.424701 8.696923 30 C 10.019981 5.215676 12.157197 2.801043 9.726772 31 C 11.246984 6.620589 13.427234 4.229613 10.804076 32 H 4.930570 4.211799 4.837611 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646958 3.869982 34 H 2.644977 4.592451 5.110264 6.042228 4.134003 35 H 6.390869 4.862538 5.727408 4.886715 6.512241 36 H 6.128957 5.779472 4.315676 6.388857 6.559180 37 H 6.991043 4.636390 5.931113 5.351706 7.578699 38 H 3.677386 5.656737 5.119683 5.614995 3.141403 39 H 4.677420 7.270704 3.372761 7.413555 4.267015 40 H 5.003098 8.507870 2.161972 9.978245 6.284228 41 H 5.755402 9.427339 2.144303 9.832590 5.512392 42 H 1.081213 6.934026 5.131896 8.204525 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461787 44 H 3.134150 8.477142 6.176377 8.508766 1.081417 45 H 9.016680 2.729469 11.340679 2.164275 9.445110 46 H 7.369798 4.037322 8.850008 2.145964 7.037004 47 H 10.756293 5.069346 13.191310 3.407429 10.805225 48 H 9.440288 5.897361 11.142504 3.408302 8.796341 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516130 8.388234 33 H 5.724765 4.959240 6.827006 6.196983 7.035147 34 H 7.067296 6.504693 8.287844 7.812297 8.621902 35 H 6.224122 4.673029 7.163229 5.859148 7.011345 36 H 7.682953 6.353541 8.740551 7.592824 8.705897 37 H 6.511189 5.540307 7.606905 6.790551 7.733308 38 H 6.937317 5.272636 7.792685 6.348976 7.540688 39 H 8.799836 7.016077 9.685937 8.091629 9.375337 40 H 11.144925 10.237294 12.381631 11.568079 12.580705 41 H 11.211656 9.485822 12.145384 10.565200 11.855806 42 H 9.183147 8.526880 10.302046 9.719801 10.551049 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628705 8.166189 10.342561 8.990596 10.053510 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352661 3.259401 0.000000 34 H 9.983729 2.602145 1.779798 0.000000 35 H 8.252685 3.058808 4.254772 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041609 2.475765 4.854601 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309881 4.524474 4.584989 3.530556 40 H 13.938092 4.492687 6.144220 4.648777 6.444187 41 H 13.000186 5.796713 6.597035 6.121140 5.549536 42 H 11.824343 4.890379 3.588091 2.544640 6.823653 43 H 6.630902 5.145046 4.654729 5.372549 5.919678 44 H 11.034043 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837136 5.914384 7.076234 6.693328 46 H 4.596625 5.569432 4.485388 6.007392 3.808849 47 H 2.673788 8.950449 7.708670 9.122340 8.184991 48 H 2.674431 8.045501 6.697125 8.343828 6.072760 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639835 43 H 6.815961 5.598577 6.650141 8.331177 9.347679 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997219 6.729798 7.455347 9.302933 11.181117 46 H 5.517898 4.921051 4.374399 6.001129 9.482335 47 H 9.728424 8.524066 8.818585 10.742201 13.283608 48 H 7.835704 7.199008 6.444910 8.069134 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775710 4.165362 9.283986 0.000000 45 H 11.649130 9.214121 2.256010 10.091610 0.000000 46 H 8.468145 7.982796 4.790293 7.426865 4.295988 47 H 13.195833 11.109499 4.703401 11.264633 2.453586 48 H 10.510194 10.134639 6.341529 8.971573 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335159994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2434 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2724 1896. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000002708 -0.000001912 2 9 0.000000401 -0.000002003 -0.000000329 3 9 -0.000000303 0.000001259 0.000000383 4 8 -0.000000299 0.000001329 0.000000593 5 7 0.000000095 -0.000000750 0.000002592 6 7 0.000000037 -0.000000255 -0.000001346 7 7 -0.000000260 0.000000271 0.000003605 8 7 -0.000000119 -0.000000790 0.000004852 9 7 -0.000000325 0.000002070 -0.000000744 10 6 -0.000000080 0.000000078 0.000000225 11 6 0.000000111 -0.000000327 -0.000001384 12 6 0.000000167 -0.000001096 0.000001255 13 6 -0.000000125 0.000000354 0.000000229 14 6 -0.000000117 0.000000945 -0.000002418 15 6 0.000000193 -0.000000953 -0.000001482 16 6 0.000000190 -0.000000620 -0.000000146 17 6 -0.000000293 0.000001745 0.000000673 18 6 0.000000312 -0.000001052 -0.000001466 19 6 0.000000078 -0.000000401 0.000000037 20 6 -0.000000424 0.000002073 0.000000597 21 6 0.000000355 -0.000001827 0.000003585 22 6 0.000000525 -0.000002477 -0.000001780 23 6 -0.000000184 0.000000976 0.000000391 24 6 0.000000110 -0.000000410 -0.000001371 25 6 -0.000000039 0.000000196 0.000004500 26 6 0.000000351 -0.000001183 -0.000001616 27 6 -0.000000136 0.000001043 -0.000000938 28 6 0.000000194 -0.000000507 -0.000001638 29 6 -0.000000157 0.000001667 -0.000000653 30 6 -0.000000050 0.000000892 -0.000001047 31 6 -0.000000584 0.000001434 -0.000000709 32 1 0.000000307 -0.000001172 -0.000001746 33 1 0.000000182 -0.000001291 0.000001274 34 1 0.000000417 -0.000002153 0.000000895 35 1 -0.000000286 0.000001779 -0.000002124 36 1 -0.000000182 0.000001370 -0.000002385 37 1 -0.000000004 0.000000614 -0.000003546 38 1 -0.000000293 0.000001318 0.000001616 39 1 -0.000000551 0.000002578 0.000000761 40 1 0.000000249 -0.000001238 -0.000000190 41 1 -0.000000654 0.000003136 0.000000857 42 1 0.000000379 -0.000002580 0.000003261 43 1 0.000000730 -0.000003330 -0.000001979 44 1 -0.000000407 0.000001110 0.000005461 45 1 0.000000508 -0.000002314 -0.000001950 46 1 -0.000000314 0.000001626 -0.000000691 47 1 0.000000244 -0.000001187 -0.000001682 48 1 -0.000000554 0.000002761 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000042 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.18D-11 DEPred=-2.90D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.27403836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62781 0.37219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 -0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 0.00000 2.15809 A42 2.13388 0.00000 -0.00000 0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 0.00000 0.00000 2.07653 A47 2.20604 0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A49 2.11080 0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 -0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 -0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 0.00000 -0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 -0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 0.00000 0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 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0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.193342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704263 2.570931 2 9 0 -3.564823 -1.109978 1.739313 3 9 0 -6.999546 -1.094739 -1.432824 4 8 0 -0.861945 0.278063 -1.256847 5 7 0 -2.124841 2.034351 0.723230 6 7 0 1.547884 -1.024377 0.235687 7 7 0 -1.821426 2.733847 -0.390128 8 7 0 -3.503569 3.733393 0.726705 9 7 0 8.642974 0.946345 -1.673452 10 6 0 -1.552119 -0.212992 -0.137297 11 6 0 -0.886019 -1.565473 0.263604 12 6 0 -1.425662 0.802120 1.021572 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803083 -2.517109 -0.931018 15 6 0 0.477279 -1.386069 0.874186 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505735 -0.250992 -1.770248 18 6 0 2.648437 -0.970081 1.060243 19 6 0 -5.297760 -1.109812 0.177557 20 6 0 -4.837580 -0.460834 -2.112659 21 6 0 -3.129653 2.640728 1.372347 22 6 0 2.400717 -1.306929 2.367883 23 6 0 -5.712827 -0.887151 -1.126581 24 6 0 3.943319 -0.567490 0.493732 25 6 0 -2.678057 3.740844 -0.344526 26 6 0 5.121897 -0.592279 1.253801 27 6 0 4.010130 -0.145468 -0.841764 28 6 0 6.330842 -0.203754 0.702291 29 6 0 5.214304 0.244703 -1.404719 30 6 0 6.383950 0.218546 -0.633792 31 6 0 7.629340 0.619715 -1.207272 32 1 0 -1.530001 -2.010448 1.028567 33 1 0 -0.367226 1.031190 1.170267 34 1 0 -1.840329 0.404099 1.947704 35 1 0 -0.145410 -2.104235 -1.697313 36 1 0 -1.793418 -2.677841 -1.364695 37 1 0 -0.405314 -3.484080 -0.612439 38 1 0 -1.056707 1.232904 -1.319137 39 1 0 -2.797714 0.074424 -2.524080 40 1 0 -5.986096 -1.444436 0.944381 41 1 0 -5.195993 -0.299736 -3.123043 42 1 0 -3.543997 2.261828 2.296347 43 1 0 3.083542 -1.339276 3.204861 44 1 0 -2.698155 4.503504 -1.110952 45 1 0 5.101943 -0.923793 2.286697 46 1 0 3.099302 -0.127473 -1.429594 47 1 0 7.236927 -0.227531 1.298187 48 1 0 5.255656 0.571149 -2.438468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433146 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064533 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329916 8.709043 3.119501 4.804417 7 N 5.922090 4.727468 6.523665 2.775370 1.349415 8 N 7.145108 4.948471 6.340053 4.780372 2.188069 9 N 9.346511 12.841563 15.776956 9.537486 11.084840 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091197 6.377390 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223601 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251825 9.965666 4.387432 5.650166 19 C 6.530195 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793657 6.066199 4.199684 1.341154 22 C 1.711045 6.001797 10.141762 5.127946 5.860862 23 C 7.489519 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123664 5.183633 6.606422 25 C 7.063495 5.353431 6.575905 4.015152 2.087647 26 C 4.700493 8.715667 12.425772 6.547307 7.726312 27 C 4.971126 8.060530 11.066319 4.908033 6.696169 28 C 6.074674 9.991039 13.529664 7.470379 8.746892 29 C 6.288425 9.423013 12.287108 6.078140 7.848188 30 C 6.761766 10.313811 13.471493 7.272877 8.805576 31 C 8.186358 11.703995 14.730734 8.498300 10.043509 32 H 2.768741 2.335917 6.067362 3.302529 4.099691 33 H 3.269595 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948872 6.933124 2.526416 5.187010 36 H 4.785423 3.902683 5.441932 3.101071 5.164690 37 H 3.825409 4.598869 7.061578 3.844151 5.932442 38 H 5.198049 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852154 40 H 6.933473 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417573 6.092132 4.873799 2.130833 43 H 2.446577 6.811840 11.101197 6.171669 6.683345 44 H 7.998416 6.355023 7.067240 4.609480 3.128838 45 H 4.431602 8.686031 12.661362 7.040535 7.963758 46 H 4.900506 7.444317 10.145065 3.985697 6.049777 47 H 6.774614 10.846710 14.521970 8.507382 9.648283 48 H 7.112146 9.903580 12.408725 6.237561 8.161435 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956626 2.253001 0.000000 9 N 7.607158 10.693258 12.691214 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424078 1.545775 13 C 4.665947 3.410364 4.382623 11.816238 1.533407 14 C 3.019353 5.376070 7.007813 10.088345 2.549511 15 C 1.297960 4.884286 6.486740 8.866182 2.552972 16 C 5.516728 4.293476 4.650957 12.916641 2.574844 17 C 5.491900 3.694712 4.702138 12.207953 2.546485 18 C 1.376248 5.983506 7.751200 6.861505 4.433054 19 C 6.846424 5.213529 5.193969 14.212603 3.864356 20 C 6.826893 4.719140 5.237663 13.560914 3.841579 21 C 6.050152 2.196917 1.323096 12.277726 3.593237 22 C 2.313746 6.462274 7.934664 7.770161 4.805990 23 C 7.388676 5.366283 5.446550 14.482741 4.329510 24 C 2.452232 6.701666 8.602791 5.392137 5.542897 25 C 6.395511 1.322852 1.352428 11.736312 4.116248 26 C 3.741235 7.872443 9.663744 4.830544 6.827995 27 C 2.827725 6.519316 8.600077 4.831874 5.607089 28 C 4.875226 8.733977 10.593270 3.508965 7.927552 29 C 4.212378 7.531716 9.628875 3.510028 6.899299 30 C 5.068370 8.585704 10.581500 2.591095 7.963286 31 C 6.462915 9.718758 11.720790 1.162525 9.281026 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960818 2.729207 4.163567 9.448685 2.159093 34 H 4.056049 3.300537 3.916810 11.104343 2.193421 35 H 2.787441 5.284392 7.157583 9.302811 2.826532 36 H 4.057026 5.498812 6.957189 11.052073 2.764093 37 H 3.253373 6.381020 7.967710 10.130445 3.498706 38 H 3.781096 1.923717 4.052783 9.710379 1.932044 39 H 5.263829 3.546748 4.945087 11.505353 2.707553 40 H 7.578889 6.048424 5.746323 15.052527 4.727222 41 H 7.568755 5.297090 5.826748 13.970363 4.711690 42 H 6.400994 3.226019 2.151955 12.884567 4.001866 43 H 3.357589 7.319358 8.675440 7.741400 5.824766 44 H 7.099278 2.102362 2.149127 11.899201 4.950428 45 H 4.104643 8.275069 9.908471 5.631971 7.117411 46 H 2.446322 5.786295 7.946938 5.651977 4.828361 47 H 5.842010 9.678529 11.461839 3.490787 8.905513 48 H 4.841939 7.678415 9.835758 3.492842 7.228836 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900961 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485912 17 C 3.567537 3.637308 1.396233 3.625455 4.913840 18 C 3.671717 4.443026 5.903105 4.274506 2.218466 19 C 4.436044 4.400112 2.450218 4.838548 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566005 7.039517 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698419 8.332613 6.601802 4.727229 27 C 5.216371 5.823897 7.054954 5.366531 4.118812 28 C 7.357296 7.827968 9.436258 7.675428 5.974246 29 C 6.578296 7.091316 8.324556 6.637841 5.503838 30 C 7.539263 8.004426 9.437793 7.695816 6.303773 31 C 8.913465 9.327062 10.736868 9.001207 7.714118 32 H 1.094479 2.814511 2.631271 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577595 34 H 2.761542 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741552 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778566 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146736 5.084341 3.426255 5.615281 6.464020 41 H 5.625597 5.710282 3.426299 5.386964 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945662 5.448417 7.188406 5.796433 3.496690 44 H 6.481182 4.457257 5.009816 7.274111 6.979343 45 H 6.352980 6.869421 8.599124 6.910982 4.857613 46 H 4.562625 5.229499 6.210431 4.602994 3.710320 47 H 8.297150 8.727952 10.419704 8.651779 6.871305 48 H 7.041769 7.527632 8.575410 6.965490 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736469 4.287119 6.820680 4.493859 4.968095 22 C 6.653922 7.288711 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912114 7.791930 1.469603 9.262377 9.160177 25 C 4.871494 4.318853 7.248292 5.537534 5.044198 26 C 9.122913 9.148628 2.509622 10.487869 10.513873 27 C 8.113219 7.573733 2.480287 9.413065 8.944082 28 C 10.318478 10.142678 3.778292 11.675645 11.520577 29 C 9.433830 8.741762 3.759709 10.716427 10.101452 30 C 10.463312 9.965835 4.270439 11.784955 11.338930 31 C 11.808582 11.183245 5.698989 13.115599 12.546370 32 H 2.737042 3.851308 4.306125 3.966279 4.817539 33 H 4.135217 4.487856 3.620969 5.466217 5.743501 34 H 2.891719 4.126244 4.777549 4.168834 5.120368 35 H 4.553596 3.838178 4.086074 5.572318 4.988962 36 H 3.356477 2.997682 5.341052 4.137351 3.839465 37 H 4.534304 4.626661 4.294584 5.495205 5.570966 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602948 3.866715 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665856 4.780474 7.093619 4.351197 5.340935 43 H 7.572339 8.327943 2.219235 8.914227 9.580806 44 H 5.757951 4.867453 7.953633 6.318823 5.497746 45 H 9.245030 9.539580 2.743360 10.613053 10.879466 46 H 7.351385 6.614969 2.666938 8.605730 7.973193 47 H 11.249344 11.172315 4.654271 12.615570 12.549184 48 H 9.774621 8.825214 4.627522 11.001991 10.151086 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036205 8.844042 0.000000 24 C 7.816109 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589255 7.943994 0.000000 26 C 8.863096 3.026008 11.097046 1.402629 9.064761 27 C 7.977573 3.773729 9.755363 1.402182 7.751291 28 C 9.901566 4.408750 12.200892 2.424060 9.890194 29 C 9.114529 4.955437 10.989115 2.424701 8.696918 30 C 10.019990 5.215675 12.157196 2.801043 9.726779 31 C 11.246993 6.620588 13.427232 4.229612 10.804083 32 H 4.930569 4.211799 4.837612 5.685544 6.023353 33 H 3.203506 3.816097 6.126254 4.646964 3.869982 34 H 2.644977 4.592454 5.110264 6.042235 4.134002 35 H 6.390868 4.862538 5.727404 4.886713 6.512241 36 H 6.128955 5.779472 4.315674 6.388856 6.559180 37 H 6.991042 4.636390 5.931111 5.351702 7.578699 38 H 3.677385 5.656734 5.119684 5.614995 3.141403 39 H 4.677418 7.270703 3.372761 7.413553 4.267014 40 H 5.003098 8.507873 2.161972 9.978246 6.284229 41 H 5.755400 9.427339 2.144303 9.832588 5.512391 42 H 1.081213 6.934030 5.131893 8.204533 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461785 44 H 3.134150 8.477141 6.176378 8.508770 1.081417 45 H 9.016708 2.729470 11.340682 2.164275 9.445135 46 H 7.369782 4.037322 8.850003 2.145964 7.036983 47 H 10.756318 5.069346 13.191312 3.407429 10.805249 48 H 9.440279 5.897360 11.142500 3.408302 8.796327 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805122 6.137535 8.072388 7.516131 8.388234 33 H 5.724780 4.959237 6.827020 6.196983 7.035155 34 H 7.067309 6.504692 8.287857 7.812297 8.621909 35 H 6.224115 4.673033 7.163223 5.859151 7.011343 36 H 7.682947 6.353544 8.740545 7.592827 8.705895 37 H 6.511177 5.540312 7.606895 6.790554 7.733304 38 H 6.937323 5.272630 7.792691 6.348972 7.540689 39 H 8.799836 7.016072 9.685937 8.091625 9.375335 40 H 11.144928 10.237293 12.381634 11.568078 12.580706 41 H 11.211656 9.485818 12.145383 10.565195 11.855803 42 H 9.183167 8.526878 10.302066 9.719800 10.551059 43 H 2.918823 4.319596 4.254083 5.319526 5.296674 44 H 9.628722 8.166180 10.342578 8.990589 10.053516 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352669 3.259399 0.000000 34 H 9.983736 2.602144 1.779798 0.000000 35 H 8.252683 3.058808 4.254774 4.738210 0.000000 36 H 9.984338 2.498500 4.713487 4.524659 1.776397 37 H 9.041605 2.475765 4.854601 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479938 39 H 10.524009 4.309882 4.524474 4.584989 3.530554 40 H 13.938093 4.492688 6.144220 4.648777 6.444183 41 H 13.000182 5.796715 6.597035 6.121139 5.549533 42 H 11.824354 4.890377 3.588091 2.544641 6.823652 43 H 6.630901 5.145047 4.654727 5.372551 5.919679 44 H 11.034049 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837133 5.914405 7.076253 6.693317 46 H 4.596624 5.569434 4.485376 6.007384 3.808861 47 H 2.673788 8.950447 7.708689 9.122357 8.184982 48 H 2.674430 8.045502 6.697119 8.343824 6.072767 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813904 0.000000 39 H 3.150833 4.694774 2.413517 0.000000 40 H 4.942840 6.142391 6.049011 4.950044 0.000000 41 H 4.508292 6.276447 4.768307 2.500100 4.298667 42 H 6.392815 7.164344 4.507441 5.345857 4.639833 43 H 6.815961 5.598578 6.650138 8.331175 9.347682 44 H 7.242558 8.325091 3.665313 4.650118 7.100207 45 H 7.997209 6.729780 7.455357 9.302935 11.181122 46 H 5.517907 4.921066 4.374384 6.001122 9.482332 47 H 9.728416 8.524051 8.818595 10.742202 13.283613 48 H 7.835710 7.199016 6.444901 8.069128 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472522 7.597212 0.000000 44 H 5.775710 4.165362 9.283983 0.000000 45 H 11.649130 9.214150 2.256013 10.091635 0.000000 46 H 8.468139 7.982783 4.790291 7.426843 4.295988 47 H 13.195833 11.109525 4.703402 11.264657 2.453587 48 H 10.510188 10.134632 6.341527 8.971556 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334661488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2266 2146. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000611 -0.000002736 -0.000001858 2 9 0.000000414 -0.000002000 -0.000000320 3 9 -0.000000235 0.000001277 0.000000410 4 8 -0.000000277 0.000001264 0.000000565 5 7 0.000000089 -0.000000954 0.000002805 6 7 0.000000103 -0.000000200 -0.000001332 7 7 -0.000000123 0.000000401 0.000003247 8 7 0.000000165 -0.000001005 0.000004774 9 7 -0.000000386 0.000002057 -0.000000712 10 6 0.000000023 0.000000061 0.000000176 11 6 0.000000103 -0.000000319 -0.000001406 12 6 0.000000212 -0.000001222 0.000001240 13 6 -0.000000041 0.000000398 0.000000260 14 6 -0.000000105 0.000000957 -0.000002422 15 6 0.000000255 -0.000000939 -0.000001500 16 6 0.000000103 -0.000000672 0.000000020 17 6 -0.000000397 0.000001754 0.000000504 18 6 0.000000227 -0.000001052 -0.000001494 19 6 0.000000047 -0.000000388 -0.000000002 20 6 -0.000000427 0.000002063 0.000000629 21 6 0.000000068 -0.000001443 0.000003567 22 6 0.000000541 -0.000002488 -0.000001818 23 6 -0.000000227 0.000000980 0.000000342 24 6 0.000000114 -0.000000426 -0.000001346 25 6 -0.000000320 0.000000303 0.000004730 26 6 0.000000293 -0.000001180 -0.000001617 27 6 -0.000000182 0.000001007 -0.000000903 28 6 0.000000154 -0.000000544 -0.000001472 29 6 -0.000000295 0.000001652 -0.000000739 30 6 -0.000000124 0.000000872 -0.000001003 31 6 -0.000000255 0.000001535 -0.000000864 32 1 0.000000271 -0.000001181 -0.000001719 33 1 0.000000228 -0.000001271 0.000001268 34 1 0.000000388 -0.000002165 0.000000920 35 1 -0.000000284 0.000001787 -0.000002118 36 1 -0.000000207 0.000001371 -0.000002394 37 1 -0.000000006 0.000000613 -0.000003536 38 1 -0.000000324 0.000001358 0.000001653 39 1 -0.000000523 0.000002575 0.000000760 40 1 0.000000252 -0.000001231 -0.000000190 41 1 -0.000000640 0.000003133 0.000000875 42 1 0.000000423 -0.000002612 0.000003256 43 1 0.000000721 -0.000003341 -0.000001987 44 1 -0.000000371 0.000001040 0.000005476 45 1 0.000000506 -0.000002281 -0.000001955 46 1 -0.000000301 0.000001593 -0.000000696 47 1 0.000000273 -0.000001146 -0.000001670 48 1 -0.000000532 0.000002747 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005476 RMS 0.000001490 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 0.000000023 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= -1.18D-11 DEPred=-7.19D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.82520098D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 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1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00404 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.534543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704295 2.570918 2 9 0 -3.564818 -1.109975 1.739315 3 9 0 -6.999553 -1.094721 -1.432808 4 8 0 -0.861947 0.278057 -1.256856 5 7 0 -2.124828 2.034348 0.723229 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821419 2.733843 -0.390131 8 7 0 -3.503550 3.733395 0.726715 9 7 0 8.642968 0.946370 -1.673438 10 6 0 -1.552118 -0.212996 -0.137304 11 6 0 -0.886021 -1.565480 0.263594 12 6 0 -1.425653 0.802113 1.021567 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803087 -2.517114 -0.931030 15 6 0 0.477277 -1.386082 0.874177 16 6 0 -3.962272 -0.887623 0.467561 17 6 0 -3.505740 -0.250990 -1.770247 18 6 0 2.648434 -0.970091 1.060240 19 6 0 -5.297761 -1.109801 0.177565 20 6 0 -4.837588 -0.460826 -2.112652 21 6 0 -3.129633 2.640729 1.372354 22 6 0 2.400715 -1.306955 2.367875 23 6 0 -5.712833 -0.887138 -1.126571 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678046 3.740844 -0.344522 26 6 0 5.121886 -0.592239 1.253816 27 6 0 4.010134 -0.145502 -0.841773 28 6 0 6.330830 -0.203707 0.702309 29 6 0 5.214308 0.244675 -1.404725 30 6 0 6.383945 0.218558 -0.633785 31 6 0 7.629335 0.619734 -1.207261 32 1 0 -1.530005 -2.010455 1.028556 33 1 0 -0.367215 1.031180 1.170256 34 1 0 -1.840316 0.404093 1.947699 35 1 0 -0.145410 -2.104241 -1.697322 36 1 0 -1.793422 -2.677838 -1.364710 37 1 0 -0.405325 -3.484088 -0.612452 38 1 0 -1.056708 1.232898 -1.319146 39 1 0 -2.797721 0.074423 -2.524082 40 1 0 -5.986096 -1.444422 0.944392 41 1 0 -5.196005 -0.299727 -3.123036 42 1 0 -3.543972 2.261831 2.296357 43 1 0 3.083540 -1.339315 3.204852 44 1 0 -2.698146 4.503503 -1.110948 45 1 0 5.101926 -0.923722 2.286722 46 1 0 3.099312 -0.127538 -1.429614 47 1 0 7.236908 -0.227451 1.298216 48 1 0 5.255665 0.571094 -2.438482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601775 4.267222 6.291716 0.000000 5 N 5.064542 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804406 7 N 5.922102 4.727464 6.523661 2.775371 1.349415 8 N 7.145116 4.948469 6.340054 4.780374 2.188069 9 N 9.346511 12.841553 15.776959 9.537484 11.084816 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906057 14 C 3.915725 4.091203 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223598 1.350839 3.588784 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251817 9.965665 4.387435 5.650156 19 C 6.530191 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650504 21 C 5.946312 3.793656 6.066202 4.199686 1.341154 22 C 1.711045 6.001789 10.141759 5.127953 5.860862 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123664 5.183634 6.606406 25 C 7.063506 5.353427 6.575902 4.015153 2.087647 26 C 4.700494 8.715652 12.425769 6.547301 7.726276 27 C 4.971126 8.060529 11.066325 4.908041 6.696173 28 C 6.074674 9.991024 13.529662 7.470372 8.746856 29 C 6.288426 9.423010 12.287114 6.078145 7.848187 30 C 6.761767 10.313801 13.471495 7.272875 8.805556 31 C 8.186358 11.703985 14.730736 8.498298 10.043486 32 H 2.768739 2.335917 6.067359 3.302529 4.099691 33 H 3.269608 3.890120 7.435275 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948878 6.933137 2.526417 5.187011 36 H 4.785419 3.902693 5.441939 3.101063 5.164689 37 H 3.825401 4.598871 7.061579 3.844151 5.932442 38 H 5.198061 4.597157 6.383427 0.976490 2.440184 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933468 2.570281 2.607770 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850990 3.417573 6.092139 4.873801 2.130833 43 H 2.446577 6.811833 11.101193 6.171677 6.683349 44 H 7.998428 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040525 7.963709 46 H 4.900507 7.444322 10.145075 3.985716 6.049804 47 H 6.774614 10.846691 14.521966 8.507373 9.648236 48 H 7.112147 9.903581 12.408735 6.237571 8.161447 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693238 12.691184 0.000000 10 C 3.226060 2.969900 4.486493 10.375145 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577094 2.425098 3.605136 10.424058 1.545775 13 C 4.665946 3.410362 4.382624 11.816235 1.533408 14 C 3.019358 5.376069 7.007815 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516725 4.293472 4.650956 12.916636 2.574844 17 C 5.491901 3.694711 4.702143 12.207955 2.546485 18 C 1.376248 5.983502 7.751189 6.861505 4.433051 19 C 6.846423 5.213524 5.193968 14.212600 3.864356 20 C 6.826895 4.719138 5.237667 13.560918 3.841580 21 C 6.050140 2.196917 1.323096 12.277697 3.593239 22 C 2.313746 6.462279 7.934663 7.770161 4.805991 23 C 7.388676 5.366279 5.446551 14.482743 4.329510 24 C 2.452232 6.701656 8.602773 5.392137 5.542893 25 C 6.395503 1.322853 1.352428 11.736288 4.116248 26 C 3.741236 7.872412 9.663700 4.830544 6.827984 27 C 2.827723 6.519327 8.600084 4.831874 5.607092 28 C 4.875227 8.733945 10.593224 3.508965 7.927541 29 C 4.212376 7.531720 9.628876 3.510028 6.899300 30 C 5.068370 8.585688 10.581475 2.591095 7.963281 31 C 6.462915 9.718740 11.720763 1.162525 9.281020 32 H 3.327819 4.960439 6.080937 10.933113 2.142562 33 H 2.960803 2.729208 4.163567 9.448661 2.159093 34 H 4.056036 3.300537 3.916810 11.104321 2.193421 35 H 2.787443 5.284394 7.157587 9.302816 2.826534 36 H 4.057029 5.498807 6.957190 11.052078 2.764091 37 H 3.253384 6.381020 7.967711 10.130462 3.498705 38 H 3.781095 1.923717 4.052785 9.710372 1.932044 39 H 5.263831 3.546748 4.945093 11.505357 2.707553 40 H 7.578887 6.048420 5.746321 15.052523 4.727223 41 H 7.568759 5.297088 5.826753 13.970371 4.711690 42 H 6.400980 3.226019 2.151955 12.884534 4.001869 43 H 3.357589 7.319368 8.675443 7.741402 5.824768 44 H 7.099272 2.102362 2.149127 11.899179 4.950427 45 H 4.104647 8.275024 9.908409 5.631970 7.117397 46 H 2.446318 5.786331 7.946971 5.651977 4.828372 47 H 5.842011 9.678485 11.461778 3.490787 8.905499 48 H 4.841937 7.678434 9.835775 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913842 18 C 3.671717 4.443016 5.903104 4.274509 2.218466 19 C 4.436045 4.400111 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109152 5.428921 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565990 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166254 6.698389 8.332606 6.601818 4.727230 27 C 5.216369 5.823898 7.054958 5.366526 4.118811 28 C 7.357298 7.827939 9.436251 7.675442 5.974247 29 C 6.578295 7.091312 8.324559 6.637839 5.503837 30 C 7.539264 8.004408 9.437790 7.695823 6.303773 31 C 8.913465 9.327043 10.736865 9.001214 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539693 1.090966 2.741550 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870882 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426300 5.386967 7.024528 42 H 5.083811 2.871087 3.914103 6.384887 5.612513 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352985 6.869382 8.599113 6.911006 4.857617 46 H 4.562622 5.229517 6.210442 4.602975 3.710318 47 H 8.297153 8.727915 10.419694 8.651798 6.871306 48 H 7.041767 7.527637 8.575417 6.965481 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287124 6.820667 4.493860 4.968101 22 C 6.653918 7.288712 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791932 1.469604 9.262374 9.160180 25 C 4.871491 4.318855 7.248286 5.537530 5.044198 26 C 9.122903 9.148625 2.509623 10.487861 10.513872 27 C 8.113220 7.573741 2.480287 9.413067 8.944090 28 C 10.318468 10.142676 3.778293 11.675637 11.520576 29 C 9.433831 8.741769 3.759709 10.716429 10.101460 30 C 10.463308 9.965837 4.270439 11.784952 11.338934 31 C 11.808577 11.183247 5.698989 13.115596 12.546374 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620957 5.466216 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553604 3.838187 4.086074 5.572328 4.988973 36 H 3.356486 2.997680 5.341054 4.137360 3.839467 37 H 4.534305 4.626660 4.294592 5.495207 5.570966 38 H 4.016371 2.898823 4.923689 5.070988 4.218224 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665860 4.780481 7.093603 4.351202 5.340943 43 H 7.572334 8.327946 2.219235 8.914222 9.580807 44 H 5.757947 4.867452 7.953629 6.318817 5.497744 45 H 9.245016 9.539575 2.743361 10.613042 10.879463 46 H 7.351393 6.614983 2.666938 8.605737 7.973206 47 H 11.249331 11.172310 4.654271 12.615559 12.549181 48 H 9.774626 8.825224 4.627522 11.001997 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816089 2.537485 9.796364 0.000000 25 C 2.088503 7.657099 5.589253 7.943981 0.000000 26 C 8.863052 3.026007 11.097042 1.402629 9.064724 27 C 7.977575 3.773730 9.755368 1.402182 7.751302 28 C 9.901522 4.408749 12.200889 2.424060 9.890155 29 C 9.114526 4.955438 10.989120 2.424701 8.696923 30 C 10.019964 5.215676 12.157197 2.801043 9.726759 31 C 11.246965 6.620589 13.427234 4.229612 10.804061 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816097 6.126254 4.646946 3.869983 34 H 2.644976 4.592448 5.110264 6.042217 4.134002 35 H 6.390872 4.862534 5.727416 4.886716 6.512244 36 H 6.128958 5.779472 4.315680 6.388860 6.559178 37 H 6.991043 4.636391 5.931113 5.351715 7.578699 38 H 3.677387 5.656743 5.119682 5.614994 3.141404 39 H 4.677425 7.270706 3.372761 7.413557 4.267018 40 H 5.003098 8.507867 2.161972 9.978242 6.284224 41 H 5.755406 9.427341 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131900 8.204510 3.148261 43 H 7.602784 1.080661 9.815389 2.947048 8.461793 44 H 3.134150 8.477146 6.176374 8.508760 1.081417 45 H 9.016648 2.729468 11.340675 2.164275 9.445082 46 H 7.369809 4.037324 8.850013 2.145964 7.037021 47 H 10.756260 5.069345 13.191306 3.407429 10.805196 48 H 9.440291 5.897362 11.142509 3.408302 8.796348 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388234 33 H 5.724745 4.959236 6.826985 6.196976 7.035132 34 H 7.067277 6.504689 8.287825 7.812290 8.621889 35 H 6.224128 4.673025 7.163235 5.859146 7.011347 36 H 7.682961 6.353538 8.740558 7.592822 8.705900 37 H 6.511207 5.540308 7.606923 6.790555 7.733320 38 H 6.937310 5.272642 7.792678 6.348980 7.540684 39 H 8.799836 7.016082 9.685938 8.091634 9.375339 40 H 11.144919 10.237294 12.381625 11.568079 12.580702 41 H 11.211657 9.485828 12.145386 10.565206 11.855810 42 H 9.183120 8.526877 10.302018 9.719794 10.551030 43 H 2.918821 4.319599 4.254082 5.319529 5.296676 44 H 9.628686 8.166194 10.342540 8.990598 10.053498 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352645 3.259402 0.000000 34 H 9.983715 2.602145 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984343 2.498502 4.713484 4.524660 1.776397 37 H 9.041621 2.475763 4.854600 4.871501 1.774394 38 H 8.708376 4.031755 2.590987 3.460237 3.479940 39 H 10.524014 4.309878 4.524475 4.584990 3.530561 40 H 13.938088 4.492686 6.144220 4.648777 6.444194 41 H 13.000190 5.796711 6.597035 6.121140 5.549544 42 H 11.824322 4.890379 3.588090 2.544640 6.823656 43 H 6.630902 5.145045 4.654733 5.372547 5.919674 44 H 11.034029 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837139 5.914359 7.076211 6.693337 46 H 4.596624 5.569430 4.485394 6.007396 3.808838 47 H 2.673788 8.950451 7.708646 9.122318 8.184999 48 H 2.674430 8.045500 6.697123 8.343826 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813904 0.000000 39 H 3.150825 4.694772 2.413516 0.000000 40 H 4.942852 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276447 4.768306 2.500100 4.298667 42 H 6.392821 7.164346 4.507444 5.345865 4.639837 43 H 6.815959 5.598575 6.650149 8.331180 9.347675 44 H 7.242553 8.325090 3.665314 4.650120 7.100201 45 H 7.997231 6.729822 7.455337 9.302932 11.181110 46 H 5.517888 4.921043 4.374413 6.001137 9.482338 47 H 9.728434 8.524087 8.818575 10.742200 13.283601 48 H 7.835699 7.199007 6.444916 8.069141 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597205 0.000000 44 H 5.775709 4.165362 9.283994 0.000000 45 H 11.649130 9.214086 2.256006 10.091583 0.000000 46 H 8.468153 7.982804 4.790295 7.426884 4.295988 47 H 13.195833 11.109464 4.703399 11.264604 2.453586 48 H 10.510202 10.134639 6.341531 8.971583 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336516764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3075 371. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000639 -0.000002615 -0.000001782 2 9 0.000000398 -0.000002012 -0.000000290 3 9 -0.000000359 0.000001261 0.000000348 4 8 -0.000000354 0.000001354 0.000000655 5 7 0.000000049 -0.000000694 0.000002628 6 7 -0.000000073 -0.000000198 -0.000001206 7 7 -0.000000383 0.000000332 0.000003665 8 7 0.000000010 -0.000000806 0.000004891 9 7 -0.000000483 0.000002004 -0.000000662 10 6 -0.000000106 0.000000095 0.000000224 11 6 0.000000180 -0.000000327 -0.000001458 12 6 0.000000207 -0.000001159 0.000001202 13 6 -0.000000083 0.000000333 0.000000389 14 6 -0.000000149 0.000001043 -0.000002346 15 6 0.000000243 -0.000001018 -0.000001707 16 6 0.000000326 -0.000000574 -0.000000224 17 6 -0.000000335 0.000001758 0.000000606 18 6 0.000000526 -0.000001025 -0.000001443 19 6 -0.000000138 -0.000000402 -0.000000147 20 6 -0.000000383 0.000002079 0.000000567 21 6 0.000000314 -0.000001892 0.000003582 22 6 0.000000471 -0.000002526 -0.000001901 23 6 -0.000000083 0.000000939 0.000000595 24 6 0.000000055 -0.000000431 -0.000001394 25 6 0.000000022 0.000000204 0.000004296 26 6 0.000000148 -0.000001181 -0.000001690 27 6 -0.000000188 0.000000951 -0.000000666 28 6 0.000000136 -0.000000581 -0.000001453 29 6 -0.000000412 0.000001670 -0.000000813 30 6 -0.000000258 0.000000791 -0.000000874 31 6 0.000000116 0.000001692 -0.000001054 32 1 0.000000279 -0.000001215 -0.000001730 33 1 0.000000197 -0.000001276 0.000001280 34 1 0.000000417 -0.000002163 0.000000916 35 1 -0.000000291 0.000001763 -0.000002129 36 1 -0.000000205 0.000001345 -0.000002406 37 1 0.000000027 0.000000591 -0.000003565 38 1 -0.000000262 0.000001276 0.000001646 39 1 -0.000000571 0.000002578 0.000000743 40 1 0.000000293 -0.000001228 -0.000000172 41 1 -0.000000634 0.000003136 0.000000877 42 1 0.000000379 -0.000002618 0.000003274 43 1 0.000000708 -0.000003337 -0.000001981 44 1 -0.000000430 0.000001146 0.000005462 45 1 0.000000532 -0.000002313 -0.000001956 46 1 -0.000000306 0.000001644 -0.000000719 47 1 0.000000317 -0.000001183 -0.000001674 48 1 -0.000000504 0.000002787 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000060 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.59D-11 DEPred=-5.53D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.63082772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 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D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00001 -0.00001 2.10650 D14 -2.09126 -0.00000 0.00000 -0.00001 -0.00001 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00001 -0.00001 -0.03082 D16 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00001 0.00001 -0.00683 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 -0.00001 -0.00001 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24783 D32 -2.98658 0.00000 0.00000 -0.00001 -0.00001 -2.98659 D33 -2.98953 0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22603 0.00000 0.00000 -0.00001 -0.00001 1.22602 D36 1.17757 -0.00000 0.00000 -0.00001 -0.00001 1.17756 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 0.00000 0.00000 -0.00001 -0.00001 -0.89006 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06331 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12605 0.00000 0.00000 -0.00001 -0.00001 1.12603 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06563 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 -0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92545 0.00000 0.00000 -0.00003 -0.00003 1.92542 D64 -1.24354 0.00000 0.00000 -0.00002 -0.00002 -1.24356 D65 -2.17935 0.00000 0.00000 -0.00003 -0.00003 -2.17938 D66 0.93484 -0.00000 0.00000 -0.00002 -0.00002 0.93482 D67 -0.11274 -0.00000 0.00000 -0.00003 -0.00003 -0.11276 D68 3.00146 -0.00000 0.00000 -0.00002 -0.00002 3.00143 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13615 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D88 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D89 -3.05332 0.00000 0.00000 0.00009 0.00009 -3.05323 D90 0.08878 0.00000 0.00000 0.00009 0.00009 0.08887 D91 0.09218 0.00000 0.00000 0.00009 0.00009 0.09227 D92 -3.04891 0.00000 0.00000 0.00009 0.00009 -3.04882 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13078 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13283 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00001 -0.00001 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000050 0.000004 NO Predicted change in Energy=-2.627782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704221 2.570947 2 9 0 -3.564829 -1.109985 1.739312 3 9 0 -6.999537 -1.094759 -1.432841 4 8 0 -0.861944 0.278071 -1.256836 5 7 0 -2.124855 2.034355 0.723231 6 7 0 1.547887 -1.024373 0.235692 7 7 0 -1.821434 2.733853 -0.390124 8 7 0 -3.503591 3.733390 0.726694 9 7 0 8.642982 0.946314 -1.673468 10 6 0 -1.552121 -0.212987 -0.137289 11 6 0 -0.886016 -1.565466 0.263614 12 6 0 -1.425674 0.802126 1.021579 13 6 0 -3.028445 -0.454672 -0.474030 14 6 0 -0.803077 -2.517103 -0.931006 15 6 0 0.477281 -1.386055 0.874195 16 6 0 -3.962273 -0.887636 0.467554 17 6 0 -3.505729 -0.250994 -1.770248 18 6 0 2.648441 -0.970069 1.060248 19 6 0 -5.297759 -1.109826 0.177547 20 6 0 -4.837572 -0.460843 -2.112665 21 6 0 -3.129677 2.640726 1.372338 22 6 0 2.400719 -1.306897 2.367892 23 6 0 -5.712821 -0.887165 -1.126591 24 6 0 3.943323 -0.567489 0.493732 25 6 0 -2.678069 3.740846 -0.344530 26 6 0 5.121910 -0.592324 1.253785 27 6 0 4.010126 -0.145432 -0.841753 28 6 0 6.330856 -0.203806 0.702271 29 6 0 5.214301 0.244732 -1.404712 30 6 0 6.383956 0.218531 -0.633801 31 6 0 7.629347 0.619692 -1.207285 32 1 0 -1.529996 -2.010442 1.028578 33 1 0 -0.367240 1.031202 1.170279 34 1 0 -1.840343 0.404106 1.947710 35 1 0 -0.145412 -2.104223 -1.697306 36 1 0 -1.793412 -2.677846 -1.364678 37 1 0 -0.405295 -3.484069 -0.612429 38 1 0 -1.056704 1.232911 -1.319124 39 1 0 -2.797707 0.074427 -2.524077 40 1 0 -5.986096 -1.444453 0.944369 41 1 0 -5.195981 -0.299745 -3.123051 42 1 0 -3.544028 2.261823 2.296334 43 1 0 3.083543 -1.339229 3.204872 44 1 0 -2.698163 4.503507 -1.110955 45 1 0 5.101962 -0.923871 2.286670 46 1 0 3.099292 -0.127402 -1.429572 47 1 0 7.236948 -0.227620 1.298155 48 1 0 5.255646 0.571207 -2.438452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433149 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601755 4.267222 6.291716 0.000000 5 N 5.064519 3.604555 6.180819 2.932600 0.000000 6 N 2.560083 5.329923 8.709043 3.119501 4.804430 7 N 5.922072 4.727474 6.523671 2.775370 1.349415 8 N 7.145095 4.948477 6.340052 4.780368 2.188069 9 N 9.346511 12.841577 15.776954 9.537492 11.084869 10 C 3.853948 2.894344 5.668361 1.403876 2.473674 11 C 2.831239 3.092117 6.361970 2.389764 3.834668 12 C 3.662102 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915739 4.091192 6.377384 2.814715 5.019897 15 C 1.747559 4.142861 7.830076 3.017305 4.300361 16 C 5.223602 1.350839 3.588785 3.734224 3.461142 17 C 6.249762 3.613636 3.610052 2.744650 3.653365 18 C 2.535651 6.251834 9.965667 4.387429 5.650177 19 C 6.530198 2.332842 2.342995 4.864172 4.500107 20 C 7.395311 4.108404 2.353318 4.133286 4.650500 21 C 5.946294 3.793660 6.066193 4.199680 1.341154 22 C 1.711045 6.001804 10.141765 5.127938 5.860861 23 C 7.489521 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630080 11.123663 5.183633 6.606440 25 C 7.063478 5.353438 6.575909 4.015149 2.087647 26 C 4.700494 8.715684 12.425775 6.547314 7.726353 27 C 4.971124 8.060533 11.066313 4.908025 6.696165 28 C 6.074674 9.991056 13.529667 7.470387 8.746934 29 C 6.288424 9.423018 12.287101 6.078135 7.848191 30 C 6.761766 10.313823 13.471491 7.272880 8.805601 31 C 8.186358 11.704008 14.730732 8.498305 10.043536 32 H 2.768744 2.335918 6.067367 3.302529 4.099693 33 H 3.269576 3.890123 7.435275 2.588982 2.072530 34 H 3.396695 2.304290 6.347598 3.352948 2.058642 35 H 4.379239 4.948865 6.933108 2.526411 5.187005 36 H 4.785428 3.902673 5.441925 3.101081 5.164692 37 H 3.825422 4.598871 7.061580 3.844149 5.932442 38 H 5.198031 4.597160 6.383435 0.976489 2.440179 39 H 6.457640 4.490856 4.495906 2.322617 3.852149 40 H 6.933477 2.570279 2.607773 5.836893 5.201941 41 H 8.350779 5.192274 2.596473 4.753999 5.447359 42 H 5.850980 3.417572 6.092121 4.873794 2.130833 43 H 2.446577 6.811848 11.101200 6.171658 6.683339 44 H 7.998399 6.355031 7.067249 4.609479 3.128839 45 H 4.431602 8.686053 12.661369 7.040545 7.963814 46 H 4.900505 7.444313 10.145055 3.985679 6.049749 47 H 6.774614 10.846731 14.521976 8.507394 9.648338 48 H 7.112145 9.903580 12.408715 6.237552 8.161424 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.956639 2.253000 0.000000 9 N 7.607159 10.693281 12.691249 0.000000 10 C 3.226068 2.969902 4.486490 10.375160 0.000000 11 C 2.493481 4.448204 5.928238 10.043064 1.560005 12 C 3.577119 2.425098 3.605136 10.424102 1.545775 13 C 4.665949 3.410367 4.382621 11.816244 1.533407 14 C 3.019347 5.376071 7.007810 10.088336 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516732 4.293481 4.650959 12.916648 2.574843 17 C 5.491899 3.694713 4.702132 12.207952 2.546485 18 C 1.376248 5.983510 7.751211 6.861505 4.433056 19 C 6.846427 5.213535 5.193972 14.212608 3.864356 20 C 6.826891 4.719143 5.237657 13.560911 3.841579 21 C 6.050167 2.196917 1.323096 12.277763 3.593235 22 C 2.313746 6.462266 7.934664 7.770161 4.805987 23 C 7.388676 5.366288 5.446549 14.482741 4.329510 24 C 2.452231 6.701677 8.602811 5.392138 5.542902 25 C 6.395520 1.322852 1.352429 11.736340 4.116249 26 C 3.741232 7.872478 9.663793 4.830545 6.828007 27 C 2.827727 6.519304 8.600071 4.831875 5.607087 28 C 4.875224 8.734013 10.593321 3.508966 7.927564 29 C 4.212379 7.531711 9.628876 3.510029 6.899299 30 C 5.068371 8.585723 10.581529 2.591096 7.963294 31 C 6.462916 9.718780 11.720823 1.162525 9.281035 32 H 3.327817 4.960442 6.080939 10.933112 2.142564 33 H 2.960836 2.729204 4.163567 9.448714 2.159094 34 H 4.056065 3.300537 3.916811 11.104370 2.193421 35 H 2.787440 5.284387 7.157574 9.302807 2.826527 36 H 4.057023 5.498820 6.957190 11.052068 2.764097 37 H 3.253357 6.381020 7.967709 10.130420 3.498706 38 H 3.781095 1.923715 4.052780 9.710387 1.932044 39 H 5.263827 3.546747 4.945078 11.505350 2.707554 40 H 7.578891 6.048431 5.746327 15.052533 4.727222 41 H 7.568752 5.297091 5.826740 13.970356 4.711689 42 H 6.401011 3.226019 2.151956 12.884608 4.001863 43 H 3.357589 7.319343 8.675434 7.741400 5.824761 44 H 7.099285 2.102363 2.149127 11.899228 4.950429 45 H 4.104639 8.275118 9.908539 5.631972 7.117427 46 H 2.446327 5.786257 7.946902 5.651978 4.828350 47 H 5.842007 9.678578 11.461908 3.490787 8.905529 48 H 4.841941 7.678395 9.835740 3.492843 7.228832 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869793 2.485424 0.000000 16 C 3.156644 3.097834 1.395018 3.819903 4.485913 17 C 3.567538 3.637306 1.396233 3.625452 4.913839 18 C 3.671717 4.443037 5.903107 4.274503 2.218466 19 C 4.436045 4.400113 2.450218 4.838542 5.823462 20 C 4.741486 4.802044 2.440922 4.679922 6.166442 21 C 4.894419 2.531227 3.605664 6.109146 5.428928 22 C 3.911198 4.571850 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176924 6.524523 24 C 4.936742 5.566022 7.039519 5.325334 3.581654 25 C 5.633670 3.474309 4.212114 6.559075 6.142201 26 C 6.166249 6.698453 8.332621 6.601784 4.727227 27 C 5.216372 5.823898 7.054950 5.366535 4.118812 28 C 7.357294 7.828002 9.436266 7.675410 5.974245 29 C 6.578297 7.091321 8.324553 6.637843 5.503838 30 C 7.539263 8.004448 9.437797 7.695807 6.303773 31 C 8.913465 9.327085 10.736873 9.001198 7.714119 32 H 1.094479 2.814511 2.631274 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146784 2.577598 34 H 2.761545 1.089995 2.830885 4.230412 3.119053 35 H 2.164246 4.180702 3.539675 1.090966 2.741556 36 H 2.170735 4.235523 2.694635 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718575 38 H 3.219488 2.408445 2.729447 3.778566 3.744695 39 H 3.756997 3.870878 2.129760 3.637643 4.940324 40 H 5.146735 5.084342 3.426255 5.615273 6.464022 41 H 5.625597 5.710280 3.426299 5.386961 7.024525 42 H 5.083810 2.871087 3.914089 6.384879 5.612524 43 H 4.945663 5.448413 7.188404 5.796437 3.496691 44 H 6.481184 4.457258 5.009820 7.274111 6.979341 45 H 6.352974 6.869465 8.599136 6.910956 4.857610 46 H 4.562629 5.229482 6.210420 4.603011 3.710322 47 H 8.297147 8.727994 10.419716 8.651756 6.871303 48 H 7.041772 7.527628 8.575403 6.965499 6.134923 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637742 6.811944 0.000000 19 C 1.384556 2.782601 7.996298 0.000000 20 C 2.757867 1.391075 8.146599 2.424464 0.000000 21 C 3.736467 4.287110 6.820695 4.493857 4.968087 22 C 6.653926 7.288708 1.372862 8.006436 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912119 7.791928 1.469603 9.262381 9.160174 25 C 4.871499 4.318852 7.248298 5.537541 5.044199 26 C 9.122925 9.148631 2.509622 10.487879 10.513874 27 C 8.113217 7.573725 2.480287 9.413062 8.944073 28 C 10.318489 10.142681 3.778292 11.675654 11.520577 29 C 9.433830 8.741755 3.759709 10.716425 10.101444 30 C 10.463319 9.965833 4.270438 11.784960 11.338927 31 C 11.808589 11.183244 5.698989 13.115604 12.546367 32 H 2.737045 3.851312 4.306125 3.966283 4.817543 33 H 4.135218 4.487855 3.620983 5.466218 5.743500 34 H 2.891719 4.126243 4.777565 4.168835 5.120367 35 H 4.553584 3.838164 4.086077 5.572304 4.988946 36 H 3.356469 2.997686 5.341050 4.137341 3.839465 37 H 4.534305 4.626663 4.294571 5.495207 5.570968 38 H 4.016375 2.898829 4.923681 5.070995 4.218230 39 H 3.351364 1.084183 6.602945 3.866716 2.148679 40 H 2.152500 3.865968 8.648334 1.083420 3.410580 41 H 3.841887 2.165503 8.915396 3.400079 1.084108 42 H 3.665850 4.780462 7.093639 4.351189 5.340921 43 H 7.572342 8.327940 2.219235 8.914233 9.580805 44 H 5.757958 4.867454 7.953636 6.318832 5.497750 45 H 9.245045 9.539586 2.743358 10.613067 10.879471 46 H 7.351377 6.614955 2.666938 8.605722 7.973180 47 H 11.249358 11.172321 4.654270 12.615583 12.549187 48 H 9.774617 8.825203 4.627522 11.001986 10.151074 21 22 23 24 25 21 C 0.000000 22 C 6.867323 0.000000 23 C 5.036199 8.844044 0.000000 24 C 7.816132 2.537485 9.796364 0.000000 25 C 2.088505 7.657090 5.589260 7.944008 0.000000 26 C 8.863146 3.026009 11.097050 1.402628 9.064803 27 C 7.977572 3.773726 9.755357 1.402182 7.751279 28 C 9.901618 4.408750 12.200896 2.424060 9.890238 29 C 9.114535 4.955435 10.989110 2.424701 8.696913 30 C 10.020021 5.215675 12.157196 2.801043 9.726802 31 C 11.247028 6.620588 13.427233 4.229613 10.804109 32 H 4.930570 4.211800 4.837616 5.685543 6.023356 33 H 3.203507 3.816094 6.126254 4.646986 3.869981 34 H 2.644977 4.592460 5.110263 6.042255 4.134003 35 H 6.390860 4.862545 5.727389 4.886712 6.512233 36 H 6.128953 5.779473 4.315668 6.388851 6.559186 37 H 6.991042 4.636389 5.931113 5.351682 7.578698 38 H 3.677381 5.656721 5.119689 5.614994 3.141400 39 H 4.677408 7.270698 3.372761 7.413549 4.267009 40 H 5.003097 8.507879 2.161973 9.978251 6.284237 41 H 5.755390 9.427336 2.144303 9.832583 5.512389 42 H 1.081213 6.934040 5.131882 8.204561 3.148263 43 H 7.602784 1.080661 9.815394 2.947047 8.461772 44 H 3.134151 8.477132 6.176386 8.508781 1.081417 45 H 9.016775 2.729473 11.340689 2.164274 9.445194 46 H 7.369754 4.037319 8.849992 2.145964 7.036942 47 H 10.756385 5.069348 13.191319 3.407429 10.805308 48 H 9.440269 5.897358 11.142491 3.408302 8.796304 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805118 6.137536 8.072385 7.516132 8.388233 33 H 5.724821 4.959240 6.827061 6.196992 7.035181 34 H 7.067346 6.504697 8.287893 7.812306 8.621933 35 H 6.224103 4.673043 7.163212 5.859157 7.011339 36 H 7.682931 6.353552 8.740531 7.592832 8.705890 37 H 6.511140 5.540309 7.606858 6.790546 7.733280 38 H 6.937335 5.272615 7.792704 6.348962 7.540693 39 H 8.799837 7.016062 9.685938 8.091616 9.375331 40 H 11.144939 10.237291 12.381644 11.568077 12.580712 41 H 11.211654 9.485807 12.145380 10.565184 11.855797 42 H 9.183222 8.526882 10.302122 9.719811 10.551095 43 H 2.918827 4.319592 4.254085 5.319523 5.296673 44 H 9.628761 8.166164 10.342619 8.990581 10.053536 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352697 3.259399 0.000000 34 H 9.983762 2.602146 1.779798 0.000000 35 H 8.252679 3.058808 4.254778 4.738211 0.000000 36 H 9.984333 2.498497 4.713492 4.524659 1.776397 37 H 9.041580 2.475768 4.854602 4.871506 1.774393 38 H 8.708388 4.031755 2.590980 3.460233 3.479933 39 H 10.524006 4.309887 4.524473 4.584987 3.530543 40 H 13.938099 4.492690 6.144221 4.648777 6.444170 41 H 13.000175 5.796719 6.597033 6.121138 5.549517 42 H 11.824393 4.890377 3.588094 2.544641 6.823644 43 H 6.630900 5.145049 4.654719 5.372553 5.919689 44 H 11.034073 6.955124 4.763836 5.186171 7.107913 45 H 4.580173 6.837127 5.914458 7.076300 6.693298 46 H 4.596625 5.569438 4.485357 6.007373 3.808885 47 H 2.673789 8.950443 7.708738 9.122401 8.184966 48 H 2.674430 8.045505 6.697118 8.343825 6.072780 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979803 4.813902 0.000000 39 H 3.150844 4.694776 2.413522 0.000000 40 H 4.942828 6.142393 6.049015 4.950044 0.000000 41 H 4.508294 6.276449 4.768312 2.500099 4.298667 42 H 6.392808 7.164344 4.507436 5.345845 4.639827 43 H 6.815964 5.598581 6.650120 8.331169 9.347689 44 H 7.242566 8.325090 3.665313 4.650115 7.100217 45 H 7.997184 6.729730 7.455376 9.302938 11.181136 46 H 5.517927 4.921083 4.374351 6.001105 9.482325 47 H 9.728396 8.524005 8.818614 10.742205 13.283626 48 H 7.835723 7.199019 6.444883 8.069115 11.911470 41 42 43 44 45 41 H 0.000000 42 H 6.217742 0.000000 43 H 10.472519 7.597218 0.000000 44 H 5.775712 4.165363 9.283967 0.000000 45 H 11.649131 9.214223 2.256022 10.091692 0.000000 46 H 8.468124 7.982761 4.790286 7.426797 4.295988 47 H 13.195832 11.109596 4.703405 11.264715 2.453587 48 H 10.510173 10.134627 6.341522 8.971528 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332844685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000002 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 717. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000492 -0.000003046 -0.000002113 2 9 0.000000404 -0.000001972 -0.000000498 3 9 -0.000000096 0.000001269 0.000000492 4 8 -0.000000063 0.000001187 0.000000390 5 7 0.000000154 -0.000001144 0.000002776 6 7 0.000000406 -0.000000293 -0.000001552 7 7 0.000000227 0.000000239 0.000002965 8 7 -0.000000111 -0.000001066 0.000004693 9 7 -0.000000267 0.000002152 -0.000000789 10 6 0.000000109 0.000000038 0.000000140 11 6 -0.000000033 -0.000000378 -0.000001220 12 6 0.000000122 -0.000001089 0.000001362 13 6 -0.000000153 0.000000465 -0.000000107 14 6 -0.000000025 0.000000708 -0.000002604 15 6 0.000000236 -0.000000736 -0.000001009 16 6 -0.000000233 -0.000000815 0.000000426 17 6 -0.000000396 0.000001712 0.000000528 18 6 -0.000000310 -0.000001174 -0.000001666 19 6 0.000000580 -0.000000383 0.000000448 20 6 -0.000000499 0.000002054 0.000000722 21 6 0.000000110 -0.000001092 0.000003545 22 6 0.000000710 -0.000002298 -0.000001599 23 6 -0.000000450 0.000001103 -0.000000216 24 6 0.000000296 -0.000000364 -0.000001203 25 6 -0.000000538 0.000000297 0.000005355 26 6 0.000000510 -0.000001215 -0.000001455 27 6 -0.000000165 0.000001133 -0.000001397 28 6 0.000000157 -0.000000603 -0.000001197 29 6 -0.000000297 0.000001621 -0.000000713 30 6 -0.000000053 0.000001002 -0.000001282 31 6 -0.000000654 0.000001307 -0.000000615 32 1 0.000000318 -0.000001066 -0.000001737 33 1 0.000000233 -0.000001319 0.000001253 34 1 0.000000361 -0.000002166 0.000000899 35 1 -0.000000270 0.000001827 -0.000002107 36 1 -0.000000155 0.000001440 -0.000002333 37 1 -0.000000092 0.000000684 -0.000003486 38 1 -0.000000441 0.000001505 0.000001562 39 1 -0.000000466 0.000002567 0.000000812 40 1 0.000000144 -0.000001254 -0.000000212 41 1 -0.000000679 0.000003126 0.000000840 42 1 0.000000456 -0.000002516 0.000003205 43 1 0.000000751 -0.000003331 -0.000001989 44 1 -0.000000307 0.000000947 0.000005466 45 1 0.000000501 -0.000002244 -0.000002028 46 1 -0.000000242 0.000001565 -0.000000637 47 1 0.000000279 -0.000001128 -0.000001669 48 1 -0.000000562 0.000002742 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000107 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 4.91D-11 DEPred=-2.63D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.36048762D-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: 0.39832 0.60168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 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 0.000030 0.000004 NO Predicted change in Energy=-3.834204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704273 2.570928 2 9 0 -3.564822 -1.109975 1.739315 3 9 0 -6.999549 -1.094734 -1.432816 4 8 0 -0.861946 0.278059 -1.256851 5 7 0 -2.124835 2.034351 0.723226 6 7 0 1.547883 -1.024378 0.235686 7 7 0 -1.821423 2.733845 -0.390133 8 7 0 -3.503560 3.733395 0.726703 9 7 0 8.642971 0.946358 -1.673446 10 6 0 -1.552119 -0.212994 -0.137300 11 6 0 -0.886020 -1.565476 0.263601 12 6 0 -1.425659 0.802118 1.021569 13 6 0 -3.028446 -0.454671 -0.474032 14 6 0 -0.803085 -2.517113 -0.931019 15 6 0 0.477278 -1.386074 0.874184 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505737 -0.250994 -1.770247 18 6 0 2.648436 -0.970085 1.060243 19 6 0 -5.297761 -1.109808 0.177561 20 6 0 -4.837583 -0.460834 -2.112656 21 6 0 -3.129644 2.640731 1.372346 22 6 0 2.400716 -1.306937 2.367881 23 6 0 -5.712829 -0.887148 -1.126576 24 6 0 3.943317 -0.567490 0.493733 25 6 0 -2.678051 3.740844 -0.344530 26 6 0 5.121895 -0.592278 1.253803 27 6 0 4.010128 -0.145467 -0.841762 28 6 0 6.330839 -0.203749 0.702294 29 6 0 5.214302 0.244707 -1.404716 30 6 0 6.383947 0.218552 -0.633789 31 6 0 7.629337 0.619725 -1.207267 32 1 0 -1.530003 -2.010450 1.028565 33 1 0 -0.367222 1.031187 1.170261 34 1 0 -1.840324 0.404099 1.947701 35 1 0 -0.145411 -2.104239 -1.697314 36 1 0 -1.793420 -2.677842 -1.364697 37 1 0 -0.405317 -3.484084 -0.612440 38 1 0 -1.056706 1.232899 -1.319142 39 1 0 -2.797716 0.074420 -2.524081 40 1 0 -5.986096 -1.444429 0.944387 41 1 0 -5.195998 -0.299738 -3.123040 42 1 0 -3.543986 2.261833 2.296347 43 1 0 3.083541 -1.339288 3.204859 44 1 0 -2.698150 4.503502 -1.110957 45 1 0 5.101941 -0.923792 2.286699 46 1 0 3.099301 -0.127473 -1.429593 47 1 0 7.236924 -0.227524 1.298191 48 1 0 5.255654 0.571155 -2.438465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329913 8.709043 3.119501 4.804412 7 N 5.922095 4.727466 6.523664 2.775370 1.349415 8 N 7.145112 4.948471 6.340054 4.780373 2.188069 9 N 9.346511 12.841559 15.776957 9.537485 11.084828 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142855 7.830074 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251822 9.965665 4.387433 5.650162 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793657 6.066201 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127949 5.860863 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123664 5.183633 6.606415 25 C 7.063500 5.353430 6.575905 4.015152 2.087647 26 C 4.700493 8.715663 12.425771 6.547307 7.726305 27 C 4.971125 8.060527 11.066320 4.908032 6.696161 28 C 6.074674 9.991034 13.529664 7.470378 8.746883 29 C 6.288425 9.423009 12.287109 6.078138 7.848178 30 C 6.761766 10.313807 13.471493 7.272875 8.805566 31 C 8.186358 11.703991 14.730735 8.498299 10.043498 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948874 6.933128 2.526415 5.187009 36 H 4.785421 3.902687 5.441935 3.101068 5.164690 37 H 3.825406 4.598871 7.061579 3.844150 5.932442 38 H 5.198053 4.597158 6.383430 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850989 3.417573 6.092136 4.873799 2.130833 43 H 2.446577 6.811838 11.101195 6.171672 6.683347 44 H 7.998421 6.355021 7.067240 4.609480 3.128838 45 H 4.431602 8.686027 12.661361 7.040535 7.963752 46 H 4.900506 7.444315 10.145066 3.985696 6.049770 47 H 6.774614 10.846705 14.521970 8.507382 9.648274 48 H 7.112146 9.903577 12.408727 6.237559 8.161425 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956621 2.253001 0.000000 9 N 7.607158 10.693247 12.691198 0.000000 10 C 3.226062 2.969900 4.486492 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577101 2.425098 3.605136 10.424068 1.545775 13 C 4.665946 3.410363 4.382624 11.816237 1.533407 14 C 3.019355 5.376069 7.007814 10.088349 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650957 12.916639 2.574844 17 C 5.491900 3.694711 4.702140 12.207953 2.546485 18 C 1.376248 5.983504 7.751195 6.861505 4.433053 19 C 6.846424 5.213527 5.193970 14.212602 3.864356 20 C 6.826893 4.719140 5.237665 13.560916 3.841579 21 C 6.050147 2.196917 1.323096 12.277712 3.593238 22 C 2.313746 6.462277 7.934664 7.770161 4.805991 23 C 7.388676 5.366281 5.446552 14.482742 4.329510 24 C 2.452232 6.701661 8.602783 5.392137 5.542895 25 C 6.395507 1.322853 1.352428 11.736299 4.116249 26 C 3.741235 7.872438 9.663734 4.830544 6.827993 27 C 2.827725 6.519309 8.600068 4.831875 5.607087 28 C 4.875226 8.733970 10.593258 3.508965 7.927549 29 C 4.212377 7.531707 9.628864 3.510028 6.899296 30 C 5.068371 8.585695 10.581487 2.591095 7.963284 31 C 6.462915 9.718749 11.720776 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960811 2.729207 4.163567 9.448674 2.159093 34 H 4.056044 3.300537 3.916810 11.104333 2.193421 35 H 2.787442 5.284392 7.157584 9.302815 2.826532 36 H 4.057028 5.498810 6.957191 11.052077 2.764092 37 H 3.253377 6.381019 7.967711 10.130452 3.498705 38 H 3.781095 1.923717 4.052784 9.710375 1.932044 39 H 5.263830 3.546748 4.945090 11.505354 2.707553 40 H 7.578888 6.048423 5.746323 15.052525 4.727222 41 H 7.568756 5.297089 5.826751 13.970366 4.711690 42 H 6.400988 3.226019 2.151955 12.884551 4.001867 43 H 3.357589 7.319361 8.675441 7.741401 5.824767 44 H 7.099275 2.102362 2.149127 11.899188 4.950428 45 H 4.104643 8.275065 9.908462 5.631971 7.117409 46 H 2.446322 5.786289 7.946930 5.651978 4.828359 47 H 5.842010 9.678522 11.461827 3.490787 8.905511 48 H 4.841939 7.678405 9.835745 3.492842 7.228833 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443022 5.903104 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571850 6.186973 4.755166 2.436598 23 C 5.068610 5.084091 2.796205 5.176932 6.524522 24 C 4.936743 5.565998 7.039516 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698413 8.332612 6.601805 4.727229 27 C 5.216371 5.823890 7.054953 5.366534 4.118811 28 C 7.357297 7.827960 9.436256 7.675431 5.974247 29 C 6.578296 7.091307 8.324554 6.637844 5.503838 30 C 7.539263 8.004418 9.437791 7.695819 6.303773 31 C 8.913466 9.327053 10.736867 9.001211 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914100 6.384885 5.612516 43 H 4.945662 5.448418 7.188406 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979343 45 H 6.352980 6.869416 8.599122 6.910984 4.857614 46 H 4.562625 5.229493 6.210430 4.602996 3.710320 47 H 8.297151 8.727944 10.419702 8.651782 6.871305 48 H 7.041769 7.527623 8.575409 6.965493 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287121 6.820675 4.493860 4.968098 22 C 6.653921 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791931 1.469603 9.262375 9.160178 25 C 4.871493 4.318854 7.248289 5.537534 5.044199 26 C 9.122911 9.148628 2.509622 10.487867 10.513873 27 C 8.113217 7.573734 2.480287 9.413064 8.944083 28 C 10.318475 10.142679 3.778292 11.675643 11.520577 29 C 9.433828 8.741763 3.759709 10.716426 10.101454 30 C 10.463310 9.965835 4.270439 11.784954 11.338931 31 C 11.808580 11.183245 5.698989 13.115597 12.546372 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620965 5.466217 5.743501 34 H 2.891718 4.126244 4.777544 4.168834 5.120369 35 H 4.553599 3.838180 4.086075 5.572321 4.988965 36 H 3.356481 2.997681 5.341053 4.137354 3.839466 37 H 4.534305 4.626660 4.294586 5.495206 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602949 3.866715 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665858 4.780477 7.093613 4.351200 5.340938 43 H 7.572337 8.327944 2.219235 8.914225 9.580807 44 H 5.757950 4.867453 7.953631 6.318822 5.497746 45 H 9.245027 9.539580 2.743360 10.613051 10.879466 46 H 7.351384 6.614970 2.666938 8.605729 7.973195 47 H 11.249341 11.172315 4.654271 12.615568 12.549184 48 H 9.774619 8.825215 4.627522 11.001990 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816100 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589256 7.943988 0.000000 26 C 8.863086 3.026008 11.097045 1.402629 9.064754 27 C 7.977563 3.773729 9.755363 1.402182 7.751283 28 C 9.901555 4.408749 12.200892 2.424060 9.890185 29 C 9.114518 4.955437 10.989115 2.424701 8.696908 30 C 10.019977 5.215675 12.157196 2.801043 9.726768 31 C 11.246979 6.620588 13.427233 4.229613 10.804071 32 H 4.930570 4.211799 4.837611 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646957 3.869982 34 H 2.644977 4.592452 5.110264 6.042228 4.134003 35 H 6.390868 4.862537 5.727408 4.886715 6.512241 36 H 6.128957 5.779472 4.315676 6.388857 6.559180 37 H 6.991043 4.636389 5.931112 5.351706 7.578699 38 H 3.677386 5.656737 5.119684 5.614994 3.141403 39 H 4.677421 7.270704 3.372761 7.413554 4.267016 40 H 5.003098 8.507871 2.161972 9.978245 6.284228 41 H 5.755403 9.427339 2.144303 9.832590 5.512392 42 H 1.081213 6.934027 5.131896 8.204524 3.148262 43 H 7.602784 1.080661 9.815390 2.947048 8.461787 44 H 3.134150 8.477143 6.176378 8.508765 1.081417 45 H 9.016699 2.729470 11.340681 2.164275 9.445129 46 H 7.369774 4.037322 8.850004 2.145964 7.036976 47 H 10.756306 5.069346 13.191312 3.407429 10.805240 48 H 9.440267 5.897360 11.142501 3.408302 8.796315 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805122 6.137535 8.072389 7.516131 8.388234 33 H 5.724773 4.959228 6.827011 6.196972 7.035144 34 H 7.067302 6.504684 8.287848 7.812289 8.621900 35 H 6.224117 4.673036 7.163226 5.859154 7.011346 36 H 7.682949 6.353546 8.740548 7.592829 8.705898 37 H 6.511182 5.540317 7.606900 6.790560 7.733310 38 H 6.937322 5.272627 7.792689 6.348968 7.540686 39 H 8.799838 7.016074 9.685939 8.091626 9.375336 40 H 11.144926 10.237291 12.381632 11.568076 12.580704 41 H 11.211657 9.485820 12.145385 10.565197 11.855806 42 H 9.183156 8.526868 10.302053 9.719788 10.551046 43 H 2.918823 4.319596 4.254083 5.319526 5.296674 44 H 9.628716 8.166172 10.342569 8.990580 10.053506 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352658 3.259401 0.000000 34 H 9.983727 2.602145 1.779798 0.000000 35 H 8.252687 3.058808 4.254772 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524660 1.776397 37 H 9.041611 2.475765 4.854601 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479938 39 H 10.524011 4.309881 4.524474 4.584989 3.530556 40 H 13.938091 4.492687 6.144220 4.648777 6.444187 41 H 13.000185 5.796713 6.597035 6.121140 5.549536 42 H 11.824339 4.890379 3.588091 2.544641 6.823653 43 H 6.630901 5.145046 4.654729 5.372550 5.919678 44 H 11.034038 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837134 5.914399 7.076246 6.693319 46 H 4.596625 5.569434 4.485367 6.007377 3.808863 47 H 2.673788 8.950448 7.708680 9.122348 8.184985 48 H 2.674431 8.045502 6.697108 8.343816 6.072770 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639836 43 H 6.815960 5.598576 6.650141 8.331177 9.347679 44 H 7.242557 8.325090 3.665313 4.650119 7.100206 45 H 7.997211 6.729784 7.455357 9.302936 11.181119 46 H 5.517908 4.921070 4.374381 6.001123 9.482331 47 H 9.728419 8.524057 8.818592 10.742204 13.283610 48 H 7.835713 7.199022 6.444896 8.069129 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597209 0.000000 44 H 5.775711 4.165362 9.283987 0.000000 45 H 11.649131 9.214139 2.256012 10.091630 0.000000 46 H 8.468142 7.982774 4.790291 7.426836 4.295988 47 H 13.195834 11.109511 4.703401 11.264648 2.453587 48 H 10.510191 10.134619 6.341527 8.971545 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335713892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2337 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3042 1940. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000619 -0.000002732 -0.000001862 2 9 0.000000427 -0.000002013 -0.000000259 3 9 -0.000000234 0.000001276 0.000000400 4 8 -0.000000278 0.000001281 0.000000567 5 7 0.000000101 -0.000000896 0.000002735 6 7 0.000000128 -0.000000228 -0.000001339 7 7 -0.000000165 0.000000358 0.000003387 8 7 0.000000051 -0.000000923 0.000004792 9 7 -0.000000355 0.000002059 -0.000000730 10 6 -0.000000014 0.000000066 0.000000229 11 6 0.000000087 -0.000000312 -0.000001411 12 6 0.000000209 -0.000001200 0.000001246 13 6 -0.000000042 0.000000378 0.000000288 14 6 -0.000000113 0.000000960 -0.000002415 15 6 0.000000172 -0.000000944 -0.000001490 16 6 0.000000078 -0.000000639 -0.000000151 17 6 -0.000000365 0.000001751 0.000000560 18 6 0.000000319 -0.000001047 -0.000001467 19 6 0.000000040 -0.000000388 -0.000000033 20 6 -0.000000455 0.000002059 0.000000626 21 6 0.000000176 -0.000001573 0.000003560 22 6 0.000000526 -0.000002466 -0.000001837 23 6 -0.000000204 0.000000965 0.000000428 24 6 0.000000089 -0.000000416 -0.000001374 25 6 -0.000000229 0.000000270 0.000004657 26 6 0.000000270 -0.000001184 -0.000001653 27 6 -0.000000155 0.000001010 -0.000000855 28 6 0.000000185 -0.000000542 -0.000001510 29 6 -0.000000289 0.000001661 -0.000000721 30 6 -0.000000129 0.000000866 -0.000000993 31 6 -0.000000350 0.000001510 -0.000000819 32 1 0.000000294 -0.000001180 -0.000001730 33 1 0.000000199 -0.000001278 0.000001270 34 1 0.000000404 -0.000002148 0.000000901 35 1 -0.000000283 0.000001782 -0.000002125 36 1 -0.000000196 0.000001369 -0.000002390 37 1 -0.000000003 0.000000606 -0.000003541 38 1 -0.000000317 0.000001354 0.000001633 39 1 -0.000000524 0.000002582 0.000000751 40 1 0.000000267 -0.000001230 -0.000000194 41 1 -0.000000644 0.000003137 0.000000857 42 1 0.000000407 -0.000002599 0.000003257 43 1 0.000000718 -0.000003339 -0.000001990 44 1 -0.000000385 0.000001065 0.000005472 45 1 0.000000518 -0.000002296 -0.000001946 46 1 -0.000000294 0.000001612 -0.000000702 47 1 0.000000268 -0.000001163 -0.000001679 48 1 -0.000000530 0.000002758 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001490 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 0.000000014 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.59D-11 DEPred=-3.83D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.86771291D-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: 0.88875 0.11125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.546278D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704267 2.570930 2 9 0 -3.564823 -1.109976 1.739315 3 9 0 -6.999547 -1.094736 -1.432820 4 8 0 -0.861945 0.278061 -1.256849 5 7 0 -2.124838 2.034351 0.723227 6 7 0 1.547884 -1.024377 0.235687 7 7 0 -1.821424 2.733846 -0.390131 8 7 0 -3.503566 3.733393 0.726702 9 7 0 8.642972 0.946351 -1.673449 10 6 0 -1.552119 -0.212993 -0.137298 11 6 0 -0.886019 -1.565475 0.263603 12 6 0 -1.425660 0.802119 1.021570 13 6 0 -3.028446 -0.454671 -0.474032 14 6 0 -0.803084 -2.517111 -0.931018 15 6 0 0.477278 -1.386071 0.874185 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505736 -0.250994 -1.770248 18 6 0 2.648437 -0.970083 1.060243 19 6 0 -5.297761 -1.109810 0.177559 20 6 0 -4.837582 -0.460835 -2.112657 21 6 0 -3.129649 2.640729 1.372345 22 6 0 2.400717 -1.306932 2.367882 23 6 0 -5.712828 -0.887149 -1.126578 24 6 0 3.943318 -0.567490 0.493733 25 6 0 -2.678055 3.740844 -0.344530 26 6 0 5.121897 -0.592283 1.253801 27 6 0 4.010128 -0.145463 -0.841761 28 6 0 6.330842 -0.203756 0.702291 29 6 0 5.214302 0.244709 -1.404716 30 6 0 6.383949 0.218549 -0.633790 31 6 0 7.629339 0.619720 -1.207270 32 1 0 -1.530002 -2.010449 1.028566 33 1 0 -0.367224 1.031189 1.170263 34 1 0 -1.840326 0.404100 1.947703 35 1 0 -0.145410 -2.104238 -1.697313 36 1 0 -1.793419 -2.677842 -1.364695 37 1 0 -0.405315 -3.484082 -0.612439 38 1 0 -1.056706 1.232901 -1.319140 39 1 0 -2.797715 0.074421 -2.524080 40 1 0 -5.986096 -1.444431 0.944385 41 1 0 -5.195995 -0.299738 -3.123042 42 1 0 -3.543993 2.261830 2.296345 43 1 0 3.083542 -1.339281 3.204860 44 1 0 -2.698153 4.503503 -1.110956 45 1 0 5.101943 -0.923800 2.286696 46 1 0 3.099300 -0.127465 -1.429591 47 1 0 7.236927 -0.227535 1.298187 48 1 0 5.255653 0.571159 -2.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329915 8.709043 3.119501 4.804415 7 N 5.922093 4.727467 6.523665 2.775371 1.349415 8 N 7.145110 4.948470 6.340051 4.780372 2.188069 9 N 9.346511 12.841561 15.776957 9.537486 11.084834 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377391 2.814714 5.019897 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251824 9.965666 4.387432 5.650164 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946307 3.793656 6.066198 4.199684 1.341154 22 C 1.711045 6.001796 10.141761 5.127947 5.860863 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183633 6.606418 25 C 7.063497 5.353430 6.575903 4.015152 2.087647 26 C 4.700493 8.715666 12.425772 6.547307 7.726311 27 C 4.971125 8.060528 11.066319 4.908031 6.696162 28 C 6.074674 9.991037 13.529664 7.470379 8.746889 29 C 6.288425 9.423011 12.287108 6.078138 7.848181 30 C 6.761766 10.313809 13.471493 7.272876 8.805571 31 C 8.186358 11.703993 14.730734 8.498299 10.043503 32 H 2.768741 2.335918 6.067362 3.302529 4.099691 33 H 3.269598 3.890121 7.435275 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948873 6.933126 2.526416 5.187009 36 H 4.785422 3.902685 5.441933 3.101070 5.164690 37 H 3.825407 4.598871 7.061579 3.844150 5.932442 38 H 5.198051 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933472 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850988 3.417571 6.092132 4.873799 2.130833 43 H 2.446577 6.811839 11.101196 6.171670 6.683346 44 H 7.998419 6.355021 7.067239 4.609480 3.128838 45 H 4.431602 8.686030 12.661362 7.040536 7.963759 46 H 4.900506 7.444315 10.145065 3.985694 6.049768 47 H 6.774614 10.846708 14.521970 8.507383 9.648282 48 H 7.112146 9.903578 12.408726 6.237559 8.161426 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693252 12.691207 0.000000 10 C 3.226063 2.969901 4.486491 10.375150 0.000000 11 C 2.493482 4.448203 5.928238 10.043064 1.560005 12 C 3.577103 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410363 4.382622 11.816238 1.533407 14 C 3.019354 5.376070 7.007813 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650956 12.916640 2.574844 17 C 5.491900 3.694712 4.702138 12.207953 2.546485 18 C 1.376248 5.983505 7.751198 6.861505 4.433053 19 C 6.846424 5.213528 5.193968 14.212602 3.864356 20 C 6.826893 4.719140 5.237662 13.560915 3.841579 21 C 6.050150 2.196917 1.323096 12.277720 3.593237 22 C 2.313746 6.462275 7.934665 7.770161 4.805990 23 C 7.388676 5.366282 5.446549 14.482741 4.329510 24 C 2.452232 6.701663 8.602788 5.392137 5.542896 25 C 6.395509 1.322853 1.352428 11.736306 4.116248 26 C 3.741234 7.872443 9.663742 4.830544 6.827995 27 C 2.827725 6.519309 8.600070 4.831874 5.607087 28 C 4.875226 8.733976 10.593267 3.508965 7.927551 29 C 4.212378 7.531708 9.628867 3.510028 6.899297 30 C 5.068370 8.585699 10.581494 2.591095 7.963285 31 C 6.462915 9.718753 11.720784 1.162525 9.281024 32 H 3.327818 4.960440 6.080937 10.933113 2.142563 33 H 2.960815 2.729207 4.163567 9.448679 2.159093 34 H 4.056046 3.300537 3.916810 11.104338 2.193421 35 H 2.787442 5.284392 7.157583 9.302813 2.826532 36 H 4.057027 5.498811 6.957189 11.052075 2.764093 37 H 3.253375 6.381020 7.967710 10.130449 3.498705 38 H 3.781095 1.923717 4.052783 9.710377 1.932044 39 H 5.263829 3.546748 4.945087 11.505354 2.707553 40 H 7.578889 6.048424 5.746321 15.052526 4.727222 41 H 7.568756 5.297090 5.826748 13.970365 4.711690 42 H 6.400991 3.226019 2.151955 12.884560 4.001866 43 H 3.357589 7.319359 8.675441 7.741401 5.824766 44 H 7.099277 2.102362 2.149127 11.899195 4.950428 45 H 4.104643 8.275071 9.908472 5.631971 7.117411 46 H 2.446323 5.786287 7.946928 5.651977 4.828358 47 H 5.842009 9.678529 11.461838 3.490787 8.905513 48 H 4.841939 7.678405 9.835747 3.492842 7.228833 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802046 2.440923 4.679927 6.166444 21 C 4.894418 2.531226 3.605669 6.109149 5.428923 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084091 2.796205 5.176931 6.524523 24 C 4.936743 5.566001 7.039516 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166251 6.698417 8.332613 6.601802 4.727229 27 C 5.216371 5.823891 7.054953 5.366534 4.118812 28 C 7.357296 7.827965 9.436258 7.675428 5.974246 29 C 6.578296 7.091310 8.324554 6.637844 5.503838 30 C 7.539263 8.004421 9.437792 7.695818 6.303773 31 C 8.913465 9.327057 10.736868 9.001209 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761542 1.089995 2.830886 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615282 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083810 2.871087 3.914097 6.384884 5.612517 43 H 4.945662 5.448417 7.188406 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352980 6.869421 8.599124 6.910981 4.857613 46 H 4.562625 5.229492 6.210429 4.602997 3.710320 47 H 8.297150 8.727950 10.419704 8.651779 6.871305 48 H 7.041769 7.527625 8.575408 6.965494 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287119 6.820678 4.493858 4.968095 22 C 6.653922 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160177 25 C 4.871493 4.318853 7.248291 5.537533 5.044198 26 C 9.122913 9.148628 2.509622 10.487869 10.513873 27 C 8.113217 7.573733 2.480287 9.413064 8.944082 28 C 10.318477 10.142679 3.778292 11.675644 11.520577 29 C 9.433828 8.741762 3.759709 10.716426 10.101452 30 C 10.463311 9.965835 4.270439 11.784955 11.338931 31 C 11.808581 11.183245 5.698989 13.115598 12.546371 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620967 5.466217 5.743501 34 H 2.891719 4.126244 4.777547 4.168835 5.120369 35 H 4.553597 3.838179 4.086075 5.572320 4.988963 36 H 3.356479 2.997682 5.341053 4.137353 3.839466 37 H 4.534305 4.626661 4.294585 5.495206 5.570966 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665855 4.780474 7.093617 4.351196 5.340934 43 H 7.572338 8.327944 2.219235 8.914227 9.580807 44 H 5.757950 4.867452 7.953632 6.318821 5.497746 45 H 9.245029 9.539581 2.743360 10.613053 10.879467 46 H 7.351383 6.614969 2.666938 8.605729 7.973193 47 H 11.249343 11.172316 4.654271 12.615570 12.549185 48 H 9.774619 8.825213 4.627522 11.001990 10.151086 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816105 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589255 7.943991 0.000000 26 C 8.863094 3.026008 11.097045 1.402628 9.064761 27 C 7.977566 3.773728 9.755362 1.402182 7.751284 28 C 9.901563 4.408749 12.200892 2.424060 9.890193 29 C 9.114522 4.955436 10.989115 2.424701 8.696910 30 C 10.019984 5.215675 12.157196 2.801043 9.726774 31 C 11.246987 6.620588 13.427233 4.229613 10.804077 32 H 4.930569 4.211799 4.837612 5.685544 6.023353 33 H 3.203506 3.816097 6.126254 4.646960 3.869982 34 H 2.644977 4.592453 5.110264 6.042231 4.134003 35 H 6.390867 4.862538 5.727406 4.886714 6.512241 36 H 6.128956 5.779472 4.315675 6.388856 6.559180 37 H 6.991042 4.636390 5.931112 5.351704 7.578698 38 H 3.677385 5.656736 5.119684 5.614994 3.141403 39 H 4.677419 7.270703 3.372761 7.413553 4.267015 40 H 5.003096 8.507872 2.161972 9.978246 6.284228 41 H 5.755400 9.427339 2.144303 9.832589 5.512391 42 H 1.081213 6.934029 5.131893 8.204529 3.148262 43 H 7.602785 1.080661 9.815391 2.947047 8.461786 44 H 3.134150 8.477142 6.176377 8.508768 1.081417 45 H 9.016708 2.729470 11.340682 2.164275 9.445137 46 H 7.369773 4.037321 8.850003 2.145964 7.036974 47 H 10.756316 5.069346 13.191312 3.407429 10.805249 48 H 9.440269 5.897360 11.142500 3.408302 8.796316 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805122 6.137535 8.072388 7.516132 8.388234 33 H 5.724778 4.959230 6.827017 6.196975 7.035149 34 H 7.067307 6.504686 8.287853 7.812291 8.621904 35 H 6.224115 4.673036 7.163224 5.859154 7.011344 36 H 7.682947 6.353547 8.740546 7.592829 8.705897 37 H 6.511177 5.540316 7.606896 6.790559 7.733307 38 H 6.937324 5.272626 7.792691 6.348968 7.540687 39 H 8.799837 7.016072 9.685938 8.091625 9.375335 40 H 11.144928 10.237291 12.381633 11.568077 12.580705 41 H 11.211656 9.485818 12.145384 10.565196 11.855804 42 H 9.183164 8.526871 10.302062 9.719793 10.551053 43 H 2.918823 4.319596 4.254083 5.319526 5.296674 44 H 9.628722 8.166173 10.342576 8.990582 10.053511 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352663 3.259400 0.000000 34 H 9.983731 2.602145 1.779798 0.000000 35 H 8.252685 3.058808 4.254773 4.738210 0.000000 36 H 9.984340 2.498500 4.713487 4.524660 1.776397 37 H 9.041608 2.475765 4.854601 4.871503 1.774394 38 H 8.708380 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309881 4.524474 4.584989 3.530555 40 H 13.938092 4.492688 6.144220 4.648777 6.444185 41 H 13.000184 5.796714 6.597035 6.121140 5.549534 42 H 11.824347 4.890378 3.588092 2.544641 6.823651 43 H 6.630901 5.145047 4.654728 5.372550 5.919679 44 H 11.034044 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837133 5.914406 7.076252 6.693316 46 H 4.596625 5.569435 4.485366 6.007377 3.808865 47 H 2.673788 8.950447 7.708687 9.122354 8.184982 48 H 2.674430 8.045503 6.697110 8.343817 6.072771 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150831 4.694773 2.413518 0.000000 40 H 4.942843 6.142393 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768308 2.500100 4.298667 42 H 6.392816 7.164344 4.507441 5.345858 4.639832 43 H 6.815961 5.598577 6.650139 8.331176 9.347681 44 H 7.242557 8.325090 3.665313 4.650118 7.100205 45 H 7.997208 6.729778 7.455359 9.302936 11.181122 46 H 5.517910 4.921071 4.374379 6.001121 9.482331 47 H 9.728416 8.524051 8.818595 10.742204 13.283612 48 H 7.835714 7.199022 6.444895 8.069128 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472522 7.597211 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649131 9.214150 2.256013 10.091638 0.000000 46 H 8.468139 7.982774 4.790291 7.426834 4.295988 47 H 13.195834 11.109522 4.703402 11.264657 2.453587 48 H 10.510189 10.134622 6.341527 8.971546 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335548024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2227 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000629 -0.000002749 -0.000001894 2 9 0.000000435 -0.000002009 -0.000000266 3 9 -0.000000250 0.000001278 0.000000398 4 8 -0.000000285 0.000001292 0.000000570 5 7 0.000000070 -0.000000853 0.000002716 6 7 0.000000191 -0.000000148 -0.000001350 7 7 -0.000000217 0.000000271 0.000003413 8 7 0.000000025 -0.000000867 0.000004836 9 7 -0.000000414 0.000002067 -0.000000695 10 6 -0.000000045 0.000000059 0.000000233 11 6 0.000000067 -0.000000293 -0.000001425 12 6 0.000000176 -0.000001152 0.000001232 13 6 -0.000000061 0.000000360 0.000000299 14 6 -0.000000111 0.000000943 -0.000002415 15 6 0.000000125 -0.000001001 -0.000001426 16 6 0.000000045 -0.000000632 -0.000000205 17 6 -0.000000318 0.000001743 0.000000611 18 6 0.000000354 -0.000001057 -0.000001448 19 6 0.000000101 -0.000000374 0.000000002 20 6 -0.000000483 0.000002055 0.000000613 21 6 0.000000270 -0.000001649 0.000003574 22 6 0.000000535 -0.000002470 -0.000001870 23 6 -0.000000196 0.000000969 0.000000431 24 6 0.000000091 -0.000000418 -0.000001370 25 6 -0.000000189 0.000000267 0.000004615 26 6 0.000000155 -0.000001182 -0.000001647 27 6 -0.000000199 0.000000946 -0.000000786 28 6 0.000000147 -0.000000596 -0.000001254 29 6 -0.000000500 0.000001632 -0.000000854 30 6 -0.000000236 0.000000840 -0.000000961 31 6 0.000000051 0.000001619 -0.000001008 32 1 0.000000302 -0.000001176 -0.000001733 33 1 0.000000204 -0.000001283 0.000001273 34 1 0.000000409 -0.000002155 0.000000905 35 1 -0.000000279 0.000001784 -0.000002127 36 1 -0.000000190 0.000001375 -0.000002387 37 1 -0.000000006 0.000000609 -0.000003539 38 1 -0.000000308 0.000001353 0.000001621 39 1 -0.000000528 0.000002574 0.000000744 40 1 0.000000262 -0.000001224 -0.000000200 41 1 -0.000000643 0.000003137 0.000000851 42 1 0.000000410 -0.000002584 0.000003257 43 1 0.000000704 -0.000003342 -0.000002004 44 1 -0.000000388 0.000001082 0.000005457 45 1 0.000000530 -0.000002267 -0.000001968 46 1 -0.000000266 0.000001598 -0.000000709 47 1 0.000000321 -0.000001132 -0.000001668 48 1 -0.000000497 0.000002762 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005457 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000045 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 Trust test= 0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.23946416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. 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 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13383 D5 -2.80664 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39527 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 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0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00002 0.00002 1.24785 D32 -2.98658 -0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 0.00000 0.00000 0.00001 0.00001 -2.98952 D34 -0.82274 0.00000 0.00000 0.00001 0.00001 -0.82273 D35 1.22603 0.00000 0.00000 0.00001 0.00001 1.22604 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93882 0.00000 0.00000 0.00001 0.00001 -2.93881 D38 -0.89005 -0.00000 0.00000 0.00001 0.00001 -0.89004 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97611 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02316 0.00000 0.00000 0.00001 0.00001 1.02317 D60 -3.11750 0.00000 0.00000 0.00001 0.00001 -3.11749 D61 1.06352 0.00000 0.00000 0.00001 0.00001 1.06353 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02597 D63 1.92544 -0.00000 0.00000 0.00003 0.00003 1.92547 D64 -1.24355 0.00000 0.00000 0.00003 0.00003 -1.24352 D65 -2.17936 -0.00000 0.00000 0.00003 0.00003 -2.17933 D66 0.93484 0.00000 0.00000 0.00003 0.00003 0.93487 D67 -0.11275 -0.00000 0.00000 0.00003 0.00003 -0.11272 D68 3.00145 0.00000 0.00000 0.00003 0.00003 3.00148 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13622 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00162 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05327 -0.00000 0.00000 -0.00008 -0.00008 -3.05335 D90 0.08883 -0.00000 0.00000 -0.00008 -0.00008 0.08875 D91 0.09222 -0.00000 0.00000 -0.00009 -0.00009 0.09214 D92 -3.04886 -0.00000 0.00000 -0.00008 -0.00008 -3.04895 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01131 0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.398973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704352 2.570898 2 9 0 -3.564808 -1.109962 1.739322 3 9 0 -6.999570 -1.094696 -1.432771 4 8 0 -0.861952 0.278038 -1.256878 5 7 0 -2.124802 2.034344 0.723216 6 7 0 1.547876 -1.024387 0.235676 7 7 0 -1.821403 2.733830 -0.390153 8 7 0 -3.503504 3.733408 0.726717 9 7 0 8.642954 0.946431 -1.673406 10 6 0 -1.552117 -0.213007 -0.137317 11 6 0 -0.886027 -1.565494 0.263579 12 6 0 -1.425634 0.802105 1.021549 13 6 0 -3.028451 -0.454671 -0.474033 14 6 0 -0.803097 -2.517128 -0.931045 15 6 0 0.477272 -1.386105 0.874164 16 6 0 -3.962271 -0.887613 0.467571 17 6 0 -3.505753 -0.250994 -1.770244 18 6 0 2.648428 -0.970110 1.060235 19 6 0 -5.297764 -1.109782 0.177588 20 6 0 -4.837606 -0.460822 -2.112637 21 6 0 -3.129588 2.640741 1.372355 22 6 0 2.400710 -1.307001 2.367863 23 6 0 -5.712845 -0.887122 -1.126546 24 6 0 3.943307 -0.567493 0.493736 25 6 0 -2.678017 3.740841 -0.344534 26 6 0 5.121870 -0.592206 1.253833 27 6 0 4.010131 -0.145521 -0.841775 28 6 0 6.330813 -0.203659 0.702333 29 6 0 5.214304 0.244671 -1.404720 30 6 0 6.383934 0.218587 -0.633767 31 6 0 7.629322 0.619780 -1.207236 32 1 0 -1.530013 -2.010466 1.028540 33 1 0 -0.367193 1.031162 1.170229 34 1 0 -1.840292 0.404090 1.947687 35 1 0 -0.145412 -2.104261 -1.697334 36 1 0 -1.793431 -2.677841 -1.364730 37 1 0 -0.405347 -3.484106 -0.612466 38 1 0 -1.056709 1.232879 -1.319170 39 1 0 -2.797737 0.074409 -2.524086 40 1 0 -5.986096 -1.444393 0.944421 41 1 0 -5.196030 -0.299725 -3.123018 42 1 0 -3.543915 2.261853 2.296368 43 1 0 3.083535 -1.339380 3.204839 44 1 0 -2.698121 4.503497 -1.110963 45 1 0 5.101906 -0.923670 2.286744 46 1 0 3.099316 -0.127582 -1.429625 47 1 0 7.236885 -0.227376 1.298250 48 1 0 5.255666 0.571077 -2.438482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433132 0.000000 3 F 8.742964 4.675468 0.000000 4 O 4.601793 4.267222 6.291716 0.000000 5 N 5.064562 3.604546 6.180820 2.932605 0.000000 6 N 2.560083 5.329898 8.709046 3.119503 4.804383 7 N 5.922128 4.727458 6.523655 2.775369 1.349415 8 N 7.145134 4.948471 6.340068 4.780379 2.188069 9 N 9.346512 12.841531 15.776966 9.537478 11.084760 10 C 3.853971 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662142 2.957578 6.378896 2.404914 1.447844 13 C 5.010138 2.369816 4.135045 2.417317 2.906060 14 C 3.915715 4.091213 6.377407 2.814709 5.019898 15 C 1.747557 4.142844 7.830072 3.017322 4.300354 16 C 5.223592 1.350839 3.588784 3.734226 3.461139 17 C 6.249769 3.613636 3.610052 2.744650 3.653374 18 C 2.535651 6.251801 9.965664 4.387442 5.650137 19 C 6.530181 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108405 2.353318 4.133287 4.650508 21 C 5.946326 3.793660 6.066217 4.199690 1.341154 22 C 1.711045 6.001774 10.141753 5.127968 5.860862 23 C 7.489510 3.588443 1.338851 4.990566 4.983035 24 C 3.976363 7.630043 11.123666 5.183637 6.606373 25 C 7.063529 5.353424 6.575903 4.015155 2.087647 26 C 4.700493 8.715627 12.425765 6.547299 7.726226 27 C 4.971127 8.060516 11.066333 4.908046 6.696149 28 C 6.074674 9.990998 13.529661 7.470368 8.746800 29 C 6.288426 9.422995 12.287123 6.078146 7.848153 30 C 6.761767 10.313780 13.471500 7.272872 8.805507 31 C 8.186359 11.703963 14.730743 8.498293 10.043434 32 H 2.768735 2.335917 6.067351 3.302528 4.099694 33 H 3.269635 3.890119 7.435275 2.588982 2.072531 34 H 3.396718 2.304284 6.347598 3.352949 2.058642 35 H 4.379210 4.948889 6.933159 2.526417 5.187013 36 H 4.785411 3.902711 5.441953 3.101049 5.164689 37 H 3.825383 4.598876 7.061583 3.844149 5.932442 38 H 5.198085 4.597156 6.383424 0.976490 2.440186 39 H 6.457654 4.490856 4.495907 2.322616 3.852163 40 H 6.933456 2.570281 2.607769 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447370 42 H 5.850997 3.417583 6.092163 4.873807 2.130833 43 H 2.446576 6.811816 11.101185 6.171696 6.683356 44 H 7.998454 6.355014 7.067234 4.609481 3.128837 45 H 4.431603 8.685983 12.661349 7.040523 7.963653 46 H 4.900507 7.444316 10.145088 3.985726 6.049798 47 H 6.774614 10.846662 14.521962 8.507366 9.648172 48 H 7.112148 9.903570 12.408749 6.237572 8.161420 6 7 8 9 10 6 N 0.000000 7 N 5.086050 0.000000 8 N 6.956592 2.253001 0.000000 9 N 7.607158 10.693190 12.691109 0.000000 10 C 3.226053 2.969898 4.486497 10.375131 0.000000 11 C 2.493483 4.448200 5.928241 10.043065 1.560005 12 C 3.577070 2.425098 3.605136 10.424014 1.545775 13 C 4.665943 3.410357 4.382634 11.816229 1.533408 14 C 3.019368 5.376065 7.007822 10.088370 2.549511 15 C 1.297960 4.884288 6.486734 8.866183 2.552973 16 C 5.516719 4.293467 4.650963 12.916624 2.574844 17 C 5.491904 3.694708 4.702157 12.207960 2.546485 18 C 1.376248 5.983493 7.751166 6.861506 4.433048 19 C 6.846419 5.213518 5.193977 14.212593 3.864355 20 C 6.826899 4.719135 5.237683 13.560928 3.841580 21 C 6.050113 2.196917 1.323096 12.277625 3.593244 22 C 2.313746 6.462291 7.934659 7.770163 4.805995 23 C 7.388677 5.366273 5.446565 14.482746 4.329511 24 C 2.452232 6.701633 8.602733 5.392138 5.542886 25 C 6.395484 1.322853 1.352428 11.736227 4.116249 26 C 3.741238 7.872373 9.663636 4.830545 6.827972 27 C 2.827722 6.519312 8.600056 4.831875 5.607087 28 C 4.875228 8.733899 10.593152 3.508966 7.927527 29 C 4.212375 7.531695 9.628836 3.510029 6.899292 30 C 5.068370 8.585648 10.581413 2.591095 7.963268 31 C 6.462915 9.718696 11.720693 1.162525 9.281007 32 H 3.327820 4.960438 6.080941 10.933115 2.142562 33 H 2.960770 2.729212 4.163566 9.448607 2.159092 34 H 4.056009 3.300536 3.916810 11.104274 2.193421 35 H 2.787450 5.284392 7.157596 9.302831 2.826537 36 H 4.057036 5.498797 6.957198 11.052093 2.764087 37 H 3.253404 6.381017 7.967716 10.130499 3.498705 38 H 3.781093 1.923717 4.052789 9.710355 1.932044 39 H 5.263838 3.546748 4.945108 11.505368 2.707553 40 H 7.578882 6.048413 5.746328 15.052513 4.727223 41 H 7.568766 5.297086 5.826772 13.970388 4.711691 42 H 6.400950 3.226019 2.151955 12.884456 4.001876 43 H 3.357589 7.319387 8.675445 7.741404 5.824774 44 H 7.099256 2.102361 2.149127 11.899120 4.950427 45 H 4.104651 8.274980 9.908337 5.631970 7.117383 46 H 2.446314 5.786334 7.946967 5.651978 4.828373 47 H 5.842013 9.678431 11.461693 3.490787 8.905483 48 H 4.841935 7.678416 9.835745 3.492843 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543859 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900959 3.068353 0.000000 15 C 1.504519 2.903624 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819924 4.485905 17 C 3.567536 3.637310 1.396232 3.625461 4.913844 18 C 3.671718 4.442996 5.903101 4.274515 2.218466 19 C 4.436045 4.400111 2.450217 4.838566 5.823454 20 C 4.741485 4.802048 2.440923 4.679938 6.166446 21 C 4.894422 2.531226 3.605683 6.109159 5.428915 22 C 3.911198 4.571848 6.186972 4.755163 2.436597 23 C 5.068610 5.084091 2.796205 5.176946 6.524521 24 C 4.936745 5.565960 7.039511 5.325358 3.581655 25 C 5.633669 3.474309 4.212113 6.559078 6.142202 26 C 6.166257 6.698348 8.332597 6.601837 4.727232 27 C 5.216368 5.823875 7.054959 5.366531 4.118810 28 C 7.357301 7.827894 9.436241 7.675463 5.974249 29 C 6.578294 7.091282 8.324557 6.637847 5.503836 30 C 7.539265 8.004368 9.437785 7.695838 6.303773 31 C 8.913467 9.327001 10.736859 9.001231 7.714119 32 H 1.094479 2.814516 2.631263 2.150602 2.107807 33 H 2.798898 1.093101 3.463176 4.146773 2.577587 34 H 2.761540 1.089994 2.830886 4.230411 3.119030 35 H 2.164246 4.180700 3.539707 1.090966 2.741548 36 H 2.170734 4.235519 2.694642 1.093011 3.440541 37 H 2.163234 4.699212 4.009653 1.093044 2.718583 38 H 3.219491 2.408452 2.729441 3.778560 3.744715 39 H 3.756993 3.870884 2.129759 3.637642 4.940333 40 H 5.146738 5.084340 3.426256 5.615301 6.464012 41 H 5.625597 5.710285 3.426300 5.386973 7.024531 42 H 5.083816 2.871087 3.914119 6.384899 5.612504 43 H 4.945661 5.448423 7.188406 5.796425 3.496690 44 H 6.481181 4.457257 5.009813 7.274109 6.979346 45 H 6.352989 6.869337 8.599102 6.911030 4.857620 46 H 4.562619 5.229507 6.210448 4.602971 3.710316 47 H 8.297156 8.727865 10.419682 8.651823 6.871308 48 H 7.041765 7.527613 8.575418 6.965485 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637724 6.811951 0.000000 19 C 1.384555 2.782601 7.996283 0.000000 20 C 2.757868 1.391076 8.146606 2.424464 0.000000 21 C 3.736479 4.287139 6.820640 4.493871 4.968117 22 C 6.653910 7.288716 1.372863 8.006416 8.554771 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912100 7.791937 1.469604 9.262367 9.160185 25 C 4.871490 4.318860 7.248272 5.537530 5.044203 26 C 9.122888 9.148626 2.509624 10.487849 10.513874 27 C 8.113216 7.573751 2.480287 9.413067 8.944102 28 C 10.318453 10.142677 3.778293 11.675625 11.520580 29 C 9.433825 8.741778 3.759709 10.716427 10.101472 30 C 10.463297 9.965842 4.270439 11.784945 11.338942 31 C 11.808566 11.183252 5.698990 13.115589 12.546383 32 H 2.737035 3.851297 4.306125 3.966271 4.817527 33 H 4.135216 4.487858 3.620933 5.466216 5.743502 34 H 2.891718 4.126246 4.777510 4.168833 5.120370 35 H 4.553620 3.838204 4.086076 5.572347 4.988993 36 H 3.356502 2.997677 5.341059 4.137378 3.839471 37 H 4.534309 4.626660 4.294606 5.495211 5.570967 38 H 4.016369 2.898821 4.923695 5.070986 4.218221 39 H 3.351364 1.084183 6.602960 3.866715 2.148680 40 H 2.152501 3.865968 8.648315 1.083420 3.410579 41 H 3.841888 2.165504 8.915410 3.400080 1.084108 42 H 3.665877 4.780501 7.093568 4.351223 5.340966 43 H 7.572325 8.327950 2.219236 8.914210 9.580809 44 H 5.757944 4.867454 7.953619 6.318814 5.497746 45 H 9.244998 9.539572 2.743363 10.613026 10.879461 46 H 7.351395 6.614997 2.666937 8.605743 7.973223 47 H 11.249312 11.172309 4.654272 12.615544 12.549182 48 H 9.774624 8.825237 4.627522 11.001999 10.151114 21 22 23 24 25 21 C 0.000000 22 C 6.867306 0.000000 23 C 5.036223 8.844035 0.000000 24 C 7.816046 2.537485 9.796365 0.000000 25 C 2.088503 7.657106 5.589255 7.943952 0.000000 26 C 8.862988 3.026006 11.097037 1.402629 9.064674 27 C 7.977545 3.773732 9.755375 1.402182 7.751283 28 C 9.901450 4.408749 12.200886 2.424060 9.890098 29 C 9.114484 4.955440 10.989127 2.424701 8.696892 30 C 10.019903 5.215677 12.157199 2.801043 9.726710 31 C 11.246898 6.620590 13.427237 4.229613 10.804005 32 H 4.930575 4.211796 4.837601 5.685545 6.023353 33 H 3.203502 3.816100 6.126254 4.646908 3.869984 34 H 2.644976 4.592437 5.110264 6.042182 4.134002 35 H 6.390879 4.862528 5.727437 4.886724 6.512249 36 H 6.128969 5.779470 4.315693 6.388868 6.559175 37 H 6.991048 4.636389 5.931116 5.351739 7.578699 38 H 3.677391 5.656762 5.119679 5.614992 3.141406 39 H 4.677439 7.270716 3.372761 7.413567 4.267025 40 H 5.003108 8.507853 2.161972 9.978232 6.284222 41 H 5.755424 9.427345 2.144303 9.832604 5.512399 42 H 1.081213 6.934003 5.131924 8.204461 3.148261 43 H 7.602779 1.080661 9.815383 2.947049 8.461807 44 H 3.134150 8.477158 6.176373 8.508735 1.081417 45 H 9.016575 2.729466 11.340667 2.164276 9.445025 46 H 7.369799 4.037325 8.850025 2.145964 7.037023 47 H 10.756177 5.069345 13.191301 3.407429 10.805127 48 H 9.440258 5.897364 11.142520 3.408303 8.796326 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788048 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805128 6.137532 8.072394 7.516129 8.388236 33 H 5.724694 4.959205 6.826931 6.196937 7.035083 34 H 7.067230 6.504662 8.287775 7.812257 8.621845 35 H 6.224143 4.673027 7.163251 5.859151 7.011359 36 H 7.682977 6.353540 8.740576 7.592827 8.705912 37 H 6.511243 5.540323 7.606962 6.790576 7.733352 38 H 6.937300 5.272644 7.792663 6.348975 7.540672 39 H 8.799842 7.016097 9.685945 8.091648 9.375349 40 H 11.144903 10.237291 12.381610 11.568075 12.580692 41 H 11.211665 9.485845 12.145395 10.565224 11.855825 42 H 9.183047 8.526840 10.301939 9.719746 10.550962 43 H 2.918819 4.319602 4.254081 5.319532 5.296677 44 H 9.628640 8.166180 10.342486 8.990571 10.053452 45 H 1.084976 3.403692 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146710 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352594 3.259406 0.000000 34 H 9.983669 2.602149 1.779798 0.000000 35 H 8.252702 3.058808 4.254760 4.738208 0.000000 36 H 9.984357 2.498504 4.713478 4.524665 1.776397 37 H 9.041656 2.475761 4.854597 4.871500 1.774395 38 H 8.708361 4.031755 2.590990 3.460238 3.479939 39 H 10.524024 4.309871 4.524476 4.584991 3.530574 40 H 13.938079 4.492682 6.144220 4.648776 6.444213 41 H 13.000206 5.796702 6.597037 6.121142 5.549564 42 H 11.824249 4.890388 3.588085 2.544640 6.823666 43 H 6.630904 5.145042 4.654743 5.372541 5.919666 44 H 11.033975 6.955118 4.763840 5.186169 7.107927 45 H 4.580171 6.837145 5.914306 7.076159 6.693356 46 H 4.596625 5.569427 4.485377 6.007382 3.808830 47 H 2.673788 8.950455 7.708587 9.122262 8.185019 48 H 2.674431 8.045498 6.697090 8.343799 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979770 4.813902 0.000000 39 H 3.150812 4.694769 2.413515 0.000000 40 H 4.942874 6.142400 6.049007 4.950044 0.000000 41 H 4.508291 6.276447 4.768303 2.500101 4.298667 42 H 6.392840 7.164354 4.507449 5.345883 4.639857 43 H 6.815955 5.598569 6.650173 8.331191 9.347659 44 H 7.242546 8.325090 3.665314 4.650124 7.100196 45 H 7.997253 6.729865 7.455325 9.302936 11.181090 46 H 5.517881 4.921043 4.374426 6.001157 9.482341 47 H 9.728456 8.524133 8.818557 10.742205 13.283582 48 H 7.835699 7.199021 6.444914 8.069158 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217790 0.000000 43 H 10.472529 7.597190 0.000000 44 H 5.775713 4.165362 9.284014 0.000000 45 H 11.649134 9.214004 2.255999 10.091531 0.000000 46 H 8.468174 7.982790 4.790298 7.426892 4.295989 47 H 13.195841 11.109372 4.703397 11.264538 2.453585 48 H 10.510225 10.134601 6.341535 8.971564 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481081 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758327 0.0625381 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3340130026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2472 687. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000658 -0.000002511 -0.000001563 2 9 0.000000373 -0.000002025 -0.000000277 3 9 -0.000000433 0.000001260 0.000000306 4 8 -0.000000369 0.000001350 0.000000691 5 7 0.000000023 -0.000000700 0.000002698 6 7 -0.000000501 -0.000000279 -0.000001022 7 7 -0.000000420 0.000000580 0.000003563 8 7 0.000000296 -0.000000994 0.000004885 9 7 -0.000000543 0.000001940 -0.000000631 10 6 -0.000000078 0.000000134 0.000000178 11 6 0.000000344 -0.000000405 -0.000001486 12 6 0.000000302 -0.000001345 0.000001151 13 6 -0.000000013 0.000000360 0.000000506 14 6 -0.000000187 0.000001181 -0.000002277 15 6 0.000000587 -0.000000917 -0.000002155 16 6 0.000000642 -0.000000537 -0.000000049 17 6 -0.000000516 0.000001781 0.000000365 18 6 0.000000519 -0.000000991 -0.000001472 19 6 -0.000000514 -0.000000445 -0.000000329 20 6 -0.000000187 0.000002118 0.000000536 21 6 0.000000014 -0.000001724 0.000003579 22 6 0.000000378 -0.000002626 -0.000001871 23 6 -0.000000019 0.000000920 0.000000681 24 6 0.000000034 -0.000000461 -0.000001400 25 6 -0.000000010 0.000000216 0.000004184 26 6 0.000000349 -0.000001127 -0.000001710 27 6 -0.000000115 0.000000999 -0.000000714 28 6 0.000000133 -0.000000425 -0.000002007 29 6 0.000000038 0.000001703 -0.000000602 30 6 -0.000000146 0.000000779 -0.000000820 31 6 -0.000000308 0.000001617 -0.000000886 32 1 0.000000207 -0.000001274 -0.000001695 33 1 0.000000249 -0.000001255 0.000001277 34 1 0.000000384 -0.000002180 0.000000957 35 1 -0.000000306 0.000001743 -0.000002121 36 1 -0.000000249 0.000001310 -0.000002436 37 1 0.000000057 0.000000580 -0.000003588 38 1 -0.000000269 0.000001219 0.000001742 39 1 -0.000000600 0.000002581 0.000000753 40 1 0.000000337 -0.000001231 -0.000000109 41 1 -0.000000609 0.000003131 0.000000937 42 1 0.000000384 -0.000002680 0.000003287 43 1 0.000000735 -0.000003352 -0.000001929 44 1 -0.000000447 0.000001134 0.000005502 45 1 0.000000502 -0.000002325 -0.000001895 46 1 -0.000000382 0.000001627 -0.000000747 47 1 0.000000223 -0.000001195 -0.000001671 48 1 -0.000000545 0.000002736 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005502 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000098 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= -9.32D-11 DEPred=-2.40D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.05918326D-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: 0.41147 0.58853 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.299058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704291 2.570919 2 9 0 -3.564818 -1.109977 1.739315 3 9 0 -6.999554 -1.094723 -1.432807 4 8 0 -0.861948 0.278057 -1.256856 5 7 0 -2.124829 2.034348 0.723228 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821419 2.733843 -0.390132 8 7 0 -3.503548 3.733397 0.726714 9 7 0 8.642969 0.946369 -1.673438 10 6 0 -1.552119 -0.212997 -0.137304 11 6 0 -0.886021 -1.565480 0.263593 12 6 0 -1.425653 0.802113 1.021566 13 6 0 -3.028448 -0.454670 -0.474032 14 6 0 -0.803087 -2.517113 -0.931031 15 6 0 0.477276 -1.386081 0.874177 16 6 0 -3.962272 -0.887625 0.467562 17 6 0 -3.505741 -0.250990 -1.770246 18 6 0 2.648434 -0.970091 1.060240 19 6 0 -5.297762 -1.109803 0.177566 20 6 0 -4.837589 -0.460827 -2.112651 21 6 0 -3.129633 2.640730 1.372353 22 6 0 2.400714 -1.306952 2.367875 23 6 0 -5.712833 -0.887140 -1.126569 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678044 3.740844 -0.344523 26 6 0 5.121886 -0.592241 1.253816 27 6 0 4.010133 -0.145501 -0.841772 28 6 0 6.330830 -0.203710 0.702309 29 6 0 5.214307 0.244676 -1.404724 30 6 0 6.383946 0.218557 -0.633785 31 6 0 7.629335 0.619733 -1.207261 32 1 0 -1.530004 -2.010456 1.028555 33 1 0 -0.367216 1.031180 1.170256 34 1 0 -1.840317 0.404094 1.947699 35 1 0 -0.145412 -2.104238 -1.697324 36 1 0 -1.793422 -2.677840 -1.364710 37 1 0 -0.405321 -3.484086 -0.612455 38 1 0 -1.056707 1.232898 -1.319145 39 1 0 -2.797722 0.074424 -2.524081 40 1 0 -5.986096 -1.444424 0.944393 41 1 0 -5.196006 -0.299728 -3.123034 42 1 0 -3.543972 2.261832 2.296356 43 1 0 3.083538 -1.339311 3.204853 44 1 0 -2.698144 4.503504 -1.110949 45 1 0 5.101926 -0.923726 2.286721 46 1 0 3.099312 -0.127534 -1.429612 47 1 0 7.236909 -0.227456 1.298216 48 1 0 5.255665 0.571097 -2.438481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064539 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922099 4.727466 6.523662 2.775370 1.349415 8 N 7.145113 4.948473 6.340057 4.780374 2.188069 9 N 9.346512 12.841554 15.776961 9.537486 11.084817 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662121 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915727 4.091203 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387435 5.650156 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793659 6.066203 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183635 6.606406 25 C 7.063503 5.353430 6.575905 4.015152 2.087647 26 C 4.700494 8.715652 12.425769 6.547302 7.726278 27 C 4.971126 8.060528 11.066326 4.908042 6.696172 28 C 6.074675 9.991024 13.529663 7.470374 8.746857 29 C 6.288426 9.423010 12.287115 6.078146 7.848186 30 C 6.761767 10.313802 13.471496 7.272877 8.805556 31 C 8.186359 11.703986 14.730738 8.498300 10.043487 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269605 3.890121 7.435275 2.588982 2.072530 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526414 5.187009 36 H 4.785420 3.902693 5.441940 3.101065 5.164690 37 H 3.825403 4.598874 7.061582 3.844149 5.932442 38 H 5.198057 4.597158 6.383429 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417576 6.092140 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683347 44 H 7.998425 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686012 12.661357 7.040527 7.963711 46 H 4.900507 7.444322 10.145076 3.985716 6.049802 47 H 6.774614 10.846691 14.521967 8.507374 9.648238 48 H 7.112147 9.903581 12.408736 6.237572 8.161445 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956616 2.253000 0.000000 9 N 7.607158 10.693239 12.691183 0.000000 10 C 3.226061 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577095 2.425098 3.605136 10.424059 1.545775 13 C 4.665946 3.410362 4.382626 11.816237 1.533407 14 C 3.019358 5.376068 7.007816 10.088352 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650960 12.916637 2.574844 17 C 5.491902 3.694710 4.702144 12.207957 2.546485 18 C 1.376248 5.983501 7.751188 6.861506 4.433052 19 C 6.846423 5.213526 5.193973 14.212601 3.864356 20 C 6.826895 4.719139 5.237669 13.560920 3.841579 21 C 6.050140 2.196917 1.323096 12.277697 3.593239 22 C 2.313746 6.462278 7.934660 7.770162 4.805991 23 C 7.388677 5.366280 5.446555 14.482744 4.329510 24 C 2.452232 6.701656 8.602772 5.392138 5.542894 25 C 6.395503 1.322852 1.352428 11.736288 4.116249 26 C 3.741236 7.872413 9.663700 4.830544 6.827985 27 C 2.827723 6.519325 8.600082 4.831875 5.607092 28 C 4.875227 8.733946 10.593224 3.508965 7.927542 29 C 4.212376 7.531719 9.628874 3.510029 6.899300 30 C 5.068370 8.585688 10.581474 2.591095 7.963282 31 C 6.462915 9.718741 11.720762 1.162525 9.281021 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960803 2.729208 4.163566 9.448662 2.159093 34 H 4.056037 3.300537 3.916810 11.104323 2.193421 35 H 2.787445 5.284390 7.157585 9.302818 2.826532 36 H 4.057029 5.498808 6.957193 11.052079 2.764092 37 H 3.253381 6.381018 7.967712 10.130457 3.498705 38 H 3.781094 1.923716 4.052784 9.710373 1.932044 39 H 5.263833 3.546747 4.945093 11.505360 2.707553 40 H 7.578887 6.048421 5.746325 15.052524 4.727222 41 H 7.568759 5.297088 5.826755 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884535 4.001869 43 H 3.357589 7.319365 8.675439 7.741403 5.824767 44 H 7.099272 2.102362 2.149127 11.899179 4.950428 45 H 4.104647 8.275026 9.908411 5.631971 7.117398 46 H 2.446318 5.786328 7.946968 5.651978 4.828372 47 H 5.842011 9.678487 11.461779 3.490787 8.905500 48 H 4.841937 7.678432 9.835772 3.492843 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741485 4.802046 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166254 6.698391 8.332606 6.601817 4.727230 27 C 5.216369 5.823897 7.054959 5.366526 4.118810 28 C 7.357298 7.827940 9.436251 7.675441 5.974247 29 C 6.578294 7.091312 8.324559 6.637838 5.503837 30 C 7.539264 8.004409 9.437791 7.695822 6.303773 31 C 8.913466 9.327044 10.736867 9.001214 7.714118 32 H 1.094479 2.814514 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170735 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083813 2.871087 3.914103 6.384888 5.612513 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009816 7.274110 6.979344 45 H 6.352985 6.869384 8.599114 6.911005 4.857617 46 H 4.562622 5.229516 6.210442 4.602976 3.710318 47 H 8.297153 8.727917 10.419694 8.651797 6.871306 48 H 7.041767 7.527636 8.575417 6.965480 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287124 6.820667 4.493863 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912109 7.791933 1.469603 9.262374 9.160180 25 C 4.871494 4.318855 7.248285 5.537534 5.044200 26 C 9.122903 9.148626 2.509623 10.487862 10.513873 27 C 8.113220 7.573742 2.480287 9.413068 8.944091 28 C 10.318469 10.142678 3.778293 11.675638 11.520577 29 C 9.433831 8.741770 3.759709 10.716429 10.101461 30 C 10.463308 9.965838 4.270439 11.784953 11.338935 31 C 11.808578 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620957 5.466217 5.743501 34 H 2.891718 4.126244 4.777536 4.168834 5.120369 35 H 4.553603 3.838185 4.086077 5.572327 4.988970 36 H 3.356486 2.997682 5.341055 4.137361 3.839468 37 H 4.534307 4.626661 4.294590 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218226 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780481 7.093603 4.351204 5.340943 43 H 7.572333 8.327945 2.219235 8.914221 9.580806 44 H 5.757950 4.867454 7.953628 6.318822 5.497747 45 H 9.245016 9.539576 2.743361 10.613043 10.879463 46 H 7.351393 6.614983 2.666938 8.605738 7.973207 47 H 11.249331 11.172312 4.654271 12.615560 12.549182 48 H 9.774626 8.825226 4.627522 11.001997 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816089 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589256 7.943981 0.000000 26 C 8.863053 3.026007 11.097042 1.402629 9.064724 27 C 7.977574 3.773730 9.755369 1.402182 7.751300 28 C 9.901523 4.408750 12.200890 2.424060 9.890156 29 C 9.114525 4.955438 10.989121 2.424701 8.696921 30 C 10.019964 5.215676 12.157198 2.801044 9.726759 31 C 11.246965 6.620589 13.427235 4.229613 10.804060 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816096 6.126254 4.646947 3.869982 34 H 2.644976 4.592447 5.110264 6.042218 4.134003 35 H 6.390870 4.862537 5.727414 4.886718 6.512241 36 H 6.128960 5.779472 4.315681 6.388860 6.559180 37 H 6.991045 4.636390 5.931115 5.351711 7.578699 38 H 3.677386 5.656741 5.119683 5.614994 3.141403 39 H 4.677424 7.270707 3.372761 7.413558 4.267017 40 H 5.003101 8.507865 2.161972 9.978242 6.284228 41 H 5.755406 9.427340 2.144303 9.832594 5.512393 42 H 1.081213 6.934019 5.131901 8.204510 3.148262 43 H 7.602781 1.080661 9.815388 2.947048 8.461790 44 H 3.134150 8.477144 6.176378 8.508759 1.081417 45 H 9.016650 2.729469 11.340675 2.164275 9.445083 46 H 7.369807 4.037323 8.850014 2.145964 7.037018 47 H 10.756262 5.069346 13.191307 3.407429 10.805197 48 H 9.440289 5.897362 11.142510 3.408302 8.796345 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805125 6.137533 8.072390 7.516130 8.388234 33 H 5.724746 4.959236 6.826987 6.196976 7.035133 34 H 7.067279 6.504689 8.287827 7.812290 8.621889 35 H 6.224130 4.673027 7.163237 5.859147 7.011348 36 H 7.682960 6.353539 8.740558 7.592823 8.705900 37 H 6.511202 5.540305 7.606918 6.790551 7.733315 38 H 6.937310 5.272641 7.792678 6.348979 7.540684 39 H 8.799838 7.016084 9.685940 8.091636 9.375341 40 H 11.144919 10.237294 12.381625 11.568079 12.580702 41 H 11.211658 9.485829 12.145387 10.565207 11.855811 42 H 9.183121 8.526875 10.302019 9.719793 10.551030 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628686 8.166192 10.342540 8.990595 10.053497 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352647 3.259403 0.000000 34 H 9.983716 2.602148 1.779798 0.000000 35 H 8.252689 3.058808 4.254769 4.738209 0.000000 36 H 9.984344 2.498500 4.713485 4.524662 1.776397 37 H 9.041617 2.475764 4.854599 4.871503 1.774394 38 H 8.708377 4.031755 2.590985 3.460236 3.479936 39 H 10.524016 4.309879 4.524475 4.584989 3.530559 40 H 13.938089 4.492686 6.144220 4.648776 6.444192 41 H 13.000192 5.796711 6.597035 6.121140 5.549541 42 H 11.824323 4.890382 3.588089 2.544640 6.823655 43 H 6.630903 5.145045 4.654731 5.372546 5.919677 44 H 11.034028 6.955121 4.763838 5.186170 7.107921 45 H 4.580172 6.837139 5.914361 7.076212 6.693339 46 H 4.596625 5.569430 4.485393 6.007395 3.808840 47 H 2.673788 8.950451 7.708648 9.122319 8.185000 48 H 2.674431 8.045499 6.697122 8.343826 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413518 0.000000 40 H 4.942852 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507442 5.345864 4.639840 43 H 6.815960 5.598575 6.650147 8.331180 9.347673 44 H 7.242556 8.325090 3.665314 4.650120 7.100205 45 H 7.997230 6.729817 7.455338 9.302933 11.181109 46 H 5.517890 4.921040 4.374412 6.001139 9.482338 47 H 9.728434 8.524082 8.818575 10.742202 13.283601 48 H 7.835700 7.199003 6.444915 8.069142 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472524 7.597203 0.000000 44 H 5.775711 4.165362 9.283991 0.000000 45 H 11.649130 9.214088 2.256007 10.091584 0.000000 46 H 8.468154 7.982803 4.790295 7.426881 4.295988 47 H 13.195834 11.109465 4.703400 11.264605 2.453586 48 H 10.510203 10.134637 6.341531 8.971580 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336303714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3419 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3231 510. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000607 -0.000002764 -0.000001889 2 9 0.000000388 -0.000001983 -0.000000438 3 9 -0.000000238 0.000001275 0.000000395 4 8 -0.000000220 0.000001254 0.000000524 5 7 0.000000123 -0.000000951 0.000002733 6 7 0.000000208 -0.000000164 -0.000001343 7 7 -0.000000139 0.000000371 0.000003259 8 7 0.000000133 -0.000000985 0.000004765 9 7 -0.000000212 0.000002125 -0.000000794 10 6 0.000000001 0.000000080 0.000000151 11 6 0.000000141 -0.000000378 -0.000001410 12 6 0.000000167 -0.000001174 0.000001251 13 6 -0.000000050 0.000000375 0.000000368 14 6 -0.000000109 0.000000915 -0.000002432 15 6 0.000000136 -0.000000969 -0.000001398 16 6 0.000000004 -0.000000721 0.000000164 17 6 -0.000000437 0.000001756 0.000000418 18 6 0.000000353 -0.000001073 -0.000001406 19 6 0.000000137 -0.000000360 -0.000000041 20 6 -0.000000514 0.000002047 0.000000636 21 6 0.000000073 -0.000001411 0.000003565 22 6 0.000000558 -0.000002436 -0.000001923 23 6 -0.000000142 0.000000994 0.000000400 24 6 0.000000142 -0.000000414 -0.000001317 25 6 -0.000000303 0.000000265 0.000004782 26 6 0.000000177 -0.000001194 -0.000001639 27 6 -0.000000141 0.000000991 -0.000000858 28 6 0.000000138 -0.000000538 -0.000001477 29 6 -0.000000238 0.000001645 -0.000000714 30 6 0.000000081 0.000000969 -0.000001188 31 6 -0.000000758 0.000001359 -0.000000621 32 1 0.000000266 -0.000001161 -0.000001717 33 1 0.000000265 -0.000001284 0.000001269 34 1 0.000000375 -0.000002190 0.000000943 35 1 -0.000000272 0.000001800 -0.000002129 36 1 -0.000000208 0.000001382 -0.000002382 37 1 -0.000000016 0.000000633 -0.000003531 38 1 -0.000000355 0.000001398 0.000001642 39 1 -0.000000485 0.000002585 0.000000736 40 1 0.000000267 -0.000001222 -0.000000199 41 1 -0.000000629 0.000003133 0.000000869 42 1 0.000000425 -0.000002604 0.000003261 43 1 0.000000690 -0.000003343 -0.000002021 44 1 -0.000000374 0.000001038 0.000005479 45 1 0.000000526 -0.000002259 -0.000001998 46 1 -0.000000275 0.000001597 -0.000000708 47 1 0.000000279 -0.000001147 -0.000001653 48 1 -0.000000544 0.000002737 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005479 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000045 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= 6.82D-11 DEPred=-3.30D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.22657773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65098 0.34902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 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 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.040826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704301 2.570913 2 9 0 -3.564816 -1.109977 1.739315 3 9 0 -6.999557 -1.094717 -1.432801 4 8 0 -0.861950 0.278058 -1.256859 5 7 0 -2.124825 2.034347 0.723229 6 7 0 1.547881 -1.024381 0.235679 7 7 0 -1.821418 2.733842 -0.390131 8 7 0 -3.503544 3.733396 0.726721 9 7 0 8.642969 0.946373 -1.673433 10 6 0 -1.552119 -0.212997 -0.137306 11 6 0 -0.886022 -1.565482 0.263588 12 6 0 -1.425650 0.802111 1.021565 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803087 -2.517112 -0.931038 15 6 0 0.477276 -1.386085 0.874172 16 6 0 -3.962271 -0.887624 0.467563 17 6 0 -3.505744 -0.250988 -1.770246 18 6 0 2.648433 -0.970094 1.060238 19 6 0 -5.297762 -1.109800 0.177569 20 6 0 -4.837593 -0.460823 -2.112649 21 6 0 -3.129627 2.640729 1.372358 22 6 0 2.400712 -1.306961 2.367872 23 6 0 -5.712836 -0.887136 -1.126565 24 6 0 3.943315 -0.567492 0.493733 25 6 0 -2.678042 3.740844 -0.344519 26 6 0 5.121881 -0.592220 1.253823 27 6 0 4.010137 -0.145521 -0.841778 28 6 0 6.330825 -0.203687 0.702317 29 6 0 5.214312 0.244657 -1.404729 30 6 0 6.383945 0.218559 -0.633782 31 6 0 7.629335 0.619737 -1.207257 32 1 0 -1.530005 -2.010459 1.028548 33 1 0 -0.367212 1.031177 1.170253 34 1 0 -1.840313 0.404090 1.947698 35 1 0 -0.145412 -2.104237 -1.697330 36 1 0 -1.793422 -2.677837 -1.364718 37 1 0 -0.405323 -3.484086 -0.612464 38 1 0 -1.056709 1.232898 -1.319146 39 1 0 -2.797726 0.074426 -2.524082 40 1 0 -5.986095 -1.444421 0.944398 41 1 0 -5.196011 -0.299723 -3.123031 42 1 0 -3.543964 2.261831 2.296362 43 1 0 3.083537 -1.339325 3.204850 44 1 0 -2.698144 4.503505 -1.110943 45 1 0 5.101918 -0.923686 2.286734 46 1 0 3.099320 -0.127571 -1.429624 47 1 0 7.236900 -0.227416 1.298231 48 1 0 5.255673 0.571063 -2.438490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433136 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064541 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329908 8.709046 3.119504 4.804404 7 N 5.922103 4.727464 6.523660 2.775370 1.349415 8 N 7.145114 4.948471 6.340057 4.780374 2.188069 9 N 9.346512 12.841551 15.776963 9.537487 11.084813 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915726 4.091205 6.377399 2.814711 5.019897 15 C 1.747558 4.142851 7.830074 3.017315 4.300357 16 C 5.223594 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251814 9.965666 4.387438 5.650153 19 C 6.530186 2.332842 2.342995 4.864172 4.500103 20 C 7.395309 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793658 6.066204 4.199686 1.341154 22 C 1.711045 6.001784 10.141757 5.127955 5.860860 23 C 7.489513 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630058 11.123666 5.183637 6.606403 25 C 7.063506 5.353429 6.575903 4.015153 2.087647 26 C 4.700494 8.715645 12.425768 6.547300 7.726263 27 C 4.971126 8.060529 11.066330 4.908049 6.696181 28 C 6.074675 9.991018 13.529662 7.470372 8.746843 29 C 6.288426 9.423010 12.287119 6.078152 7.848193 30 C 6.761767 10.313799 13.471498 7.272878 8.805552 31 C 8.186359 11.703982 14.730740 8.498301 10.043483 32 H 2.768738 2.335918 6.067357 3.302529 4.099693 33 H 3.269608 3.890120 7.435274 2.588982 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379224 4.948879 6.933139 2.526414 5.187009 36 H 4.785419 3.902697 5.441943 3.101062 5.164690 37 H 3.825402 4.598875 7.061583 3.844149 5.932442 38 H 5.198061 4.597157 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322617 3.852157 40 H 6.933462 2.570280 2.607771 5.836894 5.201936 41 H 8.350778 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417576 6.092141 4.873801 2.130833 43 H 2.446576 6.811827 11.101190 6.171680 6.683348 44 H 7.998428 6.355020 7.067237 4.609480 3.128838 45 H 4.431604 8.686003 12.661354 7.040523 7.963688 46 H 4.900507 7.444326 10.145082 3.985729 6.049823 47 H 6.774614 10.846683 14.521965 8.507371 9.648218 48 H 7.112147 9.903583 12.408742 6.237580 8.161460 6 7 8 9 10 6 N 0.000000 7 N 5.086065 0.000000 8 N 6.956613 2.253000 0.000000 9 N 7.607158 10.693237 12.691178 0.000000 10 C 3.226060 2.969900 4.486494 10.375145 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577091 2.425098 3.605136 10.424055 1.545775 13 C 4.665947 3.410361 4.382627 11.816237 1.533407 14 C 3.019359 5.376067 7.007816 10.088353 2.549511 15 C 1.297960 4.884287 6.486737 8.866182 2.552972 16 C 5.516725 4.293472 4.650959 12.916636 2.574844 17 C 5.491903 3.694710 4.702145 12.207960 2.546485 18 C 1.376248 5.983501 7.751185 6.861506 4.433051 19 C 6.846423 5.213524 5.193972 14.212601 3.864356 20 C 6.826897 4.719138 5.237670 13.560924 3.841579 21 C 6.050137 2.196917 1.323096 12.277691 3.593240 22 C 2.313746 6.462279 7.934659 7.770162 4.805991 23 C 7.388678 5.366278 5.446555 14.482746 4.329510 24 C 2.452232 6.701654 8.602768 5.392137 5.542893 25 C 6.395501 1.322852 1.352428 11.736285 4.116249 26 C 3.741237 7.872400 9.663681 4.830544 6.827981 27 C 2.827722 6.519337 8.600092 4.831874 5.607096 28 C 4.875227 8.733934 10.593207 3.508965 7.927538 29 C 4.212375 7.531729 9.628883 3.510028 6.899303 30 C 5.068370 8.585686 10.581469 2.591095 7.963281 31 C 6.462915 9.718739 11.720757 1.162525 9.281020 32 H 3.327819 4.960440 6.080940 10.933113 2.142563 33 H 2.960799 2.729209 4.163566 9.448656 2.159093 34 H 4.056032 3.300537 3.916810 11.104317 2.193421 35 H 2.787446 5.284390 7.157586 9.302818 2.826533 36 H 4.057031 5.498806 6.957194 11.052080 2.764091 37 H 3.253384 6.381018 7.967713 10.130460 3.498705 38 H 3.781096 1.923716 4.052785 9.710374 1.932044 39 H 5.263835 3.546748 4.945095 11.505364 2.707553 40 H 7.578886 6.048419 5.746324 15.052523 4.727222 41 H 7.568762 5.297088 5.826756 13.970378 4.711690 42 H 6.400976 3.226019 2.151955 12.884527 4.001870 43 H 3.357589 7.319369 8.675440 7.741404 5.824768 44 H 7.099271 2.102362 2.149127 11.899177 4.950428 45 H 4.104649 8.275005 9.908382 5.631970 7.117391 46 H 2.446316 5.786354 7.946992 5.651977 4.828381 47 H 5.842012 9.678468 11.461753 3.490787 8.905494 48 H 4.841935 7.678451 9.835791 3.492842 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819916 4.485908 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443013 5.903104 4.274511 2.218466 19 C 4.436045 4.400111 2.450218 4.838557 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166445 21 C 4.894420 2.531227 3.605674 6.109153 5.428920 22 C 3.911198 4.571847 6.186971 4.755167 2.436597 23 C 5.068610 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565987 7.039516 5.325348 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698378 8.332603 6.601824 4.727231 27 C 5.216368 5.823903 7.054963 5.366521 4.118810 28 C 7.357299 7.827929 9.436249 7.675448 5.974248 29 C 6.578294 7.091315 8.324563 6.637834 5.503836 30 C 7.539264 8.004405 9.437792 7.695823 6.303773 31 C 8.913465 9.327040 10.736867 9.001215 7.714118 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830885 4.230412 3.119039 35 H 2.164246 4.180701 3.539694 1.090966 2.741552 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778562 3.744707 39 H 3.756995 3.870882 2.129759 3.637642 4.940330 40 H 5.146737 5.084340 3.426255 5.615291 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914104 6.384889 5.612512 43 H 4.945661 5.448417 7.188404 5.796430 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869365 8.599109 6.911017 4.857618 46 H 4.562620 5.229530 6.210450 4.602964 3.710316 47 H 8.297154 8.727901 10.419690 8.651806 6.871307 48 H 7.041765 7.527645 8.575423 6.965473 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811949 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146604 2.424464 0.000000 21 C 3.736472 4.287126 6.820663 4.493862 4.968102 22 C 6.653915 7.288712 1.372863 8.006423 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791935 1.469603 9.262373 9.160182 25 C 4.871492 4.318856 7.248284 5.537532 5.044200 26 C 9.122899 9.148626 2.509623 10.487858 10.513872 27 C 8.113223 7.573748 2.480287 9.413070 8.944096 28 C 10.318465 10.142677 3.778293 11.675635 11.520578 29 C 9.433833 8.741776 3.759709 10.716432 10.101467 30 C 10.463307 9.965841 4.270439 11.784953 11.338938 31 C 11.808577 11.183251 5.698989 13.115597 12.546379 32 H 2.737039 3.851303 4.306125 3.966276 4.817533 33 H 4.135216 4.487857 3.620954 5.466216 5.743501 34 H 2.891718 4.126245 4.777531 4.168834 5.120369 35 H 4.553606 3.838187 4.086078 5.572330 4.988974 36 H 3.356489 2.997681 5.341056 4.137365 3.839469 37 H 4.534309 4.626661 4.294592 5.495211 5.570968 38 H 4.016371 2.898825 4.923690 5.070989 4.218225 39 H 3.351364 1.084183 6.602955 3.866716 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665863 4.780483 7.093597 4.351205 5.340945 43 H 7.572330 8.327946 2.219235 8.914218 9.580806 44 H 5.757948 4.867453 7.953628 6.318819 5.497746 45 H 9.245010 9.539573 2.743362 10.613037 10.879462 46 H 7.351399 6.614992 2.666938 8.605744 7.973215 47 H 11.249325 11.172310 4.654271 12.615555 12.549181 48 H 9.774630 8.825233 4.627522 11.002002 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036210 8.844038 0.000000 24 C 7.816084 2.537485 9.796366 0.000000 25 C 2.088504 7.657098 5.589255 7.943979 0.000000 26 C 8.863035 3.026007 11.097041 1.402629 9.064709 27 C 7.977582 3.773731 9.755373 1.402182 7.751313 28 C 9.901506 4.408749 12.200889 2.424060 9.890141 29 C 9.114531 4.955439 10.989125 2.424701 8.696932 30 C 10.019958 5.215677 12.157200 2.801044 9.726756 31 C 11.246959 6.620589 13.427237 4.229613 10.804058 32 H 4.930573 4.211797 4.837607 5.685544 6.023354 33 H 3.203504 3.816096 6.126253 4.646941 3.869983 34 H 2.644977 4.592443 5.110263 6.042212 4.134003 35 H 6.390871 4.862537 5.727418 4.886720 6.512242 36 H 6.128961 5.779472 4.315684 6.388861 6.559179 37 H 6.991045 4.636390 5.931116 5.351715 7.578699 38 H 3.677387 5.656744 5.119683 5.614995 3.141403 39 H 4.677426 7.270708 3.372761 7.413562 4.267018 40 H 5.003100 8.507862 2.161972 9.978240 6.284226 41 H 5.755408 9.427341 2.144303 9.832597 5.512393 42 H 1.081213 6.934015 5.131903 8.204504 3.148262 43 H 7.602780 1.080661 9.815386 2.947049 8.461792 44 H 3.134150 8.477146 6.176376 8.508758 1.081417 45 H 9.016622 2.729468 11.340672 2.164275 9.445058 46 H 7.369828 4.037324 8.850020 2.145964 7.037045 47 H 10.756237 5.069345 13.191305 3.407429 10.805175 48 H 9.440304 5.897363 11.142516 3.408302 8.796367 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724731 4.959241 6.826973 6.196979 7.035128 34 H 7.067265 6.504692 8.287814 7.812292 8.621884 35 H 6.224137 4.673021 7.163242 5.859142 7.011349 36 H 7.682967 6.353534 8.740564 7.592819 8.705901 37 H 6.511214 5.540298 7.606929 6.790545 7.733318 38 H 6.937305 5.272651 7.792673 6.348987 7.540686 39 H 8.799838 7.016091 9.685941 8.091642 9.375345 40 H 11.144915 10.237296 12.381621 11.568080 12.580702 41 H 11.211659 9.485835 12.145389 10.565213 11.855816 42 H 9.183102 8.526882 10.302001 9.719797 10.551023 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628672 8.166206 10.342527 8.990609 10.053496 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352641 3.259404 0.000000 34 H 9.983710 2.602148 1.779799 0.000000 35 H 8.252690 3.058808 4.254767 4.738209 0.000000 36 H 9.984345 2.498501 4.713484 4.524663 1.776397 37 H 9.041619 2.475764 4.854599 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479936 39 H 10.524020 4.309877 4.524475 4.584990 3.530561 40 H 13.938088 4.492685 6.144220 4.648776 6.444196 41 H 13.000196 5.796709 6.597035 6.121140 5.549545 42 H 11.824315 4.890383 3.588089 2.544640 6.823656 43 H 6.630904 5.145044 4.654732 5.372543 5.919676 44 H 11.034027 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914339 7.076193 6.693350 46 H 4.596624 5.569428 4.485409 6.007406 3.808826 47 H 2.673788 8.950452 7.708629 9.122302 8.185009 48 H 2.674430 8.045498 6.697131 8.343832 6.072747 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813902 0.000000 39 H 3.150825 4.694772 2.413518 0.000000 40 H 4.942857 6.142399 6.049010 4.950044 0.000000 41 H 4.508292 6.276449 4.768307 2.500100 4.298667 42 H 6.392826 7.164349 4.507443 5.345866 4.639840 43 H 6.815959 5.598574 6.650151 8.331182 9.347669 44 H 7.242554 8.325090 3.665314 4.650120 7.100202 45 H 7.997241 6.729837 7.455328 9.302932 11.181103 46 H 5.517879 4.921023 4.374432 6.001149 9.482343 47 H 9.728442 8.524098 8.818567 10.742202 13.283595 48 H 7.835692 7.198992 6.444929 8.069151 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217768 0.000000 43 H 10.472524 7.597200 0.000000 44 H 5.775711 4.165362 9.283995 0.000000 45 H 11.649130 9.214059 2.256004 10.091560 0.000000 46 H 8.468163 7.982821 4.790297 7.426910 4.295989 47 H 13.195835 11.109440 4.703399 11.264583 2.453585 48 H 10.510212 10.134650 6.341533 8.971604 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336688521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3120 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3274 2884. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000584 -0.000002742 -0.000001878 2 9 0.000000395 -0.000002008 -0.000000316 3 9 -0.000000279 0.000001261 0.000000397 4 8 -0.000000289 0.000001311 0.000000604 5 7 0.000000070 -0.000000839 0.000002711 6 7 -0.000000060 -0.000000266 -0.000001311 7 7 -0.000000186 0.000000292 0.000003471 8 7 -0.000000043 -0.000000901 0.000004858 9 7 -0.000000443 0.000002036 -0.000000689 10 6 -0.000000038 0.000000065 0.000000206 11 6 0.000000117 -0.000000340 -0.000001353 12 6 0.000000206 -0.000001154 0.000001263 13 6 -0.000000109 0.000000387 0.000000148 14 6 -0.000000109 0.000000958 -0.000002422 15 6 0.000000323 -0.000000905 -0.000001572 16 6 0.000000233 -0.000000629 -0.000000057 17 6 -0.000000350 0.000001740 0.000000616 18 6 0.000000189 -0.000001072 -0.000001563 19 6 0.000000015 -0.000000413 0.000000039 20 6 -0.000000357 0.000002083 0.000000629 21 6 0.000000263 -0.000001660 0.000003561 22 6 0.000000528 -0.000002481 -0.000001706 23 6 -0.000000226 0.000000991 0.000000303 24 6 0.000000113 -0.000000407 -0.000001344 25 6 -0.000000146 0.000000260 0.000004580 26 6 0.000000430 -0.000001180 -0.000001554 27 6 -0.000000183 0.000001052 -0.000001032 28 6 0.000000172 -0.000000534 -0.000001539 29 6 -0.000000237 0.000001654 -0.000000704 30 6 -0.000000153 0.000000857 -0.000000983 31 6 -0.000000221 0.000001545 -0.000000874 32 1 0.000000303 -0.000001165 -0.000001741 33 1 0.000000182 -0.000001280 0.000001272 34 1 0.000000406 -0.000002147 0.000000899 35 1 -0.000000291 0.000001774 -0.000002120 36 1 -0.000000180 0.000001373 -0.000002381 37 1 -0.000000008 0.000000614 -0.000003547 38 1 -0.000000300 0.000001339 0.000001595 39 1 -0.000000557 0.000002567 0.000000791 40 1 0.000000239 -0.000001243 -0.000000172 41 1 -0.000000656 0.000003130 0.000000869 42 1 0.000000408 -0.000002584 0.000003233 43 1 0.000000752 -0.000003334 -0.000001953 44 1 -0.000000393 0.000001097 0.000005455 45 1 0.000000497 -0.000002306 -0.000001942 46 1 -0.000000314 0.000001614 -0.000000682 47 1 0.000000257 -0.000001177 -0.000001669 48 1 -0.000000554 0.000002763 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005455 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000026 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= -7.64D-11 DEPred=-7.04D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.04373772D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10650 D14 -2.09125 -0.00000 0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00001 -0.00001 -0.03081 D16 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91895 0.00000 0.00000 -0.00001 -0.00001 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24783 D32 -2.98657 0.00000 0.00000 -0.00001 -0.00001 -2.98658 D33 -2.98953 -0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82274 D35 1.22603 -0.00000 0.00000 -0.00001 -0.00001 1.22603 D36 1.17758 -0.00000 0.00000 -0.00001 -0.00001 1.17757 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93882 D38 -0.89005 -0.00000 0.00000 -0.00001 -0.00001 -0.89005 D39 1.16861 0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05438 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12604 0.00000 0.00000 -0.00000 -0.00000 1.12604 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97612 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06562 D57 -1.06837 -0.00000 0.00000 -0.00000 -0.00000 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00000 -0.00000 3.11265 D59 1.02316 -0.00000 0.00000 -0.00000 -0.00000 1.02315 D60 -3.11750 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06352 -0.00000 0.00000 -0.00000 -0.00000 1.06351 D62 -1.02598 0.00000 0.00000 -0.00000 -0.00000 -1.02598 D63 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92544 D64 -1.24354 0.00000 0.00000 -0.00001 -0.00001 -1.24355 D65 -2.17935 0.00000 0.00000 -0.00001 -0.00001 -2.17936 D66 0.93484 -0.00000 0.00000 -0.00001 -0.00001 0.93483 D67 -0.11274 0.00000 0.00000 -0.00001 -0.00001 -0.11275 D68 3.00146 -0.00000 0.00000 -0.00001 -0.00001 3.00145 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05333 0.00000 0.00000 0.00003 0.00003 -3.05330 D90 0.08877 0.00000 0.00000 0.00003 0.00003 0.08880 D91 0.09216 0.00000 0.00000 0.00003 0.00003 0.09219 D92 -3.04893 0.00000 0.00000 0.00003 0.00003 -3.04889 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.831106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704267 2.570927 2 9 0 -3.564823 -1.109983 1.739311 3 9 0 -6.999547 -1.094732 -1.432824 4 8 0 -0.861946 0.278066 -1.256846 5 7 0 -2.124840 2.034349 0.723235 6 7 0 1.547884 -1.024378 0.235684 7 7 0 -1.821426 2.733848 -0.390121 8 7 0 -3.503567 3.733392 0.726716 9 7 0 8.642975 0.946342 -1.673452 10 6 0 -1.552120 -0.212992 -0.137297 11 6 0 -0.886019 -1.565475 0.263599 12 6 0 -1.425662 0.802116 1.021574 13 6 0 -3.028446 -0.454669 -0.474032 14 6 0 -0.803083 -2.517106 -0.931026 15 6 0 0.477279 -1.386072 0.874182 16 6 0 -3.962272 -0.887630 0.467557 17 6 0 -3.505736 -0.250987 -1.770248 18 6 0 2.648437 -0.970083 1.060242 19 6 0 -5.297761 -1.109812 0.177556 20 6 0 -4.837581 -0.460827 -2.112658 21 6 0 -3.129651 2.640725 1.372355 22 6 0 2.400716 -1.306933 2.367880 23 6 0 -5.712828 -0.887146 -1.126581 24 6 0 3.943319 -0.567491 0.493732 25 6 0 -2.678056 3.740846 -0.344516 26 6 0 5.121892 -0.592249 1.253810 27 6 0 4.010135 -0.145499 -0.841773 28 6 0 6.330836 -0.203724 0.702300 29 6 0 5.214310 0.244671 -1.404728 30 6 0 6.383950 0.218544 -0.633793 31 6 0 7.629341 0.619713 -1.207273 32 1 0 -1.530001 -2.010453 1.028560 33 1 0 -0.367226 1.031186 1.170269 34 1 0 -1.840328 0.404094 1.947705 35 1 0 -0.145412 -2.104228 -1.697321 36 1 0 -1.793418 -2.677838 -1.364702 37 1 0 -0.405311 -3.484077 -0.612451 38 1 0 -1.056706 1.232907 -1.319133 39 1 0 -2.797715 0.074431 -2.524079 40 1 0 -5.986096 -1.444437 0.944380 41 1 0 -5.195995 -0.299727 -3.123042 42 1 0 -3.543995 2.261823 2.296354 43 1 0 3.083540 -1.339285 3.204858 44 1 0 -2.698154 4.503508 -1.110939 45 1 0 5.101933 -0.923736 2.286715 46 1 0 3.099312 -0.127526 -1.429611 47 1 0 7.236916 -0.227477 1.298204 48 1 0 5.255666 0.571094 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064530 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119501 4.804416 7 N 5.922088 4.727468 6.523664 2.775370 1.349415 8 N 7.145105 4.948473 6.340053 4.780372 2.188069 9 N 9.346512 12.841564 15.776957 9.537488 11.084841 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662113 2.957581 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091199 6.377391 2.814714 5.019897 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965666 4.387432 5.650164 19 C 6.530193 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650501 21 C 5.946302 3.793659 6.066199 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127945 5.860860 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123664 5.183633 6.606420 25 C 7.063492 5.353432 6.575904 4.015152 2.087647 26 C 4.700494 8.715663 12.425770 6.547301 7.726295 27 C 4.971126 8.060535 11.066322 4.908041 6.696186 28 C 6.074675 9.991035 13.529663 7.470374 8.746878 29 C 6.288426 9.423017 12.287111 6.078147 7.848203 30 C 6.761767 10.313811 13.471494 7.272878 8.805577 31 C 8.186359 11.703996 14.730735 8.498301 10.043510 32 H 2.768741 2.335918 6.067363 3.302529 4.099692 33 H 3.269592 3.890122 7.435275 2.588982 2.072530 34 H 3.396700 2.304288 6.347598 3.352949 2.058642 35 H 4.379231 4.948872 6.933124 2.526413 5.187008 36 H 4.785423 3.902684 5.441934 3.101071 5.164691 37 H 3.825411 4.598872 7.061581 3.844149 5.932442 38 H 5.198047 4.597159 6.383431 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933471 2.570280 2.607772 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850983 3.417574 6.092133 4.873798 2.130833 43 H 2.446576 6.811839 11.101196 6.171669 6.683343 44 H 7.998414 6.355024 7.067240 4.609480 3.128838 45 H 4.431603 8.686024 12.661360 7.040526 7.963729 46 H 4.900507 7.444326 10.145071 3.985714 6.049811 47 H 6.774614 10.846703 14.521968 8.507375 9.648260 48 H 7.112147 9.903587 12.408730 6.237573 8.161462 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607158 10.693260 12.691214 0.000000 10 C 3.226064 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424079 1.545775 13 C 4.665947 3.410363 4.382624 11.816239 1.533407 14 C 3.019353 5.376069 7.007813 10.088344 2.549510 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650958 12.916642 2.574844 17 C 5.491900 3.694711 4.702139 12.207954 2.546485 18 C 1.376248 5.983505 7.751197 6.861505 4.433053 19 C 6.846425 5.213528 5.193970 14.212604 3.864356 20 C 6.826893 4.719139 5.237663 13.560915 3.841579 21 C 6.050151 2.196917 1.323096 12.277727 3.593238 22 C 2.313746 6.462272 7.934661 7.770162 4.805989 23 C 7.388677 5.366282 5.446551 14.482742 4.329510 24 C 2.452232 6.701665 8.602788 5.392137 5.542897 25 C 6.395510 1.322852 1.352428 11.736313 4.116249 26 C 3.741236 7.872426 9.663722 4.830544 6.827990 27 C 2.827724 6.519335 8.600097 4.831874 5.607096 28 C 4.875227 8.733962 10.593251 3.508965 7.927547 29 C 4.212377 7.531733 9.628894 3.510028 6.899305 30 C 5.068371 8.585705 10.581499 2.591095 7.963287 31 C 6.462915 9.718760 11.720790 1.162525 9.281027 32 H 3.327818 4.960441 6.080939 10.933112 2.142563 33 H 2.960817 2.729207 4.163567 9.448686 2.159093 34 H 4.056048 3.300537 3.916810 11.104344 2.193421 35 H 2.787443 5.284390 7.157581 9.302811 2.826530 36 H 4.057027 5.498812 6.957191 11.052073 2.764094 37 H 3.253372 6.381019 7.967711 10.130440 3.498705 38 H 3.781095 1.923716 4.052783 9.710380 1.932044 39 H 5.263830 3.546747 4.945087 11.505355 2.707553 40 H 7.578889 6.048424 5.746324 15.052528 4.727222 41 H 7.568756 5.297088 5.826748 13.970365 4.711690 42 H 6.400993 3.226019 2.151955 12.884567 4.001867 43 H 3.357589 7.319356 8.675437 7.741403 5.824765 44 H 7.099278 2.102362 2.149127 11.899203 4.950428 45 H 4.104646 8.275039 9.908434 5.631970 7.117402 46 H 2.446320 5.786334 7.946977 5.651977 4.828374 47 H 5.842011 9.678505 11.461809 3.490787 8.905506 48 H 4.841937 7.678446 9.835791 3.492842 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567537 3.637307 1.396233 3.625455 4.913840 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531227 3.605670 6.109149 5.428924 22 C 3.911198 4.571848 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566003 7.039517 5.325341 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166253 6.698406 8.332609 6.601811 4.727230 27 C 5.216369 5.823910 7.054959 5.366522 4.118811 28 C 7.357297 7.827957 9.436255 7.675434 5.974247 29 C 6.578294 7.091327 8.324560 6.637833 5.503837 30 C 7.539263 8.004426 9.437794 7.695815 6.303773 31 C 8.913465 9.327063 10.736869 9.001206 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180702 3.539684 1.090966 2.741553 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778565 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615282 6.464020 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914098 6.384884 5.612518 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352983 6.869399 8.599117 6.910998 4.857616 46 H 4.562622 5.229525 6.210441 4.602974 3.710318 47 H 8.297152 8.727935 10.419698 8.651789 6.871306 48 H 7.041767 7.527651 8.575417 6.965476 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287119 6.820678 4.493859 4.968095 22 C 6.653921 7.288710 1.372863 8.006430 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791931 1.469603 9.262377 9.160177 25 C 4.871494 4.318853 7.248290 5.537535 5.044198 26 C 9.122910 9.148625 2.509623 10.487867 10.513871 27 C 8.113223 7.573738 2.480287 9.413069 8.944086 28 C 10.318475 10.142676 3.778293 11.675642 11.520575 29 C 9.433834 8.741766 3.759709 10.716430 10.101456 30 C 10.463313 9.965836 4.270439 11.784956 11.338931 31 C 11.808583 11.183246 5.698989 13.115600 12.546371 32 H 2.737043 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891719 4.126244 4.777547 4.168835 5.120368 35 H 4.553595 3.838176 4.086077 5.572318 4.988960 36 H 3.356479 2.997683 5.341053 4.137353 3.839467 37 H 4.534306 4.626662 4.294583 5.495208 5.570968 38 H 4.016373 2.898826 4.923685 5.070991 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148679 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665857 4.780474 7.093616 4.351198 5.340935 43 H 7.572337 8.327943 2.219235 8.914226 9.580806 44 H 5.757951 4.867453 7.953631 6.318823 5.497746 45 H 9.245024 9.539575 2.743361 10.613049 10.879463 46 H 7.351393 6.614978 2.666938 8.605737 7.973200 47 H 11.249338 11.172311 4.654271 12.615566 12.549181 48 H 9.774627 8.825221 4.627522 11.001997 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816107 2.537485 9.796365 0.000000 25 C 2.088504 7.657093 5.589256 7.943992 0.000000 26 C 8.863076 3.026008 11.097044 1.402629 9.064741 27 C 7.977591 3.773730 9.755366 1.402182 7.751312 28 C 9.901550 4.408750 12.200890 2.424060 9.890176 29 C 9.114546 4.955438 10.989118 2.424701 8.696937 30 C 10.019990 5.215676 12.157197 2.801044 9.726779 31 C 11.246994 6.620589 13.427234 4.229613 10.804084 32 H 4.930571 4.211799 4.837613 5.685543 6.023354 33 H 3.203505 3.816094 6.126254 4.646963 3.869982 34 H 2.644977 4.592451 5.110264 6.042233 4.134003 35 H 6.390866 4.862541 5.727404 4.886716 6.512239 36 H 6.128957 5.779473 4.315676 6.388856 6.559182 37 H 6.991043 4.636391 5.931114 5.351700 7.578698 38 H 3.677385 5.656732 5.119685 5.614994 3.141403 39 H 4.677418 7.270702 3.372761 7.413554 4.267014 40 H 5.003098 8.507871 2.161973 9.978246 6.284229 41 H 5.755400 9.427338 2.144303 9.832589 5.512391 42 H 1.081213 6.934026 5.131893 8.204531 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461783 44 H 3.134150 8.477138 6.176379 8.508769 1.081417 45 H 9.016674 2.729470 11.340678 2.164275 9.445100 46 H 7.369817 4.037323 8.850009 2.145964 7.037024 47 H 10.756291 5.069346 13.191309 3.407429 10.805220 48 H 9.440308 5.897361 11.142505 3.408302 8.796361 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724764 4.959253 6.827008 6.196996 7.035155 34 H 7.067297 6.504703 8.287847 7.812307 8.621909 35 H 6.224126 4.673024 7.163232 5.859143 7.011343 36 H 7.682955 6.353537 8.740552 7.592820 8.705895 37 H 6.511188 5.540294 7.606903 6.790538 7.733300 38 H 6.937312 5.272642 7.792682 6.348983 7.540689 39 H 8.799834 7.016078 9.685935 8.091630 9.375336 40 H 11.144926 10.237296 12.381632 11.568081 12.580707 41 H 11.211654 9.485821 12.145382 10.565198 11.855804 42 H 9.183148 8.526894 10.302049 9.719815 10.551059 43 H 2.918823 4.319599 4.254084 5.319529 5.296676 44 H 9.628701 8.166202 10.342559 8.990611 10.053516 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352669 3.259401 0.000000 34 H 9.983737 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254773 4.738210 0.000000 36 H 9.984338 2.498499 4.713488 4.524660 1.776397 37 H 9.041600 2.475766 4.854601 4.871504 1.774394 38 H 8.708383 4.031755 2.590984 3.460235 3.479936 39 H 10.524011 4.309882 4.524474 4.584989 3.530552 40 H 13.938093 4.492688 6.144220 4.648777 6.444183 41 H 13.000184 5.796715 6.597034 6.121139 5.549531 42 H 11.824354 4.890380 3.588091 2.544640 6.823651 43 H 6.630903 5.145046 4.654726 5.372548 5.919682 44 H 11.034051 6.955122 4.763838 5.186171 7.107919 45 H 4.580171 6.837138 5.914378 7.076231 6.693335 46 H 4.596624 5.569431 4.485407 6.007406 3.808839 47 H 2.673788 8.950450 7.708669 9.122341 8.184995 48 H 2.674430 8.045499 6.697141 8.343841 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813902 0.000000 39 H 3.150834 4.694774 2.413518 0.000000 40 H 4.942842 6.142395 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500099 4.298667 42 H 6.392817 7.164346 4.507441 5.345858 4.639834 43 H 6.815961 5.598578 6.650136 8.331175 9.347680 44 H 7.242560 8.325090 3.665314 4.650118 7.100207 45 H 7.997224 6.729803 7.455339 9.302930 11.181118 46 H 5.517890 4.921034 4.374411 6.001131 9.482338 47 H 9.728426 8.524065 8.818580 10.742198 13.283608 48 H 7.835697 7.198991 6.444920 8.069136 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472521 7.597208 0.000000 44 H 5.775710 4.165363 9.283982 0.000000 45 H 11.649128 9.214117 2.256010 10.091599 0.000000 46 H 8.468145 7.982815 4.790294 7.426886 4.295988 47 H 13.195830 11.109499 4.703401 11.264626 2.453586 48 H 10.510193 10.134658 6.341530 8.971594 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334553971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3360 1641. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2319 1824. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000560 -0.000002846 -0.000001966 2 9 0.000000410 -0.000001982 -0.000000425 3 9 -0.000000175 0.000001275 0.000000439 4 8 -0.000000210 0.000001237 0.000000487 5 7 0.000000118 -0.000000972 0.000002735 6 7 0.000000362 -0.000000201 -0.000001403 7 7 -0.000000040 0.000000310 0.000003220 8 7 -0.000000015 -0.000000942 0.000004768 9 7 -0.000000318 0.000002100 -0.000000751 10 6 0.000000054 0.000000065 0.000000175 11 6 0.000000034 -0.000000334 -0.000001363 12 6 0.000000148 -0.000001126 0.000001297 13 6 -0.000000084 0.000000409 0.000000172 14 6 -0.000000077 0.000000842 -0.000002485 15 6 0.000000144 -0.000000915 -0.000001246 16 6 -0.000000081 -0.000000738 0.000000168 17 6 -0.000000378 0.000001739 0.000000525 18 6 0.000000135 -0.000001084 -0.000001527 19 6 0.000000302 -0.000000372 0.000000152 20 6 -0.000000507 0.000002051 0.000000658 21 6 0.000000166 -0.000001419 0.000003561 22 6 0.000000638 -0.000002390 -0.000001834 23 6 -0.000000290 0.000001019 0.000000188 24 6 0.000000193 -0.000000404 -0.000001277 25 6 -0.000000326 0.000000256 0.000004906 26 6 0.000000183 -0.000001216 -0.000001600 27 6 -0.000000207 0.000001001 -0.000000935 28 6 0.000000121 -0.000000638 -0.000001147 29 6 -0.000000497 0.000001635 -0.000000835 30 6 -0.000000152 0.000000914 -0.000001110 31 6 -0.000000190 0.000001518 -0.000000869 32 1 0.000000287 -0.000001130 -0.000001735 33 1 0.000000222 -0.000001298 0.000001264 34 1 0.000000388 -0.000002174 0.000000903 35 1 -0.000000272 0.000001808 -0.000002119 36 1 -0.000000190 0.000001396 -0.000002371 37 1 -0.000000038 0.000000639 -0.000003515 38 1 -0.000000370 0.000001405 0.000001635 39 1 -0.000000487 0.000002576 0.000000757 40 1 0.000000220 -0.000001234 -0.000000215 41 1 -0.000000655 0.000003133 0.000000848 42 1 0.000000426 -0.000002569 0.000003243 43 1 0.000000704 -0.000003337 -0.000002021 44 1 -0.000000356 0.000001022 0.000005464 45 1 0.000000523 -0.000002248 -0.000002019 46 1 -0.000000245 0.000001588 -0.000000679 47 1 0.000000333 -0.000001129 -0.000001661 48 1 -0.000000513 0.000002759 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000052 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 1.23D-10 DEPred=-3.83D-12 R=-3.22D+01 Trust test=-3.22D+01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.51913713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85548 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.201861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704343 2.570898 2 9 0 -3.564810 -1.109971 1.739317 3 9 0 -6.999566 -1.094696 -1.432783 4 8 0 -0.861951 0.278050 -1.256871 5 7 0 -2.124810 2.034343 0.723228 6 7 0 1.547878 -1.024385 0.235674 7 7 0 -1.821411 2.733836 -0.390135 8 7 0 -3.503521 3.733400 0.726733 9 7 0 8.642961 0.946405 -1.673416 10 6 0 -1.552117 -0.213002 -0.137314 11 6 0 -0.886025 -1.565490 0.263577 12 6 0 -1.425639 0.802104 1.021557 13 6 0 -3.028450 -0.454667 -0.474034 14 6 0 -0.803094 -2.517119 -0.931050 15 6 0 0.477274 -1.386100 0.874163 16 6 0 -3.962270 -0.887616 0.467566 17 6 0 -3.505750 -0.250986 -1.770245 18 6 0 2.648430 -0.970106 1.060233 19 6 0 -5.297763 -1.109786 0.177579 20 6 0 -4.837602 -0.460814 -2.112642 21 6 0 -3.129602 2.640731 1.372367 22 6 0 2.400710 -1.306994 2.367862 23 6 0 -5.712842 -0.887121 -1.126554 24 6 0 3.943310 -0.567493 0.493734 25 6 0 -2.678030 3.740843 -0.344515 26 6 0 5.121868 -0.592174 1.253840 27 6 0 4.010141 -0.145558 -0.841788 28 6 0 6.330811 -0.203634 0.702338 29 6 0 5.214315 0.244627 -1.404736 30 6 0 6.383939 0.218575 -0.633773 31 6 0 7.629328 0.619761 -1.207244 32 1 0 -1.530010 -2.010465 1.028537 33 1 0 -0.367199 1.031165 1.170240 34 1 0 -1.840298 0.404084 1.947692 35 1 0 -0.145410 -2.104248 -1.697338 36 1 0 -1.793428 -2.677832 -1.364735 37 1 0 -0.405342 -3.484098 -0.612475 38 1 0 -1.056711 1.232891 -1.319159 39 1 0 -2.797733 0.074423 -2.524084 40 1 0 -5.986095 -1.444403 0.944410 41 1 0 -5.196024 -0.299714 -3.123023 42 1 0 -3.543931 2.261837 2.296375 43 1 0 3.083536 -1.339373 3.204838 44 1 0 -2.698135 4.503503 -1.110940 45 1 0 5.101898 -0.923607 2.286761 46 1 0 3.099330 -0.127642 -1.429646 47 1 0 7.236879 -0.227326 1.298264 48 1 0 5.255682 0.571004 -2.438506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433133 0.000000 3 F 8.742965 4.675468 0.000000 4 O 4.601788 4.267222 6.291716 0.000000 5 N 5.064555 3.604545 6.180818 2.932605 0.000000 6 N 2.560083 5.329901 8.709046 3.119504 4.804391 7 N 5.922121 4.727458 6.523654 2.775370 1.349415 8 N 7.145128 4.948467 6.340059 4.780378 2.188069 9 N 9.346512 12.841538 15.776966 9.537482 11.084783 10 C 3.853968 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662136 2.957577 6.378895 2.404914 1.447844 13 C 5.010137 2.369816 4.135045 2.417318 2.906058 14 C 3.915718 4.091210 6.377405 2.814710 5.019898 15 C 1.747557 4.142846 7.830073 3.017320 4.300355 16 C 5.223593 1.350839 3.588784 3.734226 3.461137 17 C 6.249767 3.613637 3.610052 2.744651 3.653373 18 C 2.535651 6.251805 9.965664 4.387441 5.650142 19 C 6.530183 2.332842 2.342995 4.864172 4.500101 20 C 7.395310 4.108405 2.353318 4.133287 4.650506 21 C 5.946320 3.793656 6.066210 4.199690 1.341154 22 C 1.711045 6.001776 10.141754 5.127964 5.860861 23 C 7.489511 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630048 11.123666 5.183637 6.606384 25 C 7.063522 5.353422 6.575898 4.015155 2.087647 26 C 4.700494 8.715628 12.425764 6.547293 7.726221 27 C 4.971127 8.060526 11.066336 4.908057 6.696184 28 C 6.074675 9.991000 13.529659 7.470365 8.746800 29 C 6.288427 9.423005 12.287126 6.078157 7.848189 30 C 6.761768 10.313787 13.471500 7.272875 8.805526 31 C 8.186359 11.703970 14.730743 8.498297 10.043455 32 H 2.768736 2.335917 6.067353 3.302528 4.099692 33 H 3.269628 3.890119 7.435274 2.588982 2.072531 34 H 3.396713 2.304284 6.347598 3.352949 2.058642 35 H 4.379213 4.948887 6.933155 2.526418 5.187013 36 H 4.785414 3.902707 5.441950 3.101052 5.164688 37 H 3.825389 4.598874 7.061582 3.844150 5.932442 38 H 5.198079 4.597155 6.383423 0.976490 2.440186 39 H 6.457652 4.490856 4.495907 2.322617 3.852162 40 H 6.933458 2.570281 2.607770 5.836894 5.201934 41 H 8.350780 5.192275 2.596473 4.754001 5.447368 42 H 5.850993 3.417578 6.092154 4.873806 2.130833 43 H 2.446576 6.811819 11.101186 6.171691 6.683354 44 H 7.998447 6.355012 7.067229 4.609481 3.128837 45 H 4.431603 8.685980 12.661347 7.040512 7.963631 46 H 4.900508 7.444330 10.145093 3.985748 6.049851 47 H 6.774614 10.846662 14.521959 8.507359 9.648162 48 H 7.112149 9.903583 12.408752 6.237589 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086057 0.000000 8 N 6.956600 2.253001 0.000000 9 N 7.607157 10.693213 12.691142 0.000000 10 C 3.226055 2.969898 4.486495 10.375137 0.000000 11 C 2.493483 4.448201 5.928240 10.043064 1.560005 12 C 3.577077 2.425098 3.605136 10.424031 1.545775 13 C 4.665945 3.410358 4.382629 11.816233 1.533408 14 C 3.019365 5.376067 7.007820 10.088363 2.549511 15 C 1.297960 4.884289 6.486736 8.866183 2.552973 16 C 5.516722 4.293466 4.650958 12.916629 2.574844 17 C 5.491905 3.694708 4.702152 12.207961 2.546485 18 C 1.376248 5.983497 7.751173 6.861506 4.433049 19 C 6.846420 5.213517 5.193970 14.212597 3.864355 20 C 6.826899 4.719134 5.237676 13.560928 3.841580 21 C 6.050122 2.196917 1.323096 12.277654 3.593242 22 C 2.313746 6.462288 7.934659 7.770163 4.805994 23 C 7.388678 5.366272 5.446557 14.482747 4.329511 24 C 2.452232 6.701643 8.602747 5.392137 5.542888 25 C 6.395492 1.322853 1.352428 11.736256 4.116249 26 C 3.741239 7.872364 9.663631 4.830544 6.827969 27 C 2.827720 6.519348 8.600098 4.831874 5.607099 28 C 4.875229 8.733897 10.593154 3.508965 7.927526 29 C 4.212374 7.531734 9.628881 3.510028 6.899303 30 C 5.068370 8.585667 10.581438 2.591095 7.963274 31 C 6.462915 9.718717 11.720723 1.162525 9.281012 32 H 3.327819 4.960438 6.080939 10.933114 2.142562 33 H 2.960780 2.729211 4.163567 9.448627 2.159092 34 H 4.056016 3.300537 3.916810 11.104290 2.193421 35 H 2.787448 5.284394 7.157595 9.302824 2.826537 36 H 4.057034 5.498799 6.957194 11.052086 2.764088 37 H 3.253400 6.381018 7.967714 10.130485 3.498705 38 H 3.781096 1.923718 4.052789 9.710367 1.932043 39 H 5.263837 3.546748 4.945104 11.505368 2.707553 40 H 7.578884 6.048412 5.746321 15.052517 4.727223 41 H 7.568765 5.297085 5.826765 13.970386 4.711691 42 H 6.400958 3.226019 2.151955 12.884485 4.001874 43 H 3.357589 7.319384 8.675445 7.741406 5.824773 44 H 7.099263 2.102361 2.149127 11.899150 4.950426 45 H 4.104653 8.274955 9.908312 5.631969 7.117375 46 H 2.446311 5.786392 7.947028 5.651977 4.828392 47 H 5.842014 9.678419 11.461683 3.490787 8.905478 48 H 4.841933 7.678471 9.835808 3.492843 7.228851 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900959 3.068351 0.000000 15 C 1.504519 2.903625 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819922 4.485907 17 C 3.567536 3.637310 1.396232 3.625460 4.913843 18 C 3.671718 4.443001 5.903102 4.274514 2.218466 19 C 4.436045 4.400111 2.450217 4.838564 5.823455 20 C 4.741485 4.802047 2.440923 4.679936 6.166446 21 C 4.894421 2.531226 3.605679 6.109156 5.428916 22 C 3.911197 4.571847 6.186971 4.755164 2.436597 23 C 5.068611 5.084090 2.796205 5.176943 6.524521 24 C 4.936745 5.565969 7.039513 5.325355 3.581655 25 C 5.633669 3.474309 4.212111 6.559078 6.142203 26 C 6.166258 6.698344 8.332594 6.601843 4.727233 27 C 5.216367 5.823901 7.054967 5.366517 4.118809 28 C 7.357301 7.827894 9.436240 7.675465 5.974249 29 C 6.578293 7.091309 8.324565 6.637833 5.503836 30 C 7.539264 8.004383 9.437788 7.695833 6.303773 31 C 8.913466 9.327017 10.736863 9.001224 7.714118 32 H 1.094479 2.814514 2.631264 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146775 2.577589 34 H 2.761540 1.089995 2.830886 4.230411 3.119032 35 H 2.164246 4.180702 3.539704 1.090966 2.741549 36 H 2.170734 4.235519 2.694641 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718583 38 H 3.219491 2.408452 2.729440 3.778561 3.744714 39 H 3.756993 3.870883 2.129759 3.637641 4.940332 40 H 5.146739 5.084340 3.426256 5.615299 6.464014 41 H 5.625597 5.710285 3.426300 5.386972 7.024531 42 H 5.083814 2.871087 3.914114 6.384895 5.612506 43 H 4.945661 5.448422 7.188406 5.796426 3.496689 44 H 6.481181 4.457257 5.009811 7.274109 6.979346 45 H 6.352992 6.869320 8.599096 6.911044 4.857622 46 H 4.562616 5.229548 6.210461 4.602946 3.710314 47 H 8.297158 8.727858 10.419678 8.651830 6.871309 48 H 7.041763 7.527649 8.575429 6.965464 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637726 6.811951 0.000000 19 C 1.384555 2.782601 7.996285 0.000000 20 C 2.757869 1.391076 8.146605 2.424464 0.000000 21 C 3.736474 4.287135 6.820647 4.493865 4.968111 22 C 6.653911 7.288715 1.372863 8.006418 8.554771 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912103 7.791937 1.469604 9.262369 9.160185 25 C 4.871487 4.318857 7.248277 5.537526 5.044199 26 C 9.122888 9.148622 2.509624 10.487849 10.513871 27 C 8.113224 7.573756 2.480287 9.413073 8.944105 28 C 10.318453 10.142675 3.778294 11.675625 11.520577 29 C 9.433833 8.741783 3.759709 10.716433 10.101475 30 C 10.463301 9.965843 4.270440 11.784949 11.338942 31 C 11.808571 11.183253 5.698990 13.115593 12.546383 32 H 2.737036 3.851298 4.306125 3.966272 4.817529 33 H 4.135216 4.487858 3.620939 5.466215 5.743502 34 H 2.891717 4.126246 4.777515 4.168833 5.120370 35 H 4.553617 3.838201 4.086076 5.572344 4.988989 36 H 3.356498 2.997677 5.341058 4.137374 3.839469 37 H 4.534308 4.626659 4.294604 5.495210 5.570967 38 H 4.016368 2.898821 4.923695 5.070985 4.218220 39 H 3.351364 1.084183 6.602959 3.866715 2.148680 40 H 2.152501 3.865968 8.648317 1.083420 3.410579 41 H 3.841889 2.165504 8.915408 3.400080 1.084108 42 H 3.665870 4.780496 7.093577 4.351214 5.340959 43 H 7.572327 8.327949 2.219236 8.914213 9.580808 44 H 5.757941 4.867452 7.953624 6.318810 5.497742 45 H 9.244994 9.539567 2.743363 10.613024 10.879457 46 H 7.351407 6.615006 2.666937 8.605751 7.973229 47 H 11.249311 11.172304 4.654272 12.615543 12.549178 48 H 9.774634 8.825244 4.627522 11.002007 10.151119 21 22 23 24 25 21 C 0.000000 22 C 6.867307 0.000000 23 C 5.036216 8.844036 0.000000 24 C 7.816060 2.537486 9.796365 0.000000 25 C 2.088503 7.657105 5.589250 7.943964 0.000000 26 C 8.862984 3.026005 11.097036 1.402629 9.064666 27 C 7.977583 3.773733 9.755379 1.402183 7.751324 28 C 9.901453 4.408749 12.200884 2.424060 9.890097 29 C 9.114525 4.955441 10.989131 2.424702 8.696936 30 C 10.019926 5.215677 12.157200 2.801044 9.726733 31 C 11.246924 6.620590 13.427238 4.229613 10.804031 32 H 4.930572 4.211796 4.837603 5.685545 6.023352 33 H 3.203503 3.816098 6.126253 4.646919 3.869984 34 H 2.644976 4.592437 5.110264 6.042192 4.134002 35 H 6.390878 4.862530 5.727433 4.886722 6.512249 36 H 6.128965 5.779471 4.315690 6.388866 6.559174 37 H 6.991046 4.636391 5.931115 5.351734 7.578699 38 H 3.677391 5.656758 5.119678 5.614996 3.141406 39 H 4.677436 7.270713 3.372761 7.413566 4.267023 40 H 5.003101 8.507856 2.161972 9.978235 6.284218 41 H 5.755419 9.427344 2.144303 9.832602 5.512395 42 H 1.081213 6.934005 5.131915 8.204475 3.148261 43 H 7.602780 1.080661 9.815384 2.947049 8.461805 44 H 3.134150 8.477155 6.176368 8.508747 1.081417 45 H 9.016553 2.729465 11.340664 2.164276 9.444998 46 H 7.369855 4.037327 8.850031 2.145964 7.037086 47 H 10.756169 5.069344 13.191298 3.407429 10.805114 48 H 9.440313 5.897365 11.142525 3.408303 8.796389 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805129 6.137530 8.072395 7.516128 8.388235 33 H 5.724689 4.959238 6.826932 6.196970 7.035100 34 H 7.067228 6.504686 8.287777 7.812282 8.621859 35 H 6.224149 4.673012 7.163255 5.859137 7.011354 36 H 7.682983 6.353527 8.740579 7.592814 8.705907 37 H 6.511252 5.540300 7.606966 6.790553 7.733342 38 H 6.937292 5.272665 7.792660 6.348996 7.540681 39 H 8.799838 7.016101 9.685940 8.091652 9.375349 40 H 11.144904 10.237297 12.381611 11.568081 12.580696 41 H 11.211661 9.485846 12.145392 10.565225 11.855823 42 H 9.183045 8.526877 10.301943 9.719785 10.550986 43 H 2.918818 4.319604 4.254081 5.319535 5.296679 44 H 9.628632 8.166222 10.342484 8.990617 10.053475 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352612 3.259405 0.000000 34 H 9.983685 2.602147 1.779799 0.000000 35 H 8.252695 3.058808 4.254763 4.738208 0.000000 36 H 9.984351 2.498504 4.713479 4.524663 1.776397 37 H 9.041644 2.475761 4.854598 4.871500 1.774395 38 H 8.708372 4.031755 2.590990 3.460238 3.479941 39 H 10.524024 4.309872 4.524476 4.584991 3.530572 40 H 13.938083 4.492683 6.144219 4.648776 6.444210 41 H 13.000204 5.796704 6.597037 6.121142 5.549561 42 H 11.824275 4.890384 3.588086 2.544640 6.823664 43 H 6.630905 5.145042 4.654741 5.372541 5.919667 44 H 11.034003 6.955117 4.763840 5.186169 7.107928 45 H 4.580170 6.837148 5.914286 7.076144 6.693371 46 H 4.596625 5.569423 4.485428 6.007418 3.808802 47 H 2.673788 8.950457 7.708579 9.122257 8.185027 48 H 2.674431 8.045495 6.697133 8.343832 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979772 4.813903 0.000000 39 H 3.150814 4.694769 2.413514 0.000000 40 H 4.942870 6.142399 6.049006 4.950044 0.000000 41 H 4.508290 6.276447 4.768303 2.500101 4.298667 42 H 6.392834 7.164351 4.507448 5.345879 4.639848 43 H 6.815956 5.598571 6.650169 8.331189 9.347662 44 H 7.242546 8.325090 3.665314 4.650123 7.100192 45 H 7.997266 6.729887 7.455308 9.302929 11.181089 46 H 5.517859 4.921004 4.374464 6.001165 9.482350 47 H 9.728463 8.524143 8.818547 10.742199 13.283582 48 H 7.835680 7.198988 6.444947 8.069164 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217783 0.000000 43 H 10.472528 7.597193 0.000000 44 H 5.775709 4.165362 9.284011 0.000000 45 H 11.649129 9.213984 2.255995 10.091502 0.000000 46 H 8.468178 7.982842 4.790301 7.426956 4.295989 47 H 13.195836 11.109366 4.703396 11.264524 2.453585 48 H 10.510227 10.134654 6.341537 8.971632 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338074046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000702 -0.000002467 -0.000001654 2 9 0.000000411 -0.000002037 -0.000000143 3 9 -0.000000426 0.000001267 0.000000308 4 8 -0.000000448 0.000001381 0.000000752 5 7 0.000000003 -0.000000643 0.000002704 6 7 -0.000000349 -0.000000202 -0.000001111 7 7 -0.000000501 0.000000440 0.000003738 8 7 0.000000205 -0.000000854 0.000004910 9 7 -0.000000547 0.000001950 -0.000000622 10 6 -0.000000150 0.000000086 0.000000234 11 6 0.000000253 -0.000000295 -0.000001519 12 6 0.000000280 -0.000001268 0.000001131 13 6 -0.000000025 0.000000311 0.000000534 14 6 -0.000000186 0.000001183 -0.000002258 15 6 0.000000318 -0.000001069 -0.000002010 16 6 0.000000512 -0.000000485 -0.000000481 17 6 -0.000000343 0.000001777 0.000000605 18 6 0.000000687 -0.000000969 -0.000001381 19 6 -0.000000438 -0.000000414 -0.000000362 20 6 -0.000000318 0.000002087 0.000000529 21 6 0.000000231 -0.000001980 0.000003578 22 6 0.000000365 -0.000002643 -0.000001903 23 6 0.000000013 0.000000877 0.000000844 24 6 -0.000000039 -0.000000455 -0.000001492 25 6 0.000000059 0.000000258 0.000004036 26 6 0.000000241 -0.000001130 -0.000001749 27 6 -0.000000129 0.000000945 -0.000000566 28 6 0.000000193 -0.000000446 -0.000001890 29 6 -0.000000134 0.000001688 -0.000000679 30 6 -0.000000253 0.000000731 -0.000000730 31 6 -0.000000037 0.000001695 -0.000001016 32 1 0.000000263 -0.000001277 -0.000001718 33 1 0.000000200 -0.000001244 0.000001288 34 1 0.000000425 -0.000002150 0.000000925 35 1 -0.000000302 0.000001737 -0.000002132 36 1 -0.000000226 0.000001310 -0.000002436 37 1 0.000000069 0.000000558 -0.000003591 38 1 -0.000000205 0.000001215 0.000001681 39 1 -0.000000605 0.000002583 0.000000730 40 1 0.000000343 -0.000001221 -0.000000154 41 1 -0.000000617 0.000003139 0.000000898 42 1 0.000000369 -0.000002668 0.000003289 43 1 0.000000719 -0.000003343 -0.000001949 44 1 -0.000000453 0.000001171 0.000005476 45 1 0.000000515 -0.000002337 -0.000001868 46 1 -0.000000369 0.000001641 -0.000000751 47 1 0.000000241 -0.000001190 -0.000001689 48 1 -0.000000514 0.000002758 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005476 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000097 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= -5.59D-11 DEPred=-2.20D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.09019286D-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: 0.40355 0.59645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 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0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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 0.000029 0.000004 NO Predicted change in Energy=-3.176549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704290 2.570917 2 9 0 -3.564819 -1.109983 1.739312 3 9 0 -6.999553 -1.094721 -1.432812 4 8 0 -0.861948 0.278064 -1.256853 5 7 0 -2.124832 2.034347 0.723236 6 7 0 1.547883 -1.024380 0.235680 7 7 0 -1.821423 2.733846 -0.390121 8 7 0 -3.503555 3.733393 0.726727 9 7 0 8.642973 0.946355 -1.673442 10 6 0 -1.552119 -0.212994 -0.137303 11 6 0 -0.886020 -1.565479 0.263590 12 6 0 -1.425656 0.802112 1.021571 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803085 -2.517107 -0.931037 15 6 0 0.477277 -1.386080 0.874174 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505741 -0.250984 -1.770247 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109805 0.177562 20 6 0 -4.837588 -0.460820 -2.112653 21 6 0 -3.129638 2.640724 1.372362 22 6 0 2.400714 -1.306951 2.367874 23 6 0 -5.712832 -0.887138 -1.126573 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678050 3.740846 -0.344510 26 6 0 5.121882 -0.592213 1.253824 27 6 0 4.010141 -0.145531 -0.841783 28 6 0 6.330827 -0.203685 0.702316 29 6 0 5.214316 0.244642 -1.404736 30 6 0 6.383949 0.218551 -0.633788 31 6 0 7.629339 0.619723 -1.207265 32 1 0 -1.530003 -2.010457 1.028550 33 1 0 -0.367218 1.031180 1.170262 34 1 0 -1.840319 0.404088 1.947702 35 1 0 -0.145411 -2.104230 -1.697329 36 1 0 -1.793420 -2.677834 -1.364716 37 1 0 -0.405318 -3.484081 -0.612464 38 1 0 -1.056709 1.232905 -1.319139 39 1 0 -2.797721 0.074433 -2.524080 40 1 0 -5.986095 -1.444429 0.944387 41 1 0 -5.196005 -0.299718 -3.123036 42 1 0 -3.543978 2.261823 2.296364 43 1 0 3.083538 -1.339312 3.204851 44 1 0 -2.698151 4.503508 -1.110932 45 1 0 5.101918 -0.923670 2.286737 46 1 0 3.099323 -0.127586 -1.429630 47 1 0 7.236901 -0.227408 1.298230 48 1 0 5.255677 0.571039 -2.438500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119503 4.804410 7 N 5.922096 4.727465 6.523661 2.775370 1.349415 8 N 7.145109 4.948471 6.340054 4.780373 2.188069 9 N 9.346512 12.841558 15.776962 9.537489 11.084829 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127951 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630063 11.123666 5.183636 6.606411 25 C 7.063499 5.353430 6.575902 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547297 7.726267 27 C 4.971127 8.060535 11.066329 4.908051 6.696197 28 C 6.074675 9.991023 13.529662 7.470371 8.746851 29 C 6.288426 9.423016 12.287118 6.078155 7.848210 30 C 6.761767 10.313805 13.471497 7.272879 8.805565 31 C 8.186359 11.703989 14.730739 8.498303 10.043498 32 H 2.768739 2.335918 6.067360 3.302529 4.099693 33 H 3.269601 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933134 2.526415 5.187009 36 H 4.785421 3.902691 5.441939 3.101066 5.164690 37 H 3.825406 4.598873 7.061582 3.844149 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417575 6.092138 4.873800 2.130833 43 H 2.446576 6.811832 11.101192 6.171675 6.683346 44 H 7.998422 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686007 12.661355 7.040518 7.963688 46 H 4.900507 7.444332 10.145081 3.985734 6.049842 47 H 6.774614 10.846688 14.521964 8.507368 9.648223 48 H 7.112148 9.903590 12.408740 6.237585 8.161481 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693252 12.691200 0.000000 10 C 3.226062 2.969900 4.486493 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424068 1.545775 13 C 4.665947 3.410362 4.382625 11.816239 1.533407 14 C 3.019357 5.376068 7.007815 10.088348 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650958 12.916640 2.574844 17 C 5.491903 3.694710 4.702142 12.207958 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193970 14.212604 3.864356 20 C 6.826896 4.719138 5.237666 13.560921 3.841579 21 C 6.050144 2.196917 1.323096 12.277711 3.593239 22 C 2.313746 6.462276 7.934659 7.770163 4.805990 23 C 7.388678 5.366279 5.446552 14.482746 4.329510 24 C 2.452232 6.701660 8.602778 5.392138 5.542895 25 C 6.395506 1.322852 1.352428 11.736303 4.116249 26 C 3.741237 7.872401 9.663688 4.830544 6.827982 27 C 2.827722 6.519352 8.600111 4.831875 5.607101 28 C 4.875228 8.733939 10.593217 3.508965 7.927540 29 C 4.212375 7.531746 9.628904 3.510029 6.899308 30 C 5.068370 8.585698 10.581486 2.591095 7.963285 31 C 6.462915 9.718752 11.720776 1.162525 9.281024 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960807 2.729208 4.163567 9.448672 2.159093 34 H 4.056039 3.300537 3.916810 11.104331 2.193421 35 H 2.787444 5.284391 7.157585 9.302813 2.826532 36 H 4.057029 5.498809 6.957192 11.052075 2.764092 37 H 3.253379 6.381019 7.967712 10.130450 3.498705 38 H 3.781096 1.923717 4.052784 9.710380 1.932044 39 H 5.263833 3.546747 4.945091 11.505361 2.707553 40 H 7.578888 6.048421 5.746323 15.052526 4.727222 41 H 7.568760 5.297087 5.826752 13.970373 4.711690 42 H 6.400984 3.226019 2.151955 12.884549 4.001869 43 H 3.357589 7.319364 8.675439 7.741405 5.824767 44 H 7.099275 2.102362 2.149127 11.899195 4.950428 45 H 4.104649 8.275001 9.908382 5.631970 7.117390 46 H 2.446316 5.786374 7.947015 5.651977 4.828387 47 H 5.842012 9.678471 11.461761 3.490787 8.905495 48 H 4.841935 7.678473 9.835817 3.492843 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443018 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565994 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698383 8.332604 6.601823 4.727231 27 C 5.216368 5.823916 7.054965 5.366515 4.118810 28 C 7.357299 7.827936 9.436250 7.675446 5.974248 29 C 6.578293 7.091329 8.324565 6.637828 5.503836 30 C 7.539264 8.004416 9.437793 7.695819 6.303773 31 C 8.913465 9.327052 10.736869 9.001210 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615287 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869366 8.599108 6.911018 4.857619 46 H 4.562619 5.229547 6.210453 4.602955 3.710316 47 H 8.297154 8.727906 10.419691 8.651805 6.871307 48 H 7.041765 7.527662 8.575426 6.965464 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287123 6.820669 4.493860 4.968099 22 C 6.653917 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871492 4.318854 7.248287 5.537532 5.044198 26 C 9.122902 9.148624 2.509623 10.487860 10.513871 27 C 8.113226 7.573747 2.480287 9.413072 8.944094 28 C 10.318467 10.142676 3.778293 11.675637 11.520576 29 C 9.433836 8.741775 3.759709 10.716434 10.101465 30 C 10.463310 9.965839 4.270439 11.784955 11.338936 31 C 11.808581 11.183250 5.698990 13.115599 12.546377 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620959 5.466217 5.743501 34 H 2.891718 4.126244 4.777538 4.168834 5.120369 35 H 4.553602 3.838184 4.086077 5.572326 4.988969 36 H 3.356485 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016371 2.898825 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665860 4.780479 7.093605 4.351202 5.340941 43 H 7.572333 8.327944 2.219235 8.914221 9.580806 44 H 5.757949 4.867452 7.953630 6.318820 5.497745 45 H 9.245012 9.539571 2.743362 10.613039 10.879460 46 H 7.351402 6.614992 2.666938 8.605745 7.973213 47 H 11.249328 11.172308 4.654271 12.615558 12.549179 48 H 9.774634 8.825233 4.627522 11.002004 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036207 8.844039 0.000000 24 C 7.816094 2.537485 9.796366 0.000000 25 C 2.088504 7.657096 5.589254 7.943986 0.000000 26 C 8.863043 3.026007 11.097041 1.402629 9.064712 27 C 7.977600 3.773731 9.755373 1.402182 7.751329 28 C 9.901517 4.408750 12.200888 2.424060 9.890148 29 C 9.114552 4.955439 10.989125 2.424701 8.696951 30 C 10.019975 5.215677 12.157199 2.801044 9.726770 31 C 11.246978 6.620590 13.427237 4.229613 10.804074 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646951 3.869983 34 H 2.644976 4.592446 5.110264 6.042222 4.134002 35 H 6.390869 4.862538 5.727413 4.886717 6.512241 36 H 6.128959 5.779473 4.315681 6.388859 6.559179 37 H 6.991044 4.636391 5.931115 5.351709 7.578699 38 H 3.677386 5.656739 5.119683 5.614996 3.141403 39 H 4.677423 7.270706 3.372761 7.413559 4.267016 40 H 5.003098 8.507866 2.161972 9.978243 6.284226 41 H 5.755404 9.427340 2.144303 9.832594 5.512391 42 H 1.081213 6.934019 5.131899 8.204516 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461789 44 H 3.134150 8.477142 6.176376 8.508764 1.081417 45 H 9.016624 2.729468 11.340673 2.164275 9.445055 46 H 7.369849 4.037325 8.850020 2.145964 7.037066 47 H 10.756246 5.069345 13.191305 3.407429 10.805179 48 H 9.440328 5.897363 11.142515 3.408302 8.796392 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724737 4.959259 6.826982 6.196997 7.035142 34 H 7.067272 6.504705 8.287823 7.812307 8.621896 35 H 6.224137 4.673015 7.163241 5.859136 7.011345 36 H 7.682966 6.353529 8.740562 7.592814 8.705898 37 H 6.511212 5.540287 7.606925 6.790534 7.733310 38 H 6.937303 5.272658 7.792673 6.348995 7.540690 39 H 8.799835 7.016088 9.685937 8.091640 9.375342 40 H 11.144918 10.237298 12.381625 11.568083 12.580705 41 H 11.211656 9.485832 12.145385 10.565209 11.855812 42 H 9.183111 8.526900 10.302014 9.719818 10.551041 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628673 8.166222 10.342532 8.990627 10.053509 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352656 3.259403 0.000000 34 H 9.983724 2.602147 1.779799 0.000000 35 H 8.252686 3.058808 4.254770 4.738210 0.000000 36 H 9.984341 2.498500 4.713485 4.524661 1.776397 37 H 9.041610 2.475764 4.854600 4.871503 1.774394 38 H 8.708383 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309879 4.524474 4.584989 3.530558 40 H 13.938091 4.492687 6.144220 4.648776 6.444191 41 H 13.000192 5.796711 6.597035 6.121140 5.549540 42 H 11.824336 4.890381 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654730 5.372545 5.919678 44 H 11.034043 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914339 7.076196 6.693353 46 H 4.596625 5.569427 4.485431 6.007422 3.808817 47 H 2.673788 8.950453 7.708635 9.122310 8.185009 48 H 2.674431 8.045497 6.697152 8.343849 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942851 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345863 4.639837 43 H 6.815960 5.598576 6.650145 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650119 7.100203 45 H 7.997243 6.729839 7.455323 9.302928 11.181106 46 H 5.517872 4.921009 4.374443 6.001148 9.482345 47 H 9.728441 8.524095 8.818566 10.742198 13.283599 48 H 7.835685 7.198977 6.444940 8.069150 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775709 4.165362 9.283990 0.000000 45 H 11.649127 9.214064 2.256003 10.091556 0.000000 46 H 8.468159 7.982841 4.790297 7.426931 4.295989 47 H 13.195832 11.109451 4.703399 11.264586 2.453585 48 H 10.510208 10.134674 6.341533 8.971629 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334911865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3387 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3538 2996. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000584 -0.000002746 -0.000001916 2 9 0.000000383 -0.000001984 -0.000000430 3 9 -0.000000285 0.000001263 0.000000396 4 8 -0.000000267 0.000001295 0.000000573 5 7 0.000000073 -0.000000839 0.000002684 6 7 0.000000044 -0.000000213 -0.000001315 7 7 -0.000000181 0.000000313 0.000003387 8 7 0.000000014 -0.000000915 0.000004829 9 7 -0.000000374 0.000002070 -0.000000718 10 6 -0.000000014 0.000000075 0.000000156 11 6 0.000000141 -0.000000352 -0.000001366 12 6 0.000000173 -0.000001127 0.000001251 13 6 -0.000000112 0.000000382 0.000000222 14 6 -0.000000103 0.000000928 -0.000002431 15 6 0.000000264 -0.000000942 -0.000001472 16 6 0.000000162 -0.000000684 0.000000128 17 6 -0.000000368 0.000001747 0.000000546 18 6 0.000000225 -0.000001074 -0.000001519 19 6 0.000000116 -0.000000391 0.000000067 20 6 -0.000000416 0.000002071 0.000000613 21 6 0.000000209 -0.000001604 0.000003587 22 6 0.000000558 -0.000002468 -0.000001782 23 6 -0.000000203 0.000001003 0.000000280 24 6 0.000000168 -0.000000411 -0.000001317 25 6 -0.000000174 0.000000238 0.000004648 26 6 0.000000287 -0.000001183 -0.000001602 27 6 -0.000000165 0.000001013 -0.000000937 28 6 0.000000137 -0.000000557 -0.000001433 29 6 -0.000000282 0.000001650 -0.000000751 30 6 -0.000000119 0.000000889 -0.000001061 31 6 -0.000000328 0.000001500 -0.000000822 32 1 0.000000279 -0.000001164 -0.000001731 33 1 0.000000225 -0.000001288 0.000001272 34 1 0.000000388 -0.000002180 0.000000925 35 1 -0.000000285 0.000001786 -0.000002120 36 1 -0.000000195 0.000001377 -0.000002385 37 1 -0.000000015 0.000000630 -0.000003538 38 1 -0.000000321 0.000001349 0.000001628 39 1 -0.000000534 0.000002572 0.000000769 40 1 0.000000235 -0.000001237 -0.000000185 41 1 -0.000000644 0.000003130 0.000000878 42 1 0.000000407 -0.000002589 0.000003251 43 1 0.000000725 -0.000003336 -0.000001980 44 1 -0.000000385 0.000001074 0.000005464 45 1 0.000000514 -0.000002277 -0.000001982 46 1 -0.000000296 0.000001605 -0.000000694 47 1 0.000000287 -0.000001154 -0.000001671 48 1 -0.000000531 0.000002753 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001490 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 0.000000014 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= 4.55D-12 DEPred=-3.18D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.70443816D-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: 0.83600 0.16400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 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D43 1.13542 -0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 -0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 0.00000 0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 0.00000 0.00000 -0.00000 -0.00000 0.05438 D50 1.13061 -0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 -0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 -0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 -0.00000 0.00000 1.12604 D55 -0.97612 -0.00000 0.00000 -0.00000 0.00000 -0.97612 D56 -3.06562 -0.00000 0.00000 -0.00000 0.00000 -3.06562 D57 -1.06837 0.00000 0.00000 -0.00000 0.00000 -1.06837 D58 3.11265 0.00000 0.00000 -0.00000 0.00000 3.11265 D59 1.02316 0.00000 0.00000 -0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 0.00000 -0.00000 0.00000 -3.11750 D61 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0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 -0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 -0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D89 -3.05334 -0.00000 -0.00001 -0.00000 -0.00001 -3.05335 D90 0.08876 -0.00000 -0.00001 -0.00000 -0.00001 0.08875 D91 0.09215 -0.00000 -0.00001 -0.00000 -0.00001 0.09214 D92 -3.04893 -0.00000 -0.00001 -0.00000 -0.00001 -3.04894 D93 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 -0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 0.00000 -0.00000 -0.00000 -0.00000 0.01130 D103 0.00403 0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.134346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704294 2.570914 2 9 0 -3.564818 -1.109984 1.739311 3 9 0 -6.999554 -1.094718 -1.432811 4 8 0 -0.861949 0.278064 -1.256854 5 7 0 -2.124831 2.034346 0.723237 6 7 0 1.547883 -1.024380 0.235679 7 7 0 -1.821423 2.733845 -0.390120 8 7 0 -3.503552 3.733393 0.726730 9 7 0 8.642973 0.946357 -1.673441 10 6 0 -1.552119 -0.212995 -0.137303 11 6 0 -0.886021 -1.565479 0.263588 12 6 0 -1.425655 0.802111 1.021571 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803085 -2.517107 -0.931040 15 6 0 0.477277 -1.386082 0.874172 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505741 -0.250983 -1.770247 18 6 0 2.648434 -0.970090 1.060238 19 6 0 -5.297762 -1.109805 0.177562 20 6 0 -4.837589 -0.460819 -2.112653 21 6 0 -3.129636 2.640725 1.372365 22 6 0 2.400713 -1.306954 2.367872 23 6 0 -5.712833 -0.887136 -1.126573 24 6 0 3.943316 -0.567492 0.493732 25 6 0 -2.678048 3.740846 -0.344507 26 6 0 5.121880 -0.592203 1.253827 27 6 0 4.010142 -0.145541 -0.841786 28 6 0 6.330825 -0.203674 0.702319 29 6 0 5.214317 0.244633 -1.404738 30 6 0 6.383948 0.218551 -0.633787 31 6 0 7.629339 0.619724 -1.207264 32 1 0 -1.530003 -2.010459 1.028548 33 1 0 -0.367218 1.031178 1.170262 34 1 0 -1.840318 0.404087 1.947702 35 1 0 -0.145411 -2.104229 -1.697331 36 1 0 -1.793420 -2.677833 -1.364719 37 1 0 -0.405320 -3.484081 -0.612468 38 1 0 -1.056709 1.232905 -1.319139 39 1 0 -2.797722 0.074435 -2.524080 40 1 0 -5.986095 -1.444429 0.944388 41 1 0 -5.196006 -0.299715 -3.123035 42 1 0 -3.543974 2.261823 2.296367 43 1 0 3.083538 -1.339318 3.204850 44 1 0 -2.698149 4.503509 -1.110929 45 1 0 5.101914 -0.923652 2.286743 46 1 0 3.099326 -0.127603 -1.429635 47 1 0 7.236898 -0.227390 1.298236 48 1 0 5.255680 0.571022 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709046 3.119503 4.804409 7 N 5.922097 4.727465 6.523661 2.775370 1.349415 8 N 7.145110 4.948472 6.340056 4.780374 2.188069 9 N 9.346512 12.841557 15.776962 9.537489 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387435 5.650157 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946305 3.793659 6.066203 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127951 5.860859 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123666 5.183636 6.606409 25 C 7.063500 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715648 12.425768 6.547296 7.726261 27 C 4.971127 8.060536 11.066330 4.908054 6.696201 28 C 6.074675 9.991021 13.529661 7.470369 8.746845 29 C 6.288426 9.423017 12.287119 6.078157 7.848213 30 C 6.761768 10.313804 13.471497 7.272879 8.805564 31 C 8.186359 11.703988 14.730739 8.498303 10.043496 32 H 2.768739 2.335918 6.067360 3.302529 4.099693 33 H 3.269602 3.890121 7.435274 2.588982 2.072531 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948877 6.933135 2.526414 5.187009 36 H 4.785421 3.902692 5.441940 3.101065 5.164690 37 H 3.825406 4.598873 7.061582 3.844149 5.932442 38 H 5.198056 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417576 6.092140 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171676 6.683346 44 H 7.998422 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686003 12.661354 7.040516 7.963677 46 H 4.900508 7.444335 10.145083 3.985739 6.049852 47 H 6.774614 10.846685 14.521963 8.507366 9.648214 48 H 7.112148 9.903592 12.408742 6.237588 8.161488 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693250 12.691196 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424066 1.545775 13 C 4.665947 3.410362 4.382626 11.816239 1.533407 14 C 3.019357 5.376068 7.007816 10.088348 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650959 12.916639 2.574844 17 C 5.491903 3.694710 4.702143 12.207959 2.546485 18 C 1.376248 5.983502 7.751189 6.861506 4.433052 19 C 6.846424 5.213525 5.193972 14.212603 3.864356 20 C 6.826896 4.719137 5.237668 13.560922 3.841579 21 C 6.050142 2.196917 1.323096 12.277708 3.593239 22 C 2.313746 6.462276 7.934658 7.770163 4.805990 23 C 7.388678 5.366279 5.446554 14.482746 4.329510 24 C 2.452232 6.701659 8.602776 5.392138 5.542895 25 C 6.395505 1.322852 1.352428 11.736301 4.116249 26 C 3.741238 7.872395 9.663679 4.830544 6.827980 27 C 2.827722 6.519357 8.600115 4.831874 5.607103 28 C 4.875228 8.733933 10.593209 3.508965 7.927538 29 C 4.212375 7.531750 9.628907 3.510028 6.899310 30 C 5.068370 8.585697 10.581483 2.591095 7.963284 31 C 6.462915 9.718751 11.720773 1.162525 9.281024 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960806 2.729208 4.163566 9.448670 2.159093 34 H 4.056038 3.300537 3.916810 11.104329 2.193421 35 H 2.787444 5.284390 7.157585 9.302814 2.826532 36 H 4.057029 5.498808 6.957193 11.052075 2.764092 37 H 3.253380 6.381019 7.967712 10.130451 3.498705 38 H 3.781096 1.923716 4.052785 9.710379 1.932044 39 H 5.263834 3.546747 4.945093 11.505362 2.707553 40 H 7.578888 6.048420 5.746324 15.052526 4.727222 41 H 7.568760 5.297087 5.826754 13.970374 4.711690 42 H 6.400982 3.226019 2.151955 12.884545 4.001869 43 H 3.357589 7.319365 8.675438 7.741405 5.824767 44 H 7.099274 2.102362 2.149127 11.899193 4.950428 45 H 4.104650 8.274991 9.908369 5.631970 7.117387 46 H 2.446315 5.786385 7.947026 5.651977 4.828391 47 H 5.842013 9.678462 11.461749 3.490787 8.905493 48 H 4.841935 7.678481 9.835826 3.492843 7.228855 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571846 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565993 7.039517 5.325346 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698378 8.332602 6.601827 4.727232 27 C 5.216367 5.823919 7.054966 5.366512 4.118810 28 C 7.357300 7.827931 9.436248 7.675448 5.974248 29 C 6.578293 7.091332 8.324566 6.637826 5.503836 30 C 7.539264 8.004415 9.437793 7.695820 6.303773 31 C 8.913465 9.327051 10.736869 9.001210 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615288 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869358 8.599106 6.911024 4.857620 46 H 4.562618 5.229554 6.210456 4.602950 3.710316 47 H 8.297155 8.727900 10.419688 8.651809 6.871308 48 H 7.041764 7.527667 8.575428 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287124 6.820667 4.493862 4.968101 22 C 6.653916 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318855 7.248286 5.537533 5.044199 26 C 9.122900 9.148623 2.509623 10.487859 10.513870 27 C 8.113227 7.573749 2.480287 9.413073 8.944096 28 C 10.318466 10.142675 3.778293 11.675635 11.520575 29 C 9.433837 8.741776 3.759709 10.716435 10.101466 30 C 10.463310 9.965840 4.270439 11.784955 11.338937 31 C 11.808580 11.183250 5.698990 13.115599 12.546377 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487856 3.620958 5.466216 5.743501 34 H 2.891718 4.126244 4.777537 4.168834 5.120368 35 H 4.553602 3.838184 4.086078 5.572326 4.988970 36 H 3.356485 2.997682 5.341055 4.137360 3.839468 37 H 4.534307 4.626661 4.294590 5.495209 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780481 7.093603 4.351204 5.340943 43 H 7.572332 8.327944 2.219236 8.914220 9.580806 44 H 5.757949 4.867453 7.953629 6.318820 5.497745 45 H 9.245009 9.539570 2.743362 10.613037 10.879459 46 H 7.351404 6.614995 2.666937 8.605748 7.973216 47 H 11.249326 11.172307 4.654271 12.615556 12.549178 48 H 9.774636 8.825235 4.627522 11.002005 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816092 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589254 7.943984 0.000000 26 C 8.863034 3.026007 11.097040 1.402629 9.064704 27 C 7.977604 3.773731 9.755374 1.402182 7.751334 28 C 9.901509 4.408750 12.200888 2.424060 9.890141 29 C 9.114555 4.955440 10.989126 2.424701 8.696955 30 C 10.019972 5.215677 12.157200 2.801044 9.726768 31 C 11.246975 6.620590 13.427237 4.229613 10.804072 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816094 6.126253 4.646949 3.869983 34 H 2.644976 4.592445 5.110263 6.042220 4.134002 35 H 6.390870 4.862538 5.727414 4.886718 6.512242 36 H 6.128960 5.779473 4.315681 6.388860 6.559179 37 H 6.991045 4.636392 5.931115 5.351711 7.578699 38 H 3.677387 5.656740 5.119683 5.614996 3.141403 39 H 4.677424 7.270706 3.372761 7.413559 4.267017 40 H 5.003100 8.507865 2.161972 9.978243 6.284227 41 H 5.755406 9.427340 2.144303 9.832595 5.512392 42 H 1.081213 6.934017 5.131901 8.204513 3.148262 43 H 7.602780 1.080661 9.815387 2.947049 8.461789 44 H 3.134150 8.477142 6.176376 8.508763 1.081417 45 H 9.016611 2.729467 11.340671 2.164276 9.445043 46 H 7.369858 4.037325 8.850022 2.145964 7.037078 47 H 10.756235 5.069345 13.191303 3.407429 10.805168 48 H 9.440335 5.897364 11.142517 3.408302 8.796401 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724730 4.959262 6.826976 6.197000 7.035140 34 H 7.067267 6.504708 8.287818 7.812308 8.621895 35 H 6.224140 4.673012 7.163244 5.859134 7.011346 36 H 7.682969 6.353527 8.740564 7.592812 8.705898 37 H 6.511217 5.540284 7.606929 6.790531 7.733311 38 H 6.937300 5.272661 7.792670 6.348998 7.540689 39 H 8.799834 7.016090 9.685937 8.091642 9.375343 40 H 11.144916 10.237299 12.381623 11.568084 12.580704 41 H 11.211656 9.485833 12.145385 10.565211 11.855813 42 H 9.183103 8.526903 10.302006 9.719820 10.551038 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628665 8.166228 10.342524 8.990632 10.053508 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352654 3.259403 0.000000 34 H 9.983722 2.602147 1.779799 0.000000 35 H 8.252686 3.058808 4.254770 4.738209 0.000000 36 H 9.984341 2.498500 4.713485 4.524661 1.776397 37 H 9.041611 2.475764 4.854600 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479937 39 H 10.524018 4.309879 4.524474 4.584989 3.530559 40 H 13.938091 4.492686 6.144220 4.648776 6.444192 41 H 13.000193 5.796711 6.597035 6.121139 5.549541 42 H 11.824332 4.890382 3.588089 2.544640 6.823655 43 H 6.630905 5.145044 4.654730 5.372545 5.919678 44 H 11.034041 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914330 7.076188 6.693358 46 H 4.596625 5.569426 4.485439 6.007428 3.808810 47 H 2.673788 8.950453 7.708627 9.122303 8.185013 48 H 2.674431 8.045496 6.697158 8.343853 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942852 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345864 4.639839 43 H 6.815960 5.598576 6.650146 8.331180 9.347673 44 H 7.242556 8.325090 3.665314 4.650119 7.100203 45 H 7.997248 6.729847 7.455318 9.302927 11.181104 46 H 5.517867 4.921001 4.374451 6.001151 9.482347 47 H 9.728445 8.524102 8.818561 10.742197 13.283597 48 H 7.835681 7.198972 6.444946 8.069152 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649127 9.214051 2.256002 10.091543 0.000000 46 H 8.468162 7.982850 4.790298 7.426944 4.295989 47 H 13.195831 11.109439 4.703399 11.264574 2.453585 48 H 10.510210 10.134680 6.341535 8.971639 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334842277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000002741 -0.000001864 2 9 0.000000373 -0.000001979 -0.000000458 3 9 -0.000000264 0.000001263 0.000000403 4 8 -0.000000261 0.000001276 0.000000561 5 7 0.000000099 -0.000000868 0.000002685 6 7 0.000000080 -0.000000259 -0.000001272 7 7 -0.000000157 0.000000386 0.000003359 8 7 0.000000029 -0.000000944 0.000004811 9 7 -0.000000441 0.000002034 -0.000000692 10 6 0.000000025 0.000000094 0.000000149 11 6 0.000000157 -0.000000375 -0.000001371 12 6 0.000000188 -0.000001159 0.000001271 13 6 -0.000000091 0.000000397 0.000000222 14 6 -0.000000103 0.000000936 -0.000002434 15 6 0.000000301 -0.000000900 -0.000001518 16 6 0.000000179 -0.000000707 0.000000239 17 6 -0.000000419 0.000001754 0.000000473 18 6 0.000000232 -0.000001052 -0.000001559 19 6 0.000000077 -0.000000397 0.000000034 20 6 -0.000000399 0.000002072 0.000000625 21 6 0.000000135 -0.000001542 0.000003589 22 6 0.000000584 -0.000002444 -0.000001832 23 6 -0.000000217 0.000001001 0.000000273 24 6 0.000000187 -0.000000415 -0.000001288 25 6 -0.000000182 0.000000213 0.000004669 26 6 0.000000160 -0.000001219 -0.000001639 27 6 -0.000000226 0.000000998 -0.000000827 28 6 0.000000092 -0.000000668 -0.000001191 29 6 -0.000000519 0.000001673 -0.000000865 30 6 -0.000000237 0.000000850 -0.000001003 31 6 0.000000108 0.000001652 -0.000001018 32 1 0.000000261 -0.000001166 -0.000001724 33 1 0.000000227 -0.000001287 0.000001267 34 1 0.000000383 -0.000002180 0.000000922 35 1 -0.000000286 0.000001788 -0.000002116 36 1 -0.000000206 0.000001373 -0.000002388 37 1 -0.000000013 0.000000627 -0.000003536 38 1 -0.000000332 0.000001352 0.000001649 39 1 -0.000000524 0.000002577 0.000000771 40 1 0.000000239 -0.000001239 -0.000000182 41 1 -0.000000643 0.000003129 0.000000882 42 1 0.000000406 -0.000002601 0.000003251 43 1 0.000000713 -0.000003335 -0.000001985 44 1 -0.000000386 0.000001065 0.000005471 45 1 0.000000534 -0.000002290 -0.000002013 46 1 -0.000000276 0.000001632 -0.000000689 47 1 0.000000353 -0.000001170 -0.000001676 48 1 -0.000000503 0.000002793 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000045 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -6.82D-12 DEPred=-1.13D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.68484540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 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2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 -0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 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3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? 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=-1.745787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704252 2.570933 2 9 0 -3.564824 -1.109983 1.739313 3 9 0 -6.999545 -1.094741 -1.432826 4 8 0 -0.861946 0.278067 -1.256845 5 7 0 -2.124845 2.034351 0.723232 6 7 0 1.547886 -1.024376 0.235686 7 7 0 -1.821429 2.733849 -0.390124 8 7 0 -3.503575 3.733391 0.726707 9 7 0 8.642979 0.946334 -1.673454 10 6 0 -1.552120 -0.212991 -0.137296 11 6 0 -0.886018 -1.565472 0.263602 12 6 0 -1.425665 0.802120 1.021574 13 6 0 -3.028446 -0.454670 -0.474031 14 6 0 -0.803080 -2.517105 -0.931021 15 6 0 0.477280 -1.386067 0.874185 16 6 0 -3.962272 -0.887631 0.467558 17 6 0 -3.505735 -0.250990 -1.770247 18 6 0 2.648438 -0.970079 1.060244 19 6 0 -5.297760 -1.109816 0.177556 20 6 0 -4.837580 -0.460833 -2.112659 21 6 0 -3.129659 2.640725 1.372348 22 6 0 2.400716 -1.306921 2.367884 23 6 0 -5.712827 -0.887152 -1.126581 24 6 0 3.943320 -0.567490 0.493732 25 6 0 -2.678060 3.740845 -0.344523 26 6 0 5.121898 -0.592276 1.253802 27 6 0 4.010132 -0.145474 -0.841765 28 6 0 6.330843 -0.203754 0.702291 29 6 0 5.214307 0.244694 -1.404721 30 6 0 6.383953 0.218540 -0.633794 31 6 0 7.629344 0.619707 -1.207275 32 1 0 -1.529999 -2.010449 1.028564 33 1 0 -0.367229 1.031192 1.170270 34 1 0 -1.840332 0.404098 1.947705 35 1 0 -0.145412 -2.104226 -1.697318 36 1 0 -1.793416 -2.677841 -1.364695 37 1 0 -0.405305 -3.484074 -0.612446 38 1 0 -1.056707 1.232908 -1.319132 39 1 0 -2.797714 0.074428 -2.524079 40 1 0 -5.986095 -1.444441 0.944380 41 1 0 -5.195993 -0.299734 -3.123043 42 1 0 -3.544005 2.261823 2.296346 43 1 0 3.083540 -1.339267 3.204863 44 1 0 -2.698158 4.503507 -1.110947 45 1 0 5.101943 -0.923786 2.286699 46 1 0 3.099306 -0.127481 -1.429597 47 1 0 7.236927 -0.227529 1.298189 48 1 0 5.255660 0.571136 -2.438472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601763 4.267222 6.291716 0.000000 5 N 5.064526 3.604552 6.180818 2.932601 0.000000 6 N 2.560083 5.329917 8.709044 3.119503 4.804421 7 N 5.922083 4.727470 6.523666 2.775370 1.349415 8 N 7.145101 4.948474 6.340051 4.780370 2.188069 9 N 9.346512 12.841568 15.776959 9.537492 11.084851 10 C 3.853952 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361971 2.389765 3.834668 12 C 3.662109 2.957581 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915735 4.091198 6.377390 2.814714 5.019897 15 C 1.747558 4.142857 7.830075 3.017309 4.300360 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251826 9.965667 4.387433 5.650168 19 C 6.530193 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946299 3.793658 6.066195 4.199682 1.341154 22 C 1.711045 6.001796 10.141761 5.127944 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630072 11.123665 5.183635 6.606427 25 C 7.063488 5.353434 6.575905 4.015151 2.087647 26 C 4.700493 8.715668 12.425772 6.547308 7.726315 27 C 4.971125 8.060533 11.066321 4.908037 6.696178 28 C 6.074674 9.991040 13.529665 7.470381 8.746897 29 C 6.288425 9.423016 12.287110 6.078144 7.848198 30 C 6.761767 10.313814 13.471495 7.272881 8.805585 31 C 8.186359 11.703999 14.730737 8.498305 10.043519 32 H 2.768742 2.335918 6.067363 3.302529 4.099693 33 H 3.269587 3.890122 7.435275 2.588982 2.072530 34 H 3.396697 2.304288 6.347597 3.352948 2.058642 35 H 4.379234 4.948870 6.933120 2.526412 5.187006 36 H 4.785425 3.902682 5.441932 3.101074 5.164691 37 H 3.825415 4.598873 7.061582 3.844149 5.932442 38 H 5.198042 4.597159 6.383432 0.976490 2.440180 39 H 6.457643 4.490856 4.495906 2.322617 3.852152 40 H 6.933471 2.570279 2.607772 5.836893 5.201938 41 H 8.350778 5.192275 2.596473 4.753999 5.447360 42 H 5.850981 3.417572 6.092126 4.873797 2.130833 43 H 2.446577 6.811839 11.101196 6.171666 6.683342 44 H 7.998409 6.355026 7.067243 4.609479 3.128838 45 H 4.431603 8.686031 12.661362 7.040535 7.963759 46 H 4.900506 7.444321 10.145067 3.985703 6.049788 47 H 6.774614 10.846711 14.521971 8.507384 9.648287 48 H 7.112146 9.903584 12.408728 6.237567 8.161447 6 7 8 9 10 6 N 0.000000 7 N 5.086077 0.000000 8 N 6.956630 2.253000 0.000000 9 N 7.607159 10.693268 12.691226 0.000000 10 C 3.226065 2.969902 4.486491 10.375156 0.000000 11 C 2.493481 4.448203 5.928239 10.043064 1.560005 12 C 3.577109 2.425098 3.605136 10.424086 1.545775 13 C 4.665948 3.410365 4.382622 11.816243 1.533407 14 C 3.019352 5.376070 7.007812 10.088343 2.549510 15 C 1.297959 4.884286 6.486740 8.866183 2.552972 16 C 5.516729 4.293477 4.650958 12.916645 2.574844 17 C 5.491901 3.694712 4.702136 12.207957 2.546485 18 C 1.376248 5.983507 7.751202 6.861506 4.433054 19 C 6.846426 5.213530 5.193970 14.212607 3.864356 20 C 6.826893 4.719141 5.237660 13.560918 3.841579 21 C 6.050156 2.196917 1.323096 12.277739 3.593237 22 C 2.313746 6.462271 7.934662 7.770162 4.805988 23 C 7.388677 5.366284 5.446549 14.482745 4.329510 24 C 2.452231 6.701670 8.602796 5.392138 5.542899 25 C 6.395514 1.322852 1.352428 11.736323 4.116249 26 C 3.741234 7.872445 9.663747 4.830545 6.827996 27 C 2.827725 6.519324 8.600087 4.831875 5.607093 28 C 4.875226 8.733981 10.593275 3.508966 7.927553 29 C 4.212377 7.531725 9.628886 3.510029 6.899303 30 C 5.068371 8.585712 10.581509 2.591096 7.963290 31 C 6.462916 9.718768 11.720802 1.162525 9.281030 32 H 3.327818 4.960441 6.080939 10.933113 2.142563 33 H 2.960823 2.729206 4.163567 9.448694 2.159093 34 H 4.056053 3.300537 3.916811 11.104351 2.193421 35 H 2.787443 5.284388 7.157578 9.302812 2.826529 36 H 4.057026 5.498815 6.957190 11.052073 2.764095 37 H 3.253367 6.381019 7.967710 10.130434 3.498705 38 H 3.781096 1.923715 4.052781 9.710385 1.932044 39 H 5.263830 3.546747 4.945084 11.505357 2.707554 40 H 7.578890 6.048426 5.746324 15.052531 4.727222 41 H 7.568756 5.297089 5.826744 13.970367 4.711690 42 H 6.400998 3.226019 2.151956 12.884580 4.001865 43 H 3.357589 7.319353 8.675436 7.741402 5.824763 44 H 7.099281 2.102362 2.149127 11.899213 4.950429 45 H 4.104643 8.275068 9.908471 5.631972 7.117411 46 H 2.446322 5.786306 7.946949 5.651978 4.828366 47 H 5.842009 9.678532 11.461844 3.490788 8.905514 48 H 4.841939 7.678427 9.835772 3.492843 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068343 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485912 17 C 3.567538 3.637307 1.396233 3.625454 4.913840 18 C 3.671717 4.443028 5.903106 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838548 5.823460 20 C 4.741486 4.802044 2.440923 4.679926 6.166443 21 C 4.894419 2.531227 3.605667 6.109148 5.428925 22 C 3.911198 4.571848 6.186971 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566009 7.039518 5.325339 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166251 6.698421 8.332613 6.601801 4.727229 27 C 5.216370 5.823904 7.054957 5.366527 4.118811 28 C 7.357296 7.827972 9.436259 7.675426 5.974246 29 C 6.578295 7.091323 8.324559 6.637837 5.503837 30 C 7.539263 8.004432 9.437796 7.695813 6.303773 31 C 8.913466 9.327070 10.736872 9.001205 7.714119 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146782 2.577596 34 H 2.761544 1.089995 2.830885 4.230412 3.119048 35 H 2.164245 4.180701 3.539682 1.090966 2.741555 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718577 38 H 3.219489 2.408446 2.729445 3.778565 3.744700 39 H 3.756996 3.870880 2.129760 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615281 6.464020 41 H 5.625597 5.710281 3.426299 5.386964 7.024526 42 H 5.083811 2.871087 3.914094 6.384882 5.612519 43 H 4.945662 5.448414 7.188404 5.796435 3.496690 44 H 6.481183 4.457258 5.009817 7.274110 6.979343 45 H 6.352980 6.869422 8.599123 6.910983 4.857614 46 H 4.562625 5.229508 6.210435 4.602988 3.710319 47 H 8.297150 8.727955 10.419705 8.651778 6.871305 48 H 7.041769 7.527641 8.575414 6.965485 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637738 6.811946 0.000000 19 C 1.384556 2.782601 7.996295 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287115 6.820683 4.493857 4.968091 22 C 6.653921 7.288709 1.372862 8.006430 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912115 7.791932 1.469603 9.262378 9.160178 25 C 4.871496 4.318853 7.248294 5.537536 5.044198 26 C 9.122914 9.148628 2.509622 10.487870 10.513873 27 C 8.113221 7.573736 2.480287 9.413067 8.944084 28 C 10.318479 10.142680 3.778292 11.675646 11.520578 29 C 9.433833 8.741765 3.759709 10.716429 10.101454 30 C 10.463315 9.965837 4.270439 11.784958 11.338932 31 C 11.808586 11.183248 5.698990 13.115602 12.546373 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620972 5.466217 5.743500 34 H 2.891718 4.126243 4.777552 4.168834 5.120367 35 H 4.553592 3.838173 4.086078 5.572314 4.988956 36 H 3.356477 2.997685 5.341053 4.137350 3.839467 37 H 4.534307 4.626662 4.294579 5.495209 5.570968 38 H 4.016373 2.898827 4.923685 5.070992 4.218228 39 H 3.351364 1.084183 6.602949 3.866716 2.148679 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665853 4.780469 7.093623 4.351193 5.340928 43 H 7.572337 8.327942 2.219235 8.914226 9.580805 44 H 5.757954 4.867453 7.953634 6.318826 5.497747 45 H 9.245030 9.539580 2.743360 10.613054 10.879466 46 H 7.351388 6.614972 2.666938 8.605733 7.973196 47 H 11.249345 11.172316 4.654270 12.615571 12.549185 48 H 9.774625 8.825217 4.627522 11.001994 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036201 8.844041 0.000000 24 C 7.816115 2.537485 9.796365 0.000000 25 C 2.088504 7.657093 5.589256 7.943998 0.000000 26 C 8.863100 3.026008 11.097046 1.402628 9.064763 27 C 7.977583 3.773728 9.755365 1.402182 7.751300 28 C 9.901573 4.408750 12.200893 2.424060 9.890199 29 C 9.114541 4.955437 10.989117 2.424701 8.696928 30 C 10.020000 5.215676 12.157198 2.801044 9.726787 31 C 11.247005 6.620589 13.427236 4.229614 10.804093 32 H 4.930571 4.211799 4.837613 5.685543 6.023355 33 H 3.203506 3.816094 6.126253 4.646970 3.869982 34 H 2.644977 4.592453 5.110263 6.042239 4.134003 35 H 6.390863 4.862543 5.727400 4.886715 6.512236 36 H 6.128956 5.779473 4.315674 6.388855 6.559183 37 H 6.991043 4.636390 5.931115 5.351694 7.578698 38 H 3.677383 5.656729 5.119686 5.614995 3.141401 39 H 4.677414 7.270702 3.372761 7.413554 4.267012 40 H 5.003096 8.507872 2.161973 9.978247 6.284231 41 H 5.755395 9.427337 2.144303 9.832589 5.512390 42 H 1.081213 6.934030 5.131887 8.204540 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461780 44 H 3.134151 8.477137 6.176381 8.508774 1.081417 45 H 9.016709 2.729470 11.340682 2.164275 9.445134 46 H 7.369794 4.037321 8.850005 2.145964 7.036994 47 H 10.756324 5.069346 13.191313 3.407429 10.805252 48 H 9.440293 5.897360 11.142503 3.408302 8.796340 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716597 3.717229 2.451660 2.451943 1.428571 32 H 6.805121 6.137534 8.072388 7.516131 8.388234 33 H 5.724783 4.959246 6.827025 6.196992 7.035162 34 H 7.067312 6.504699 8.287861 7.812305 8.621915 35 H 6.224119 4.673032 7.163226 5.859150 7.011343 36 H 7.682947 6.353543 8.740545 7.592825 8.705895 37 H 6.511171 5.540300 7.606887 6.790542 7.733294 38 H 6.937322 5.272634 7.792691 6.348977 7.540692 39 H 8.799837 7.016075 9.685939 8.091628 9.375338 40 H 11.144929 10.237294 12.381635 11.568080 12.580708 41 H 11.211656 9.485819 12.145384 10.565197 11.855805 42 H 9.183172 8.526888 10.302073 9.719812 10.551070 43 H 2.918824 4.319596 4.254084 5.319526 5.296675 44 H 9.628723 8.166189 10.342582 8.990600 10.053524 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146710 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352678 3.259401 0.000000 34 H 9.983744 2.602147 1.779799 0.000000 35 H 8.252684 3.058808 4.254774 4.738210 0.000000 36 H 9.984338 2.498498 4.713489 4.524660 1.776397 37 H 9.041594 2.475767 4.854601 4.871505 1.774393 38 H 8.708387 4.031755 2.590982 3.460234 3.479934 39 H 10.524013 4.309883 4.524474 4.584988 3.530549 40 H 13.938096 4.492688 6.144220 4.648776 6.444180 41 H 13.000185 5.796715 6.597034 6.121138 5.549527 42 H 11.824366 4.890379 3.588092 2.544641 6.823648 43 H 6.630902 5.145047 4.654724 5.372549 5.919685 44 H 11.034060 6.955123 4.763837 5.186171 7.107916 45 H 4.580173 6.837133 5.914406 7.076253 6.693322 46 H 4.596625 5.569434 4.485387 6.007392 3.808857 47 H 2.673789 8.950447 7.708693 9.122360 8.184986 48 H 2.674431 8.045502 6.697130 8.343833 6.072764 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979795 4.813901 0.000000 39 H 3.150837 4.694774 2.413520 0.000000 40 H 4.942839 6.142396 6.049013 4.950044 0.000000 41 H 4.508294 6.276449 4.768310 2.500099 4.298667 42 H 6.392814 7.164346 4.507438 5.345853 4.639829 43 H 6.815962 5.598579 6.650131 8.331174 9.347681 44 H 7.242562 8.325090 3.665313 4.650117 7.100210 45 H 7.997210 6.729777 7.455354 9.302935 11.181122 46 H 5.517905 4.921052 4.374391 6.001125 9.482334 47 H 9.728416 8.524044 8.818594 10.742204 13.283613 48 H 7.835708 7.199002 6.444908 8.069132 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217750 0.000000 43 H 10.472521 7.597211 0.000000 44 H 5.775711 4.165363 9.283978 0.000000 45 H 11.649130 9.214153 2.256013 10.091634 0.000000 46 H 8.468141 7.982794 4.790291 7.426854 4.295988 47 H 13.195833 11.109532 4.703402 11.264659 2.453586 48 H 10.510191 10.134645 6.341527 8.971571 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333946462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1691. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000589 -0.000002933 -0.000002077 2 9 0.000000449 -0.000002011 -0.000000259 3 9 -0.000000160 0.000001268 0.000000452 4 8 -0.000000170 0.000001258 0.000000502 5 7 0.000000114 -0.000001023 0.000002783 6 7 0.000000367 -0.000000234 -0.000001593 7 7 0.000000056 0.000000129 0.000003291 8 7 -0.000000186 -0.000000918 0.000004758 9 7 -0.000000257 0.000002135 -0.000000785 10 6 -0.000000059 0.000000010 0.000000232 11 6 -0.000000094 -0.000000290 -0.000001312 12 6 0.000000134 -0.000001066 0.000001307 13 6 -0.000000170 0.000000387 0.000000004 14 6 -0.000000066 0.000000793 -0.000002535 15 6 0.000000053 -0.000000870 -0.000001079 16 6 -0.000000190 -0.000000666 -0.000000258 17 6 -0.000000208 0.000001707 0.000000820 18 6 -0.000000076 -0.000001158 -0.000001514 19 6 0.000000455 -0.000000374 0.000000284 20 6 -0.000000549 0.000002044 0.000000682 21 6 0.000000354 -0.000001455 0.000003498 22 6 0.000000605 -0.000002367 -0.000001616 23 6 -0.000000338 0.000001026 0.000000145 24 6 0.000000124 -0.000000369 -0.000001354 25 6 -0.000000385 0.000000346 0.000005018 26 6 0.000000619 -0.000001172 -0.000001481 27 6 -0.000000095 0.000001128 -0.000001326 28 6 0.000000293 -0.000000447 -0.000001632 29 6 -0.000000045 0.000001620 -0.000000564 30 6 -0.000000032 0.000000955 -0.000001158 31 6 -0.000000927 0.000001250 -0.000000512 32 1 0.000000375 -0.000001105 -0.000001755 33 1 0.000000177 -0.000001300 0.000001268 34 1 0.000000417 -0.000002117 0.000000862 35 1 -0.000000272 0.000001803 -0.000002121 36 1 -0.000000132 0.000001420 -0.000002341 37 1 -0.000000053 0.000000636 -0.000003509 38 1 -0.000000351 0.000001453 0.000001517 39 1 -0.000000507 0.000002569 0.000000782 40 1 0.000000187 -0.000001242 -0.000000233 41 1 -0.000000685 0.000003136 0.000000800 42 1 0.000000432 -0.000002521 0.000003211 43 1 0.000000746 -0.000003326 -0.000001991 44 1 -0.000000339 0.000001022 0.000005446 45 1 0.000000487 -0.000002290 -0.000001929 46 1 -0.000000288 0.000001577 -0.000000655 47 1 0.000000188 -0.000001152 -0.000001687 48 1 -0.000000583 0.000002730 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005446 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000087 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 3.27D-11 DEPred=-1.75D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.37624779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44481 0.55519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 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D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.834856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704284 2.570921 2 9 0 -3.564820 -1.109979 1.739313 3 9 0 -6.999551 -1.094726 -1.432813 4 8 0 -0.861947 0.278061 -1.256853 5 7 0 -2.124833 2.034348 0.723232 6 7 0 1.547883 -1.024379 0.235682 7 7 0 -1.821423 2.733845 -0.390127 8 7 0 -3.503557 3.733394 0.726717 9 7 0 8.642972 0.946358 -1.673443 10 6 0 -1.552119 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263595 12 6 0 -1.425656 0.802115 1.021569 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803085 -2.517110 -0.931030 15 6 0 0.477277 -1.386078 0.874178 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250989 -1.770247 18 6 0 2.648435 -0.970088 1.060240 19 6 0 -5.297761 -1.109806 0.177562 20 6 0 -4.837586 -0.460826 -2.112654 21 6 0 -3.129640 2.640727 1.372355 22 6 0 2.400715 -1.306946 2.367876 23 6 0 -5.712831 -0.887141 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678050 3.740844 -0.344519 26 6 0 5.121887 -0.592240 1.253815 27 6 0 4.010135 -0.145503 -0.841774 28 6 0 6.330832 -0.203712 0.702307 29 6 0 5.214309 0.244671 -1.404727 30 6 0 6.383948 0.218552 -0.633788 31 6 0 7.629338 0.619725 -1.207265 32 1 0 -1.530003 -2.010454 1.028556 33 1 0 -0.367219 1.031182 1.170261 34 1 0 -1.840321 0.404093 1.947701 35 1 0 -0.145411 -2.104235 -1.697323 36 1 0 -1.793420 -2.677837 -1.364708 37 1 0 -0.405319 -3.484083 -0.612454 38 1 0 -1.056708 1.232902 -1.319141 39 1 0 -2.797719 0.074427 -2.524081 40 1 0 -5.986096 -1.444428 0.944388 41 1 0 -5.196002 -0.299727 -3.123037 42 1 0 -3.543980 2.261828 2.296357 43 1 0 3.083540 -1.339303 3.204854 44 1 0 -2.698150 4.503505 -1.110944 45 1 0 5.101928 -0.923723 2.286721 46 1 0 3.099314 -0.127537 -1.429614 47 1 0 7.236911 -0.227458 1.298214 48 1 0 5.255667 0.571090 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064537 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119502 4.804410 7 N 5.922097 4.727465 6.523662 2.775370 1.349415 8 N 7.145111 4.948470 6.340054 4.780373 2.188069 9 N 9.346512 12.841558 15.776960 9.537487 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251819 9.965666 4.387434 5.650159 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793657 6.066201 4.199685 1.341154 22 C 1.711045 6.001791 10.141759 5.127950 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123665 5.183635 6.606412 25 C 7.063500 5.353429 6.575903 4.015153 2.087647 26 C 4.700494 8.715655 12.425769 6.547301 7.726283 27 C 4.971126 8.060531 11.066325 4.908043 6.696180 28 C 6.074675 9.991027 13.529662 7.470374 8.746864 29 C 6.288426 9.423013 12.287114 6.078147 7.848195 30 C 6.761767 10.313805 13.471495 7.272877 8.805565 31 C 8.186359 11.703990 14.730737 8.498301 10.043497 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933132 2.526415 5.187009 36 H 4.785421 3.902690 5.441937 3.101066 5.164690 37 H 3.825405 4.598872 7.061580 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417574 6.092137 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171674 6.683347 44 H 7.998423 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686015 12.661357 7.040526 7.963715 46 H 4.900507 7.444325 10.145075 3.985718 6.049810 47 H 6.774614 10.846695 14.521967 8.507374 9.648244 48 H 7.112147 9.903584 12.408735 6.237574 8.161456 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253001 0.000000 9 N 7.607158 10.693249 12.691198 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424067 1.545775 13 C 4.665947 3.410362 4.382624 11.816238 1.533408 14 C 3.019356 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650957 12.916639 2.574844 17 C 5.491901 3.694711 4.702141 12.207956 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213526 5.193969 14.212603 3.864356 20 C 6.826895 4.719138 5.237666 13.560919 3.841579 21 C 6.050144 2.196917 1.323096 12.277710 3.593239 22 C 2.313746 6.462277 7.934662 7.770162 4.805990 23 C 7.388677 5.366280 5.446551 14.482744 4.329510 24 C 2.452232 6.701660 8.602779 5.392138 5.542895 25 C 6.395506 1.322853 1.352428 11.736300 4.116249 26 C 3.741236 7.872417 9.663707 4.830544 6.827986 27 C 2.827723 6.519333 8.600091 4.831875 5.607094 28 C 4.875227 8.733952 10.593234 3.508965 7.927544 29 C 4.212376 7.531728 9.628885 3.510029 6.899303 30 C 5.068371 8.585696 10.581485 2.591095 7.963284 31 C 6.462915 9.718750 11.720775 1.162525 9.281024 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448671 2.159093 34 H 4.056040 3.300537 3.916810 11.104331 2.193421 35 H 2.787444 5.284391 7.157585 9.302815 2.826532 36 H 4.057028 5.498809 6.957191 11.052077 2.764092 37 H 3.253379 6.381019 7.967711 10.130453 3.498705 38 H 3.781096 1.923717 4.052784 9.710377 1.932044 39 H 5.263832 3.546748 4.945091 11.505358 2.707553 40 H 7.578888 6.048421 5.746322 15.052526 4.727222 41 H 7.568758 5.297088 5.826752 13.970371 4.711690 42 H 6.400984 3.226019 2.151955 12.884548 4.001868 43 H 3.357589 7.319363 8.675440 7.741403 5.824767 44 H 7.099275 2.102362 2.149127 11.899191 4.950428 45 H 4.104647 8.275028 9.908416 5.631971 7.117398 46 H 2.446319 5.786336 7.946977 5.651978 4.828375 47 H 5.842011 9.678492 11.461788 3.490787 8.905502 48 H 4.841937 7.678443 9.835785 3.492843 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565995 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698395 8.332607 6.601816 4.727230 27 C 5.216369 5.823904 7.054960 5.366524 4.118810 28 C 7.357298 7.827945 9.436252 7.675440 5.974247 29 C 6.578294 7.091319 8.324560 6.637836 5.503837 30 C 7.539264 8.004416 9.437792 7.695820 6.303773 31 C 8.913466 9.327052 10.736868 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352984 6.869387 8.599114 6.911004 4.857617 46 H 4.562622 5.229523 6.210443 4.602973 3.710318 47 H 8.297153 8.727922 10.419695 8.651796 6.871306 48 H 7.041767 7.527644 8.575418 6.965478 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287123 6.820671 4.493860 4.968099 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791933 1.469603 9.262375 9.160179 25 C 4.871492 4.318854 7.248288 5.537532 5.044198 26 C 9.122905 9.148625 2.509623 10.487863 10.513872 27 C 8.113222 7.573741 2.480287 9.413068 8.944090 28 C 10.318470 10.142677 3.778293 11.675639 11.520576 29 C 9.433833 8.741769 3.759709 10.716430 10.101460 30 C 10.463310 9.965838 4.270439 11.784954 11.338934 31 C 11.808580 11.183248 5.698989 13.115598 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620961 5.466217 5.743501 34 H 2.891718 4.126244 4.777540 4.168834 5.120369 35 H 4.553601 3.838183 4.086076 5.572324 4.988968 36 H 3.356483 2.997681 5.341054 4.137358 3.839467 37 H 4.534306 4.626661 4.294588 5.495208 5.570967 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780479 7.093608 4.351201 5.340940 43 H 7.572335 8.327944 2.219235 8.914223 9.580806 44 H 5.757948 4.867452 7.953630 6.318820 5.497745 45 H 9.245018 9.539575 2.743361 10.613044 10.879463 46 H 7.351394 6.614983 2.666938 8.605738 7.973206 47 H 11.249333 11.172311 4.654271 12.615562 12.549182 48 H 9.774628 8.825225 4.627522 11.001998 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816096 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943986 0.000000 26 C 8.863060 3.026007 11.097042 1.402629 9.064730 27 C 7.977583 3.773730 9.755368 1.402182 7.751309 28 C 9.901532 4.408749 12.200890 2.424060 9.890163 29 C 9.114536 4.955438 10.989121 2.424701 8.696931 30 C 10.019975 5.215676 12.157198 2.801044 9.726769 31 C 11.246977 6.620589 13.427235 4.229613 10.804072 32 H 4.930570 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646953 3.869983 34 H 2.644977 4.592448 5.110264 6.042223 4.134002 35 H 6.390869 4.862538 5.727411 4.886717 6.512242 36 H 6.128958 5.779472 4.315679 6.388859 6.559179 37 H 6.991044 4.636391 5.931114 5.351709 7.578699 38 H 3.677386 5.656739 5.119683 5.614995 3.141403 39 H 4.677422 7.270705 3.372761 7.413557 4.267016 40 H 5.003098 8.507868 2.161972 9.978244 6.284226 41 H 5.755404 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934022 5.131898 8.204518 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461789 44 H 3.134150 8.477143 6.176376 8.508764 1.081417 45 H 9.016655 2.729468 11.340676 2.164275 9.445087 46 H 7.369816 4.037323 8.850013 2.145964 7.037027 47 H 10.756270 5.069346 13.191308 3.407429 10.805204 48 H 9.440300 5.897362 11.142509 3.408302 8.796358 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724751 4.959244 6.826993 6.196985 7.035141 34 H 7.067284 6.504695 8.287833 7.812298 8.621897 35 H 6.224129 4.673024 7.163235 5.859144 7.011346 36 H 7.682959 6.353537 8.740556 7.592821 8.705898 37 H 6.511200 5.540301 7.606915 6.790547 7.733311 38 H 6.937311 5.272644 7.792680 6.348983 7.540688 39 H 8.799836 7.016082 9.685938 8.091634 9.375340 40 H 11.144921 10.237295 12.381627 11.568080 12.580704 41 H 11.211657 9.485827 12.145385 10.565204 11.855809 42 H 9.183129 8.526885 10.302029 9.719803 10.551041 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628691 8.166200 10.342548 8.990606 10.053507 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352656 3.259402 0.000000 34 H 9.983724 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713485 4.524660 1.776397 37 H 9.041612 2.475765 4.854600 4.871502 1.774394 38 H 8.708381 4.031755 2.590986 3.460236 3.479938 39 H 10.524014 4.309880 4.524474 4.584989 3.530557 40 H 13.938091 4.492687 6.144220 4.648776 6.444190 41 H 13.000189 5.796712 6.597035 6.121140 5.549539 42 H 11.824335 4.890380 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654730 5.372547 5.919678 44 H 11.034040 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837139 5.914364 7.076216 6.693338 46 H 4.596625 5.569430 4.485402 6.007402 3.808837 47 H 2.673788 8.950451 7.708654 9.122325 8.184999 48 H 2.674431 8.045499 6.697132 8.343833 6.072753 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150828 4.694772 2.413517 0.000000 40 H 4.942849 6.142395 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345863 4.639836 43 H 6.815960 5.598576 6.650145 8.331178 9.347676 44 H 7.242556 8.325090 3.665314 4.650119 7.100203 45 H 7.997229 6.729816 7.455338 9.302931 11.181112 46 H 5.517888 4.921037 4.374416 6.001137 9.482339 47 H 9.728432 8.524080 8.818577 10.742200 13.283603 48 H 7.835698 7.198998 6.444921 8.069141 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649129 9.214095 2.256007 10.091588 0.000000 46 H 8.468152 7.982811 4.790295 7.426890 4.295988 47 H 13.195833 11.109475 4.703400 11.264612 2.453586 48 H 10.510201 10.134649 6.341531 8.971592 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335295656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2461 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000580 -0.000002711 -0.000001882 2 9 0.000000416 -0.000002003 -0.000000320 3 9 -0.000000220 0.000001274 0.000000410 4 8 -0.000000312 0.000001305 0.000000583 5 7 0.000000151 -0.000000806 0.000002579 6 7 0.000000098 -0.000000237 -0.000001291 7 7 -0.000000261 0.000000379 0.000003481 8 7 -0.000000046 -0.000000810 0.000004812 9 7 -0.000000263 0.000002090 -0.000000768 10 6 0.000000046 0.000000097 0.000000206 11 6 0.000000125 -0.000000322 -0.000001389 12 6 0.000000189 -0.000001150 0.000001256 13 6 -0.000000022 0.000000392 0.000000239 14 6 -0.000000105 0.000000955 -0.000002410 15 6 0.000000194 -0.000000956 -0.000001510 16 6 0.000000128 -0.000000672 0.000000025 17 6 -0.000000398 0.000001760 0.000000501 18 6 0.000000332 -0.000001031 -0.000001522 19 6 0.000000019 -0.000000398 -0.000000010 20 6 -0.000000425 0.000002062 0.000000634 21 6 0.000000210 -0.000001711 0.000003635 22 6 0.000000553 -0.000002468 -0.000001841 23 6 -0.000000242 0.000000978 0.000000323 24 6 0.000000136 -0.000000419 -0.000001350 25 6 -0.000000056 0.000000143 0.000004558 26 6 0.000000238 -0.000001181 -0.000001674 27 6 -0.000000160 0.000001001 -0.000000823 28 6 0.000000163 -0.000000536 -0.000001556 29 6 -0.000000230 0.000001666 -0.000000698 30 6 -0.000000003 0.000000903 -0.000001053 31 6 -0.000000609 0.000001427 -0.000000703 32 1 0.000000276 -0.000001180 -0.000001732 33 1 0.000000184 -0.000001289 0.000001268 34 1 0.000000396 -0.000002169 0.000000917 35 1 -0.000000286 0.000001783 -0.000002123 36 1 -0.000000205 0.000001366 -0.000002396 37 1 -0.000000005 0.000000614 -0.000003543 38 1 -0.000000306 0.000001315 0.000001649 39 1 -0.000000534 0.000002577 0.000000771 40 1 0.000000257 -0.000001237 -0.000000185 41 1 -0.000000637 0.000003134 0.000000881 42 1 0.000000378 -0.000002606 0.000003288 43 1 0.000000721 -0.000003333 -0.000001979 44 1 -0.000000401 0.000001091 0.000005471 45 1 0.000000518 -0.000002306 -0.000001967 46 1 -0.000000298 0.000001629 -0.000000695 47 1 0.000000260 -0.000001181 -0.000001684 48 1 -0.000000542 0.000002767 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001491 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 0.000000034 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= -8.64D-12 DEPred=-1.83D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.61093028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59130 0.40870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 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1.98250 -0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 -0.00000 0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 0.00000 2.05561 A44 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 -0.00000 0.00000 0.00000 2.07653 A47 2.20604 0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 0.00000 -0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 -0.00000 0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.444359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704273 2.570926 2 9 0 -3.564822 -1.109979 1.739313 3 9 0 -6.999548 -1.094732 -1.432819 4 8 0 -0.861946 0.278063 -1.256850 5 7 0 -2.124837 2.034350 0.723231 6 7 0 1.547884 -1.024378 0.235684 7 7 0 -1.821425 2.733846 -0.390126 8 7 0 -3.503563 3.733393 0.726712 9 7 0 8.642973 0.946351 -1.673448 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886020 -1.565476 0.263599 12 6 0 -1.425659 0.802117 1.021571 13 6 0 -3.028446 -0.454669 -0.474032 14 6 0 -0.803084 -2.517109 -0.931024 15 6 0 0.477278 -1.386074 0.874182 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505737 -0.250990 -1.770248 18 6 0 2.648436 -0.970085 1.060242 19 6 0 -5.297761 -1.109809 0.177559 20 6 0 -4.837583 -0.460830 -2.112657 21 6 0 -3.129646 2.640727 1.372352 22 6 0 2.400716 -1.306937 2.367879 23 6 0 -5.712829 -0.887146 -1.126578 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678054 3.740844 -0.344521 26 6 0 5.121892 -0.592257 1.253809 27 6 0 4.010133 -0.145489 -0.841770 28 6 0 6.330837 -0.203730 0.702300 29 6 0 5.214307 0.244684 -1.404724 30 6 0 6.383949 0.218548 -0.633790 31 6 0 7.629339 0.619719 -1.207269 32 1 0 -1.530002 -2.010451 1.028561 33 1 0 -0.367223 1.031186 1.170264 34 1 0 -1.840325 0.404096 1.947703 35 1 0 -0.145411 -2.104234 -1.697319 36 1 0 -1.793419 -2.677839 -1.364702 37 1 0 -0.405316 -3.484081 -0.612447 38 1 0 -1.056707 1.232903 -1.319139 39 1 0 -2.797716 0.074426 -2.524080 40 1 0 -5.986096 -1.444432 0.944384 41 1 0 -5.195998 -0.299730 -3.123040 42 1 0 -3.543989 2.261827 2.296353 43 1 0 3.083541 -1.339290 3.204857 44 1 0 -2.698153 4.503505 -1.110946 45 1 0 5.101935 -0.923753 2.286710 46 1 0 3.099309 -0.127510 -1.429605 47 1 0 7.236918 -0.227490 1.298202 48 1 0 5.255662 0.571114 -2.438478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601768 4.267223 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804414 7 N 5.922093 4.727467 6.523663 2.775370 1.349415 8 N 7.145109 4.948471 6.340053 4.780373 2.188069 9 N 9.346511 12.841561 15.776958 9.537487 11.084834 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650162 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946306 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127948 5.860861 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183634 6.606417 25 C 7.063497 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715661 12.425770 6.547303 7.726296 27 C 4.971126 8.060532 11.066322 4.908038 6.696176 28 C 6.074674 9.991033 13.529663 7.470376 8.746877 29 C 6.288425 9.423014 12.287111 6.078144 7.848193 30 C 6.761766 10.313808 13.471494 7.272877 8.805571 31 C 8.186358 11.703992 14.730735 8.498300 10.043503 32 H 2.768740 2.335918 6.067361 3.302529 4.099691 33 H 3.269598 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933128 2.526415 5.187009 36 H 4.785422 3.902686 5.441935 3.101069 5.164690 37 H 3.825408 4.598871 7.061579 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417573 6.092135 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171671 6.683346 44 H 7.998419 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686023 12.661359 7.040529 7.963734 46 H 4.900507 7.444322 10.145070 3.985709 6.049797 47 H 6.774614 10.846702 14.521968 8.507377 9.648262 48 H 7.112147 9.903583 12.408730 6.237568 8.161448 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253001 0.000000 9 N 7.607158 10.693254 12.691206 0.000000 10 C 3.226063 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410363 4.382623 11.816238 1.533407 14 C 3.019355 5.376069 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293474 4.650957 12.916640 2.574844 17 C 5.491901 3.694711 4.702140 12.207954 2.546485 18 C 1.376248 5.983504 7.751196 6.861505 4.433053 19 C 6.846424 5.213527 5.193969 14.212603 3.864356 20 C 6.826894 4.719139 5.237664 13.560916 3.841579 21 C 6.050148 2.196917 1.323096 12.277719 3.593238 22 C 2.313746 6.462275 7.934663 7.770161 4.805990 23 C 7.388676 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701663 8.602785 5.392137 5.542896 25 C 6.395508 1.322852 1.352428 11.736306 4.116248 26 C 3.741235 7.872428 9.663724 4.830544 6.827990 27 C 2.827724 6.519326 8.600086 4.831874 5.607092 28 C 4.875226 8.733963 10.593250 3.508965 7.927547 29 C 4.212377 7.531724 9.628882 3.510028 6.899301 30 C 5.068370 8.585700 10.581493 2.591095 7.963285 31 C 6.462915 9.718754 11.720783 1.162525 9.281025 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960813 2.729208 4.163567 9.448678 2.159093 34 H 4.056045 3.300537 3.916810 11.104337 2.193421 35 H 2.787442 5.284392 7.157583 9.302813 2.826532 36 H 4.057027 5.498810 6.957190 11.052075 2.764092 37 H 3.253376 6.381020 7.967711 10.130448 3.498705 38 H 3.781096 1.923717 4.052784 9.710378 1.932044 39 H 5.263830 3.546748 4.945089 11.505355 2.707553 40 H 7.578889 6.048423 5.746322 15.052526 4.727222 41 H 7.568757 5.297089 5.826749 13.970367 4.711690 42 H 6.400989 3.226019 2.151955 12.884558 4.001867 43 H 3.357589 7.319360 8.675440 7.741402 5.824766 44 H 7.099276 2.102362 2.149127 11.899197 4.950428 45 H 4.104645 8.275046 9.908440 5.631970 7.117404 46 H 2.446320 5.786320 7.946961 5.651977 4.828369 47 H 5.842010 9.678509 11.461811 3.490787 8.905507 48 H 4.841938 7.678432 9.835775 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698406 8.332609 6.601810 4.727230 27 C 5.216370 5.823902 7.054957 5.366527 4.118811 28 C 7.357297 7.827956 9.436255 7.675434 5.974247 29 C 6.578295 7.091318 8.324558 6.637838 5.503837 30 C 7.539263 8.004421 9.437793 7.695818 6.303773 31 C 8.913465 9.327057 10.736868 9.001209 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352982 6.869402 8.599118 6.910994 4.857615 46 H 4.562623 5.229514 6.210438 4.602982 3.710319 47 H 8.297152 8.727936 10.419699 8.651788 6.871306 48 H 7.041768 7.527640 8.575415 6.965483 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820675 4.493859 4.968097 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160178 25 C 4.871493 4.318854 7.248290 5.537533 5.044198 26 C 9.122909 9.148626 2.509623 10.487866 10.513872 27 C 8.113221 7.573738 2.480287 9.413067 8.944086 28 C 10.318474 10.142677 3.778293 11.675642 11.520576 29 C 9.433832 8.741766 3.759709 10.716429 10.101456 30 C 10.463311 9.965836 4.270439 11.784955 11.338932 31 C 11.808581 11.183246 5.698989 13.115598 12.546372 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743501 34 H 2.891718 4.126244 4.777545 4.168834 5.120368 35 H 4.553598 3.838180 4.086076 5.572321 4.988964 36 H 3.356480 2.997682 5.341053 4.137354 3.839466 37 H 4.534305 4.626661 4.294586 5.495206 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665858 4.780476 7.093613 4.351199 5.340937 43 H 7.572337 8.327944 2.219235 8.914225 9.580806 44 H 5.757950 4.867452 7.953631 6.318821 5.497745 45 H 9.245024 9.539577 2.743361 10.613049 10.879464 46 H 7.351390 6.614977 2.666938 8.605735 7.973200 47 H 11.249338 11.172313 4.654271 12.615566 12.549182 48 H 9.774625 8.825220 4.627522 11.001995 10.151092 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816102 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943990 0.000000 26 C 8.863076 3.026007 11.097044 1.402629 9.064744 27 C 7.977580 3.773729 9.755366 1.402182 7.751302 28 C 9.901548 4.408749 12.200891 2.424060 9.890177 29 C 9.114534 4.955437 10.989118 2.424701 8.696927 30 C 10.019983 5.215676 12.157197 2.801043 9.726774 31 C 11.246985 6.620588 13.427234 4.229613 10.804078 32 H 4.930570 4.211799 4.837611 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646959 3.869982 34 H 2.644976 4.592451 5.110264 6.042229 4.134002 35 H 6.390868 4.862538 5.727408 4.886715 6.512241 36 H 6.128957 5.779472 4.315676 6.388857 6.559180 37 H 6.991043 4.636391 5.931113 5.351705 7.578698 38 H 3.677386 5.656736 5.119683 5.614995 3.141403 39 H 4.677420 7.270704 3.372761 7.413555 4.267015 40 H 5.003098 8.507870 2.161972 9.978245 6.284227 41 H 5.755402 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934025 5.131896 8.204526 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477141 6.176377 8.508767 1.081417 45 H 9.016679 2.729469 11.340678 2.164275 9.445108 46 H 7.369802 4.037323 8.850009 2.145964 7.037009 47 H 10.756292 5.069346 13.191310 3.407429 10.805224 48 H 9.440293 5.897361 11.142505 3.408302 8.796346 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137533 8.072389 7.516130 8.388234 33 H 5.724764 4.959243 6.827006 6.196985 7.035148 34 H 7.067296 6.504695 8.287844 7.812299 8.621903 35 H 6.224123 4.673028 7.163230 5.859147 7.011344 36 H 7.682954 6.353540 8.740551 7.592823 8.705897 37 H 6.511189 5.540305 7.606906 6.790549 7.733307 38 H 6.937316 5.272638 7.792685 6.348978 7.540688 39 H 8.799836 7.016078 9.685937 8.091630 9.375337 40 H 11.144925 10.237294 12.381631 11.568079 12.580705 41 H 11.211656 9.485822 12.145384 10.565200 11.855806 42 H 9.183147 8.526883 10.302046 9.719804 10.551051 43 H 2.918822 4.319598 4.254083 5.319528 5.296675 44 H 9.628705 8.166192 10.342561 8.990600 10.053512 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352662 3.259401 0.000000 34 H 9.983730 2.602145 1.779798 0.000000 35 H 8.252685 3.058808 4.254773 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041608 2.475765 4.854601 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309881 4.524474 4.584989 3.530555 40 H 13.938092 4.492687 6.144220 4.648777 6.444186 41 H 13.000186 5.796713 6.597035 6.121140 5.549536 42 H 11.824345 4.890379 3.588091 2.544640 6.823653 43 H 6.630902 5.145046 4.654728 5.372549 5.919679 44 H 11.034045 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837136 5.914382 7.076233 6.693329 46 H 4.596624 5.569432 4.485392 6.007395 3.808847 47 H 2.673788 8.950449 7.708670 9.122340 8.184992 48 H 2.674430 8.045501 6.697128 8.343831 6.072759 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942844 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639835 43 H 6.815961 5.598577 6.650141 8.331177 9.347679 44 H 7.242557 8.325090 3.665313 4.650118 7.100205 45 H 7.997220 6.729800 7.455346 9.302932 11.181117 46 H 5.517896 4.921048 4.374403 6.001130 9.482336 47 H 9.728425 8.524066 8.818585 10.742201 13.283608 48 H 7.835703 7.199005 6.444912 8.069135 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775710 4.165362 9.283986 0.000000 45 H 11.649129 9.214120 2.256010 10.091608 0.000000 46 H 8.468146 7.982800 4.790293 7.426870 4.295988 47 H 13.195832 11.109498 4.703401 11.264632 2.453586 48 H 10.510195 10.134643 6.341529 8.971578 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335083646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2919 1150. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000628 -0.000002721 -0.000001912 2 9 0.000000407 -0.000001997 -0.000000348 3 9 -0.000000286 0.000001267 0.000000393 4 8 -0.000000285 0.000001280 0.000000567 5 7 0.000000054 -0.000000903 0.000002792 6 7 0.000000063 -0.000000203 -0.000001364 7 7 -0.000000139 0.000000337 0.000003335 8 7 0.000000111 -0.000000964 0.000004792 9 7 -0.000000412 0.000002049 -0.000000700 10 6 -0.000000028 0.000000051 0.000000192 11 6 0.000000105 -0.000000311 -0.000001396 12 6 0.000000193 -0.000001179 0.000001235 13 6 -0.000000105 0.000000382 0.000000253 14 6 -0.000000108 0.000000944 -0.000002421 15 6 0.000000234 -0.000000961 -0.000001457 16 6 0.000000147 -0.000000646 -0.000000046 17 6 -0.000000333 0.000001745 0.000000602 18 6 0.000000235 -0.000001064 -0.000001453 19 6 0.000000108 -0.000000393 0.000000064 20 6 -0.000000417 0.000002074 0.000000593 21 6 0.000000173 -0.000001543 0.000003543 22 6 0.000000530 -0.000002497 -0.000001779 23 6 -0.000000219 0.000000983 0.000000345 24 6 0.000000115 -0.000000421 -0.000001353 25 6 -0.000000297 0.000000319 0.000004690 26 6 0.000000331 -0.000001183 -0.000001580 27 6 -0.000000174 0.000001023 -0.000000952 28 6 0.000000154 -0.000000544 -0.000001473 29 6 -0.000000288 0.000001652 -0.000000738 30 6 -0.000000152 0.000000868 -0.000001006 31 6 -0.000000202 0.000001551 -0.000000887 32 1 0.000000287 -0.000001174 -0.000001736 33 1 0.000000221 -0.000001276 0.000001272 34 1 0.000000400 -0.000002162 0.000000903 35 1 -0.000000284 0.000001785 -0.000002120 36 1 -0.000000197 0.000001371 -0.000002392 37 1 -0.000000007 0.000000616 -0.000003539 38 1 -0.000000319 0.000001345 0.000001651 39 1 -0.000000534 0.000002575 0.000000752 40 1 0.000000243 -0.000001233 -0.000000192 41 1 -0.000000648 0.000003134 0.000000862 42 1 0.000000419 -0.000002596 0.000003243 43 1 0.000000724 -0.000003338 -0.000001988 44 1 -0.000000376 0.000001055 0.000005467 45 1 0.000000499 -0.000002278 -0.000001955 46 1 -0.000000309 0.000001589 -0.000000696 47 1 0.000000273 -0.000001146 -0.000001662 48 1 -0.000000535 0.000002742 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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= -2.73D-12 DEPred=-5.44D-12 R= 5.01D-01 Trust test= 5.01D-01 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.49899110D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.991390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704302 2.570913 2 9 0 -3.564817 -1.109979 1.739313 3 9 0 -6.999555 -1.094716 -1.432807 4 8 0 -0.861948 0.278060 -1.256857 5 7 0 -2.124827 2.034346 0.723234 6 7 0 1.547882 -1.024381 0.235679 7 7 0 -1.821420 2.733844 -0.390125 8 7 0 -3.503549 3.733394 0.726726 9 7 0 8.642969 0.946368 -1.673437 10 6 0 -1.552119 -0.212996 -0.137305 11 6 0 -0.886022 -1.565481 0.263589 12 6 0 -1.425652 0.802111 1.021568 13 6 0 -3.028448 -0.454668 -0.474034 14 6 0 -0.803087 -2.517111 -0.931037 15 6 0 0.477277 -1.386084 0.874173 16 6 0 -3.962271 -0.887624 0.467560 17 6 0 -3.505742 -0.250985 -1.770247 18 6 0 2.648434 -0.970093 1.060238 19 6 0 -5.297762 -1.109800 0.177565 20 6 0 -4.837590 -0.460820 -2.112652 21 6 0 -3.129631 2.640726 1.372362 22 6 0 2.400714 -1.306961 2.367872 23 6 0 -5.712834 -0.887134 -1.126570 24 6 0 3.943315 -0.567491 0.493732 25 6 0 -2.678046 3.740844 -0.344513 26 6 0 5.121880 -0.592210 1.253825 27 6 0 4.010139 -0.145531 -0.841782 28 6 0 6.330825 -0.203679 0.702318 29 6 0 5.214313 0.244646 -1.404734 30 6 0 6.383946 0.218557 -0.633785 31 6 0 7.629336 0.619733 -1.207261 32 1 0 -1.530005 -2.010458 1.028550 33 1 0 -0.367214 1.031177 1.170257 34 1 0 -1.840315 0.404088 1.947700 35 1 0 -0.145410 -2.104237 -1.697328 36 1 0 -1.793422 -2.677834 -1.364718 37 1 0 -0.405326 -3.484086 -0.612462 38 1 0 -1.056709 1.232901 -1.319144 39 1 0 -2.797723 0.074429 -2.524081 40 1 0 -5.986096 -1.444422 0.944392 41 1 0 -5.196007 -0.299719 -3.123034 42 1 0 -3.543968 2.261827 2.296365 43 1 0 3.083539 -1.339325 3.204849 44 1 0 -2.698147 4.503506 -1.110937 45 1 0 5.101916 -0.923668 2.286738 46 1 0 3.099322 -0.127588 -1.429630 47 1 0 7.236898 -0.227400 1.298233 48 1 0 5.255675 0.571043 -2.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601775 4.267222 6.291716 0.000000 5 N 5.064541 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329909 8.709045 3.119502 4.804405 7 N 5.922103 4.727463 6.523660 2.775371 1.349415 8 N 7.145116 4.948469 6.340054 4.780375 2.188069 9 N 9.346512 12.841553 15.776961 9.537485 11.084817 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906057 14 C 3.915725 4.091203 6.377397 2.814713 5.019898 15 C 1.747557 4.142852 7.830074 3.017314 4.300357 16 C 5.223597 1.350839 3.588785 3.734225 3.461138 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251816 9.965665 4.387435 5.650155 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650503 21 C 5.946311 3.793656 6.066202 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127953 5.860861 23 C 7.489515 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630060 11.123665 5.183635 6.606405 25 C 7.063506 5.353427 6.575901 4.015153 2.087647 26 C 4.700494 8.715647 12.425767 6.547297 7.726260 27 C 4.971127 8.060532 11.066329 4.908049 6.696189 28 C 6.074675 9.991019 13.529661 7.470369 8.746842 29 C 6.288426 9.423013 12.287118 6.078152 7.848201 30 C 6.761767 10.313801 13.471496 7.272877 8.805556 31 C 8.186359 11.703985 14.730738 8.498300 10.043487 32 H 2.768738 2.335917 6.067358 3.302529 4.099692 33 H 3.269608 3.890120 7.435274 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948879 6.933139 2.526417 5.187011 36 H 4.785419 3.902694 5.441941 3.101062 5.164689 37 H 3.825401 4.598871 7.061580 3.844151 5.932442 38 H 5.198062 4.597157 6.383427 0.976490 2.440184 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933466 2.570281 2.607770 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417574 6.092141 4.873802 2.130833 43 H 2.446576 6.811831 11.101192 6.171679 6.683349 44 H 7.998429 6.355017 7.067234 4.609480 3.128838 45 H 4.431603 8.686003 12.661354 7.040518 7.963681 46 H 4.900508 7.444330 10.145081 3.985732 6.049836 47 H 6.774614 10.846684 14.521963 8.507367 9.648214 48 H 7.112148 9.903587 12.408740 6.237582 8.161472 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956615 2.253001 0.000000 9 N 7.607158 10.693241 12.691186 0.000000 10 C 3.226060 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577093 2.425098 3.605136 10.424059 1.545775 13 C 4.665946 3.410361 4.382625 11.816237 1.533408 14 C 3.019359 5.376069 7.007816 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516725 4.293471 4.650956 12.916636 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983501 7.751187 6.861506 4.433051 19 C 6.846423 5.213523 5.193968 14.212601 3.864356 20 C 6.826896 4.719137 5.237667 13.560921 3.841580 21 C 6.050139 2.196917 1.323096 12.277697 3.593239 22 C 2.313746 6.462279 7.934661 7.770162 4.805991 23 C 7.388677 5.366278 5.446552 14.482744 4.329510 24 C 2.452232 6.701656 8.602772 5.392137 5.542893 25 C 6.395503 1.322853 1.352428 11.736291 4.116249 26 C 3.741238 7.872396 9.663680 4.830544 6.827980 27 C 2.827722 6.519346 8.600103 4.831874 5.607098 28 C 4.875228 8.733932 10.593207 3.508965 7.927537 29 C 4.212375 7.531738 9.628894 3.510028 6.899305 30 C 5.068370 8.585690 10.581475 2.591095 7.963281 31 C 6.462915 9.718742 11.720764 1.162525 9.281021 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960801 2.729209 4.163567 9.448661 2.159093 34 H 4.056034 3.300537 3.916810 11.104321 2.193421 35 H 2.787444 5.284394 7.157588 9.302815 2.826534 36 H 4.057029 5.498806 6.957191 11.052077 2.764090 37 H 3.253385 6.381019 7.967711 10.130461 3.498705 38 H 3.781096 1.923717 4.052786 9.710375 1.932044 39 H 5.263833 3.546748 4.945094 11.505360 2.707553 40 H 7.578887 6.048419 5.746321 15.052523 4.727223 41 H 7.568760 5.297087 5.826754 13.970374 4.711690 42 H 6.400978 3.226019 2.151955 12.884533 4.001870 43 H 3.357589 7.319369 8.675442 7.741404 5.824769 44 H 7.099272 2.102362 2.149127 11.899183 4.950427 45 H 4.104650 8.274997 9.908375 5.631970 7.117388 46 H 2.446316 5.786369 7.947009 5.651977 4.828385 47 H 5.842013 9.678463 11.461750 3.490787 8.905493 48 H 4.841935 7.678464 9.835807 3.492842 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819915 4.485909 17 C 3.567537 3.637309 1.396232 3.625457 4.913842 18 C 3.671717 4.443014 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838556 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166256 6.698377 8.332602 6.601826 4.727231 27 C 5.216368 5.823910 7.054964 5.366518 4.118810 28 C 7.357299 7.827928 9.436248 7.675449 5.974248 29 C 6.578294 7.091322 8.324563 6.637831 5.503837 30 C 7.539264 8.004408 9.437791 7.695823 6.303773 31 C 8.913465 9.327043 10.736866 9.001214 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180702 3.539694 1.090966 2.741551 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744708 39 H 3.756995 3.870882 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710283 3.426300 5.386968 7.024529 42 H 5.083812 2.871087 3.914104 6.384888 5.612512 43 H 4.945661 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352988 6.869361 8.599107 6.911021 4.857619 46 H 4.562619 5.229541 6.210452 4.602958 3.710316 47 H 8.297155 8.727899 10.419689 8.651809 6.871307 48 H 7.041765 7.527655 8.575424 6.965468 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736470 4.287125 6.820665 4.493861 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791934 1.469604 9.262374 9.160181 25 C 4.871490 4.318854 7.248285 5.537530 5.044198 26 C 9.122899 9.148623 2.509623 10.487858 10.513871 27 C 8.113225 7.573746 2.480287 9.413071 8.944095 28 C 10.318465 10.142675 3.778293 11.675634 11.520575 29 C 9.433834 8.741774 3.759709 10.716432 10.101465 30 C 10.463308 9.965839 4.270439 11.784953 11.338936 31 C 11.808578 11.183249 5.698989 13.115596 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620955 5.466216 5.743501 34 H 2.891718 4.126245 4.777533 4.168834 5.120369 35 H 4.553606 3.838189 4.086075 5.572330 4.988975 36 H 3.356487 2.997680 5.341055 4.137362 3.839468 37 H 4.534306 4.626660 4.294594 5.495207 5.570967 38 H 4.016370 2.898823 4.923690 5.070988 4.218223 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152501 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665862 4.780483 7.093600 4.351204 5.340945 43 H 7.572333 8.327946 2.219236 8.914220 9.580807 44 H 5.757946 4.867452 7.953628 6.318816 5.497743 45 H 9.245010 9.539571 2.743362 10.613037 10.879460 46 H 7.351401 6.614992 2.666938 8.605744 7.973214 47 H 11.249325 11.172307 4.654272 12.615555 12.549179 48 H 9.774632 8.825232 4.627522 11.002002 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816087 2.537486 9.796365 0.000000 25 C 2.088503 7.657099 5.589252 7.943981 0.000000 26 C 8.863034 3.026007 11.097040 1.402629 9.064706 27 C 7.977592 3.773731 9.755372 1.402182 7.751323 28 C 9.901506 4.408749 12.200887 2.424060 9.890140 29 C 9.114542 4.955439 10.989124 2.424701 8.696942 30 C 10.019964 5.215677 12.157198 2.801043 9.726761 31 C 11.246965 6.620590 13.427235 4.229613 10.804063 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816096 6.126253 4.646944 3.869983 34 H 2.644976 4.592445 5.110264 6.042215 4.134002 35 H 6.390872 4.862535 5.727418 4.886717 6.512245 36 H 6.128959 5.779472 4.315682 6.388860 6.559177 37 H 6.991044 4.636391 5.931113 5.351717 7.578699 38 H 3.677388 5.656744 5.119681 5.614995 3.141404 39 H 4.677426 7.270707 3.372761 7.413559 4.267018 40 H 5.003098 8.507865 2.161972 9.978242 6.284223 41 H 5.755407 9.427341 2.144303 9.832595 5.512392 42 H 1.081213 6.934017 5.131902 8.204507 3.148261 43 H 7.602782 1.080661 9.815388 2.947049 8.461794 44 H 3.134150 8.477146 6.176373 8.508760 1.081417 45 H 9.016616 2.729467 11.340671 2.164276 9.445050 46 H 7.369842 4.037325 8.850020 2.145964 7.037061 47 H 10.756234 5.069345 13.191303 3.407429 10.805170 48 H 9.440318 5.897364 11.142515 3.408302 8.796383 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516129 8.388234 33 H 5.724729 4.959250 6.826973 6.196988 7.035132 34 H 7.067265 6.504699 8.287815 7.812299 8.621888 35 H 6.224136 4.673016 7.163242 5.859138 7.011347 36 H 7.682968 6.353530 8.740564 7.592815 8.705900 37 H 6.511220 5.540296 7.606934 6.790544 7.733320 38 H 6.937302 5.272656 7.792671 6.348992 7.540687 39 H 8.799835 7.016088 9.685937 8.091640 9.375341 40 H 11.144916 10.237297 12.381622 11.568082 12.580703 41 H 11.211657 9.485833 12.145386 10.565210 11.855812 42 H 9.183101 8.526891 10.302001 9.719807 10.551029 43 H 2.918820 4.319602 4.254082 5.319532 5.296677 44 H 9.628668 8.166216 10.342524 8.990619 10.053500 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352645 3.259402 0.000000 34 H 9.983715 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254769 4.738209 0.000000 36 H 9.984343 2.498502 4.713483 4.524661 1.776397 37 H 9.041621 2.475763 4.854600 4.871501 1.774394 38 H 8.708379 4.031755 2.590987 3.460237 3.479939 39 H 10.524016 4.309878 4.524475 4.584990 3.530562 40 H 13.938089 4.492686 6.144220 4.648776 6.444195 41 H 13.000192 5.796710 6.597035 6.121140 5.549546 42 H 11.824322 4.890380 3.588089 2.544640 6.823657 43 H 6.630904 5.145044 4.654733 5.372546 5.919674 44 H 11.034032 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837143 5.914333 7.076189 6.693352 46 H 4.596624 5.569427 4.485423 6.007416 3.808818 47 H 2.673788 8.950453 7.708627 9.122302 8.185009 48 H 2.674431 8.045497 6.697143 8.343841 6.072741 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813903 0.000000 39 H 3.150824 4.694772 2.413516 0.000000 40 H 4.942854 6.142395 6.049009 4.950044 0.000000 41 H 4.508291 6.276448 4.768305 2.500100 4.298667 42 H 6.392823 7.164347 4.507444 5.345867 4.639839 43 H 6.815959 5.598575 6.650151 8.331181 9.347673 44 H 7.242553 8.325090 3.665314 4.650119 7.100199 45 H 7.997245 6.729846 7.455323 9.302928 11.181104 46 H 5.517872 4.921017 4.374441 6.001148 9.482344 47 H 9.728444 8.524104 8.818564 10.742197 13.283596 48 H 7.835686 7.198987 6.444936 8.069149 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217768 0.000000 43 H 10.472525 7.597203 0.000000 44 H 5.775708 4.165362 9.283995 0.000000 45 H 11.649128 9.214054 2.256002 10.091551 0.000000 46 H 8.468160 7.982834 4.790298 7.426927 4.295989 47 H 13.195832 11.109437 4.703398 11.264577 2.453585 48 H 10.510209 10.134663 6.341534 8.971620 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335869818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3390 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2883 1263. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000617 -0.000002618 -0.000001736 2 9 0.000000413 -0.000002019 -0.000000233 3 9 -0.000000333 0.000001267 0.000000356 4 8 -0.000000367 0.000001360 0.000000655 5 7 0.000000045 -0.000000638 0.000002564 6 7 0.000000003 -0.000000179 -0.000001192 7 7 -0.000000419 0.000000332 0.000003703 8 7 -0.000000017 -0.000000766 0.000004909 9 7 -0.000000371 0.000002039 -0.000000712 10 6 -0.000000092 0.000000110 0.000000221 11 6 0.000000157 -0.000000318 -0.000001487 12 6 0.000000191 -0.000001131 0.000001205 13 6 -0.000000041 0.000000333 0.000000396 14 6 -0.000000145 0.000001048 -0.000002349 15 6 0.000000277 -0.000001027 -0.000001708 16 6 0.000000268 -0.000000580 -0.000000265 17 6 -0.000000350 0.000001762 0.000000582 18 6 0.000000468 -0.000001021 -0.000001487 19 6 -0.000000161 -0.000000397 -0.000000177 20 6 -0.000000412 0.000002065 0.000000588 21 6 0.000000338 -0.000001976 0.000003626 22 6 0.000000481 -0.000002525 -0.000001924 23 6 -0.000000060 0.000000939 0.000000603 24 6 0.000000031 -0.000000437 -0.000001401 25 6 0.000000096 0.000000164 0.000004230 26 6 0.000000209 -0.000001170 -0.000001691 27 6 -0.000000147 0.000000972 -0.000000703 28 6 0.000000180 -0.000000488 -0.000001731 29 6 -0.000000171 0.000001673 -0.000000670 30 6 -0.000000079 0.000000847 -0.000000952 31 6 -0.000000422 0.000001521 -0.000000809 32 1 0.000000267 -0.000001227 -0.000001717 33 1 0.000000201 -0.000001283 0.000001281 34 1 0.000000418 -0.000002173 0.000000927 35 1 -0.000000291 0.000001765 -0.000002124 36 1 -0.000000212 0.000001344 -0.000002408 37 1 0.000000030 0.000000589 -0.000003560 38 1 -0.000000254 0.000001265 0.000001653 39 1 -0.000000569 0.000002579 0.000000738 40 1 0.000000299 -0.000001224 -0.000000180 41 1 -0.000000626 0.000003135 0.000000885 42 1 0.000000365 -0.000002617 0.000003283 43 1 0.000000708 -0.000003338 -0.000001975 44 1 -0.000000438 0.000001154 0.000005461 45 1 0.000000517 -0.000002325 -0.000001937 46 1 -0.000000321 0.000001642 -0.000000708 47 1 0.000000258 -0.000001198 -0.000001673 48 1 -0.000000540 0.000002771 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001494 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 0.000000064 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -4.55D-13 DEPred=-6.99D-12 R= 6.50D-02 Trust test= 6.50D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.54846699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31262 0.68738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.713889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570923 2 9 0 -3.564821 -1.109981 1.739312 3 9 0 -6.999550 -1.094728 -1.432817 4 8 0 -0.861947 0.278064 -1.256850 5 7 0 -2.124835 2.034349 0.723233 6 7 0 1.547883 -1.024378 0.235683 7 7 0 -1.821424 2.733846 -0.390124 8 7 0 -3.503560 3.733393 0.726717 9 7 0 8.642973 0.946352 -1.673446 10 6 0 -1.552119 -0.212993 -0.137300 11 6 0 -0.886020 -1.565477 0.263596 12 6 0 -1.425658 0.802115 1.021571 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803084 -2.517108 -0.931029 15 6 0 0.477278 -1.386076 0.874179 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505738 -0.250987 -1.770247 18 6 0 2.648436 -0.970086 1.060241 19 6 0 -5.297761 -1.109808 0.177560 20 6 0 -4.837585 -0.460826 -2.112655 21 6 0 -3.129644 2.640726 1.372356 22 6 0 2.400715 -1.306942 2.367877 23 6 0 -5.712830 -0.887143 -1.126576 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678052 3.740845 -0.344517 26 6 0 5.121888 -0.592240 1.253814 27 6 0 4.010136 -0.145505 -0.841775 28 6 0 6.330833 -0.203714 0.702305 29 6 0 5.214310 0.244668 -1.404728 30 6 0 6.383949 0.218549 -0.633789 31 6 0 7.629339 0.619720 -1.207268 32 1 0 -1.530002 -2.010454 1.028557 33 1 0 -0.367222 1.031184 1.170264 34 1 0 -1.840323 0.404093 1.947703 35 1 0 -0.145411 -2.104232 -1.697323 36 1 0 -1.793419 -2.677837 -1.364707 37 1 0 -0.405316 -3.484081 -0.612454 38 1 0 -1.056707 1.232904 -1.319138 39 1 0 -2.797718 0.074429 -2.524080 40 1 0 -5.986096 -1.444432 0.944385 41 1 0 -5.196000 -0.299725 -3.123039 42 1 0 -3.543985 2.261825 2.296357 43 1 0 3.083540 -1.339298 3.204855 44 1 0 -2.698151 4.503506 -1.110941 45 1 0 5.101929 -0.923722 2.286720 46 1 0 3.099314 -0.127539 -1.429615 47 1 0 7.236912 -0.227459 1.298212 48 1 0 5.255668 0.571085 -2.438486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119502 4.804413 7 N 5.922094 4.727467 6.523663 2.775370 1.349415 8 N 7.145109 4.948472 6.340054 4.780373 2.188069 9 N 9.346511 12.841560 15.776959 9.537488 11.084833 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091200 6.377393 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793658 6.066200 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127949 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123665 5.183635 6.606415 25 C 7.063498 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547301 7.726286 27 C 4.971126 8.060533 11.066325 4.908043 6.696184 28 C 6.074675 9.991030 13.529663 7.470374 8.746868 29 C 6.288426 9.423015 12.287113 6.078148 7.848200 30 C 6.761767 10.313807 13.471495 7.272878 8.805569 31 C 8.186358 11.703991 14.730736 8.498301 10.043502 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269598 3.890121 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933130 2.526415 5.187009 36 H 4.785422 3.902688 5.441936 3.101068 5.164690 37 H 3.825407 4.598872 7.061580 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322616 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850985 3.417574 6.092135 4.873800 2.130833 43 H 2.446576 6.811835 11.101194 6.171673 6.683346 44 H 7.998419 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686017 12.661358 7.040525 7.963717 46 H 4.900507 7.444326 10.145074 3.985719 6.049814 47 H 6.774614 10.846697 14.521967 8.507374 9.648248 48 H 7.112147 9.903586 12.408734 6.237575 8.161461 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693253 12.691204 0.000000 10 C 3.226062 2.969900 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424071 1.545775 13 C 4.665947 3.410363 4.382624 11.816239 1.533407 14 C 3.019355 5.376069 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916640 2.574844 17 C 5.491901 3.694711 4.702140 12.207956 2.546485 18 C 1.376248 5.983504 7.751194 6.861505 4.433053 19 C 6.846424 5.213527 5.193970 14.212603 3.864356 20 C 6.826894 4.719139 5.237665 13.560918 3.841579 21 C 6.050147 2.196917 1.323096 12.277717 3.593238 22 C 2.313746 6.462275 7.934661 7.770162 4.805990 23 C 7.388677 5.366281 5.446551 14.482744 4.329510 24 C 2.452232 6.701662 8.602783 5.392137 5.542896 25 C 6.395508 1.322852 1.352428 11.736305 4.116249 26 C 3.741236 7.872418 9.663711 4.830544 6.827987 27 C 2.827724 6.519336 8.600096 4.831874 5.607096 28 C 4.875227 8.733954 10.593238 3.508965 7.927545 29 C 4.212376 7.531732 9.628891 3.510028 6.899304 30 C 5.068370 8.585700 10.581491 2.591095 7.963285 31 C 6.462915 9.718754 11.720781 1.162525 9.281025 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960812 2.729208 4.163567 9.448677 2.159093 34 H 4.056043 3.300537 3.916810 11.104335 2.193421 35 H 2.787443 5.284391 7.157584 9.302813 2.826532 36 H 4.057028 5.498810 6.957191 11.052074 2.764092 37 H 3.253377 6.381019 7.967711 10.130448 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263831 3.546747 4.945089 11.505357 2.707553 40 H 7.578888 6.048422 5.746323 15.052526 4.727222 41 H 7.568758 5.297088 5.826750 13.970369 4.711690 42 H 6.400988 3.226019 2.151955 12.884555 4.001868 43 H 3.357589 7.319361 8.675439 7.741403 5.824766 44 H 7.099276 2.102362 2.149127 11.899196 4.950428 45 H 4.104647 8.275029 9.908419 5.631970 7.117399 46 H 2.446319 5.786340 7.946982 5.651977 4.828376 47 H 5.842011 9.678494 11.461793 3.490787 8.905502 48 H 4.841937 7.678447 9.835791 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565998 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698398 8.332607 6.601815 4.727230 27 C 5.216369 5.823908 7.054960 5.366522 4.118810 28 C 7.357298 7.827949 9.436253 7.675438 5.974247 29 C 6.578294 7.091323 8.324561 6.637834 5.503837 30 C 7.539263 8.004420 9.437793 7.695818 6.303773 31 C 8.913465 9.327056 10.736868 9.001209 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352984 6.869389 8.599115 6.911003 4.857617 46 H 4.562622 5.229527 6.210444 4.602971 3.710318 47 H 8.297153 8.727925 10.419696 8.651794 6.871306 48 H 7.041766 7.527649 8.575419 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287121 6.820673 4.493860 4.968097 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791932 1.469603 9.262376 9.160179 25 C 4.871493 4.318854 7.248289 5.537533 5.044198 26 C 9.122906 9.148625 2.509623 10.487864 10.513872 27 C 8.113223 7.573741 2.480287 9.413069 8.944089 28 C 10.318472 10.142677 3.778293 11.675640 11.520576 29 C 9.433834 8.741769 3.759709 10.716431 10.101459 30 C 10.463311 9.965837 4.270439 11.784955 11.338933 31 C 11.808581 11.183247 5.698989 13.115599 12.546374 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743501 34 H 2.891718 4.126244 4.777543 4.168834 5.120368 35 H 4.553599 3.838181 4.086076 5.572322 4.988966 36 H 3.356482 2.997682 5.341054 4.137356 3.839467 37 H 4.534306 4.626661 4.294587 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780477 7.093611 4.351200 5.340938 43 H 7.572335 8.327944 2.219235 8.914224 9.580806 44 H 5.757950 4.867452 7.953630 6.318821 5.497745 45 H 9.245019 9.539575 2.743361 10.613045 10.879463 46 H 7.351395 6.614982 2.666938 8.605739 7.973205 47 H 11.249334 11.172311 4.654271 12.615563 12.549181 48 H 9.774628 8.825225 4.627522 11.001998 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816100 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943989 0.000000 26 C 8.863064 3.026007 11.097043 1.402629 9.064732 27 C 7.977588 3.773730 9.755368 1.402182 7.751312 28 C 9.901537 4.408750 12.200890 2.424060 9.890167 29 C 9.114542 4.955438 10.989120 2.424701 8.696936 30 C 10.019980 5.215676 12.157198 2.801043 9.726773 31 C 11.246983 6.620589 13.427235 4.229613 10.804077 32 H 4.930570 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646956 3.869982 34 H 2.644977 4.592449 5.110264 6.042227 4.134003 35 H 6.390868 4.862538 5.727409 4.886716 6.512241 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991043 4.636391 5.931114 5.351706 7.578698 38 H 3.677386 5.656737 5.119684 5.614995 3.141403 39 H 4.677421 7.270704 3.372761 7.413556 4.267015 40 H 5.003098 8.507869 2.161972 9.978245 6.284228 41 H 5.755402 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934023 5.131896 8.204523 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461787 44 H 3.134150 8.477141 6.176377 8.508766 1.081417 45 H 9.016659 2.729469 11.340676 2.164275 9.445088 46 H 7.369820 4.037323 8.850013 2.145964 7.037030 47 H 10.756275 5.069346 13.191308 3.407429 10.805207 48 H 9.440307 5.897362 11.142508 3.408302 8.796363 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137532 8.072390 7.516129 8.388234 33 H 5.724755 4.959249 6.826997 6.196991 7.035146 34 H 7.067287 6.504699 8.287837 7.812302 8.621901 35 H 6.224128 4.673023 7.163234 5.859143 7.011344 36 H 7.682958 6.353536 8.740555 7.592819 8.705897 37 H 6.511197 5.540298 7.606912 6.790543 7.733307 38 H 6.937311 5.272645 7.792680 6.348984 7.540689 39 H 8.799835 7.016081 9.685937 8.091633 9.375339 40 H 11.144922 10.237296 12.381629 11.568081 12.580705 41 H 11.211656 9.485826 12.145384 10.565203 11.855808 42 H 9.183134 8.526890 10.302035 9.719810 10.551048 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628693 8.166203 10.342550 8.990610 10.053511 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352661 3.259401 0.000000 34 H 9.983729 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254772 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041608 2.475765 4.854600 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309881 4.524474 4.584989 3.530556 40 H 13.938092 4.492687 6.144220 4.648776 6.444188 41 H 13.000188 5.796713 6.597035 6.121139 5.549537 42 H 11.824342 4.890380 3.588090 2.544640 6.823653 43 H 6.630903 5.145046 4.654729 5.372548 5.919679 44 H 11.034044 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914367 7.076220 6.693338 46 H 4.596624 5.569430 4.485407 6.007406 3.808835 47 H 2.673788 8.950450 7.708657 9.122329 8.184998 48 H 2.674430 8.045499 6.697138 8.343838 6.072751 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345860 4.639836 43 H 6.815960 5.598577 6.650142 8.331177 9.347677 44 H 7.242557 8.325090 3.665314 4.650118 7.100205 45 H 7.997228 6.729814 7.455337 9.302931 11.181113 46 H 5.517887 4.921033 4.374417 6.001136 9.482339 47 H 9.728431 8.524077 8.818577 10.742200 13.283604 48 H 7.835696 7.198994 6.444923 8.069140 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283987 0.000000 45 H 11.649129 9.214100 2.256007 10.091588 0.000000 46 H 8.468151 7.982816 4.790295 7.426893 4.295988 47 H 13.195832 11.109481 4.703400 11.264614 2.453586 48 H 10.510199 10.134656 6.341531 8.971597 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335024572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2527 2093. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2362 1748. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000602 -0.000002750 -0.000001911 2 9 0.000000401 -0.000001998 -0.000000359 3 9 -0.000000254 0.000001268 0.000000403 4 8 -0.000000249 0.000001272 0.000000559 5 7 0.000000063 -0.000000937 0.000002795 6 7 0.000000041 -0.000000221 -0.000001343 7 7 -0.000000095 0.000000357 0.000003263 8 7 0.000000110 -0.000001014 0.000004793 9 7 -0.000000395 0.000002058 -0.000000710 10 6 -0.000000005 0.000000058 0.000000170 11 6 0.000000129 -0.000000343 -0.000001373 12 6 0.000000209 -0.000001204 0.000001243 13 6 -0.000000080 0.000000396 0.000000239 14 6 -0.000000105 0.000000940 -0.000002430 15 6 0.000000250 -0.000000928 -0.000001466 16 6 0.000000119 -0.000000670 0.000000051 17 6 -0.000000385 0.000001746 0.000000526 18 6 0.000000234 -0.000001078 -0.000001492 19 6 0.000000090 -0.000000394 0.000000045 20 6 -0.000000422 0.000002069 0.000000623 21 6 0.000000110 -0.000001438 0.000003548 22 6 0.000000537 -0.000002468 -0.000001771 23 6 -0.000000218 0.000000994 0.000000308 24 6 0.000000144 -0.000000411 -0.000001328 25 6 -0.000000315 0.000000308 0.000004757 26 6 0.000000334 -0.000001180 -0.000001586 27 6 -0.000000169 0.000001025 -0.000000971 28 6 0.000000142 -0.000000547 -0.000001468 29 6 -0.000000270 0.000001648 -0.000000731 30 6 -0.000000126 0.000000881 -0.000001036 31 6 -0.000000295 0.000001515 -0.000000839 32 1 0.000000282 -0.000001166 -0.000001729 33 1 0.000000231 -0.000001277 0.000001270 34 1 0.000000385 -0.000002166 0.000000921 35 1 -0.000000285 0.000001785 -0.000002120 36 1 -0.000000195 0.000001375 -0.000002386 37 1 -0.000000014 0.000000625 -0.000003537 38 1 -0.000000334 0.000001371 0.000001634 39 1 -0.000000528 0.000002576 0.000000763 40 1 0.000000244 -0.000001235 -0.000000187 41 1 -0.000000645 0.000003132 0.000000872 42 1 0.000000426 -0.000002598 0.000003237 43 1 0.000000728 -0.000003337 -0.000001985 44 1 -0.000000370 0.000001046 0.000005471 45 1 0.000000506 -0.000002279 -0.000001970 46 1 -0.000000302 0.000001598 -0.000000693 47 1 0.000000277 -0.000001155 -0.000001664 48 1 -0.000000540 0.000002750 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005471 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 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= 2.23D-11 DEPred=-1.71D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.13740453D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 0.00000 0.00000 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00000 0.00000 2.10651 D14 -2.09126 0.00000 0.00000 0.00000 0.00000 -2.09125 D15 -0.03081 0.00000 0.00000 0.00000 0.00000 -0.03081 D16 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 -0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 0.00000 0.00000 -0.91896 D31 1.24783 0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 -0.00000 0.00000 0.00000 0.00000 -2.98658 D33 -2.98953 -0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 -0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00000 0.00000 1.12605 D55 -0.97612 -0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06836 D58 3.11265 0.00000 0.00000 0.00000 0.00000 3.11266 D59 1.02316 0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 -0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 -0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 -0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 -0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00001 0.00001 -2.17935 D66 0.93484 0.00000 0.00000 0.00001 0.00001 0.93484 D67 -0.11275 -0.00000 0.00000 0.00001 0.00001 -0.11274 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D89 -3.05331 -0.00000 0.00000 -0.00003 -0.00003 -3.05334 D90 0.08879 -0.00000 0.00000 -0.00003 -0.00003 0.08876 D91 0.09218 -0.00000 0.00000 -0.00003 -0.00003 0.09215 D92 -3.04891 -0.00000 0.00000 -0.00003 -0.00003 -3.04894 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00000 -0.00000 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-3.246229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704298 2.570914 2 9 0 -3.564818 -1.109980 1.739312 3 9 0 -6.999554 -1.094717 -1.432809 4 8 0 -0.861948 0.278062 -1.256855 5 7 0 -2.124829 2.034346 0.723235 6 7 0 1.547882 -1.024380 0.235679 7 7 0 -1.821421 2.733844 -0.390123 8 7 0 -3.503551 3.733393 0.726727 9 7 0 8.642970 0.946364 -1.673439 10 6 0 -1.552119 -0.212995 -0.137304 11 6 0 -0.886021 -1.565480 0.263589 12 6 0 -1.425653 0.802111 1.021569 13 6 0 -3.028447 -0.454668 -0.474034 14 6 0 -0.803087 -2.517110 -0.931037 15 6 0 0.477277 -1.386083 0.874173 16 6 0 -3.962272 -0.887625 0.467560 17 6 0 -3.505741 -0.250984 -1.770247 18 6 0 2.648434 -0.970092 1.060238 19 6 0 -5.297762 -1.109802 0.177564 20 6 0 -4.837589 -0.460820 -2.112653 21 6 0 -3.129633 2.640725 1.372363 22 6 0 2.400714 -1.306957 2.367872 23 6 0 -5.712833 -0.887135 -1.126572 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678047 3.740845 -0.344511 26 6 0 5.121881 -0.592209 1.253825 27 6 0 4.010140 -0.145533 -0.841783 28 6 0 6.330825 -0.203679 0.702318 29 6 0 5.214315 0.244642 -1.404735 30 6 0 6.383947 0.218554 -0.633786 31 6 0 7.629337 0.619729 -1.207262 32 1 0 -1.530004 -2.010458 1.028550 33 1 0 -0.367216 1.031177 1.170259 34 1 0 -1.840316 0.404088 1.947701 35 1 0 -0.145410 -2.104235 -1.697328 36 1 0 -1.793421 -2.677833 -1.364718 37 1 0 -0.405324 -3.484085 -0.612463 38 1 0 -1.056709 1.232903 -1.319142 39 1 0 -2.797722 0.074431 -2.524081 40 1 0 -5.986096 -1.444425 0.944390 41 1 0 -5.196006 -0.299718 -3.123035 42 1 0 -3.543971 2.261825 2.296365 43 1 0 3.083539 -1.339321 3.204850 44 1 0 -2.698148 4.503507 -1.110934 45 1 0 5.101916 -0.923664 2.286739 46 1 0 3.099323 -0.127591 -1.429631 47 1 0 7.236899 -0.227399 1.298233 48 1 0 5.255677 0.571037 -2.438500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064539 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922101 4.727464 6.523660 2.775371 1.349415 8 N 7.145113 4.948469 6.340054 4.780374 2.188069 9 N 9.346512 12.841554 15.776961 9.537486 11.084821 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915726 4.091203 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461138 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965665 4.387435 5.650156 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650503 21 C 5.946309 3.793657 6.066202 4.199686 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860860 23 C 7.489515 3.588443 1.338851 4.990566 4.983032 24 C 3.976363 7.630061 11.123665 5.183635 6.606407 25 C 7.063504 5.353427 6.575901 4.015153 2.087647 26 C 4.700494 8.715648 12.425767 6.547296 7.726262 27 C 4.971127 8.060534 11.066329 4.908050 6.696193 28 C 6.074675 9.991020 13.529661 7.470369 8.746844 29 C 6.288426 9.423015 12.287117 6.078153 7.848206 30 C 6.761767 10.313802 13.471496 7.272877 8.805559 31 C 8.186359 11.703986 14.730738 8.498300 10.043491 32 H 2.768739 2.335917 6.067359 3.302529 4.099692 33 H 3.269606 3.890121 7.435274 2.588982 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379223 4.948878 6.933137 2.526416 5.187011 36 H 4.785420 3.902693 5.441940 3.101063 5.164689 37 H 3.825403 4.598872 7.061580 3.844150 5.932442 38 H 5.198059 4.597157 6.383427 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322617 3.852157 40 H 6.933466 2.570281 2.607771 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417574 6.092140 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683348 44 H 7.998426 6.355018 7.067235 4.609480 3.128838 45 H 4.431604 8.686004 12.661354 7.040517 7.963681 46 H 4.900508 7.444331 10.145081 3.985734 6.049841 47 H 6.774614 10.846685 14.521963 8.507366 9.648216 48 H 7.112148 9.903588 12.408740 6.237584 8.161477 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607157 10.693245 12.691191 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424062 1.545775 13 C 4.665946 3.410361 4.382625 11.816237 1.533408 14 C 3.019358 5.376069 7.007816 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650957 12.916637 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983502 7.751188 6.861506 4.433051 19 C 6.846423 5.213524 5.193969 14.212601 3.864356 20 C 6.826895 4.719137 5.237667 13.560920 3.841580 21 C 6.050141 2.196917 1.323096 12.277702 3.593239 22 C 2.313746 6.462278 7.934660 7.770162 4.805991 23 C 7.388677 5.366278 5.446552 14.482744 4.329510 24 C 2.452232 6.701657 8.602774 5.392137 5.542894 25 C 6.395504 1.322853 1.352428 11.736295 4.116249 26 C 3.741238 7.872397 9.663681 4.830544 6.827980 27 C 2.827722 6.519350 8.600107 4.831874 5.607100 28 C 4.875228 8.733933 10.593209 3.508965 7.927538 29 C 4.212375 7.531742 9.628899 3.510028 6.899307 30 C 5.068370 8.585692 10.581479 2.591095 7.963282 31 C 6.462915 9.718746 11.720768 1.162525 9.281022 32 H 3.327818 4.960439 6.080938 10.933113 2.142563 33 H 2.960803 2.729209 4.163567 9.448665 2.159093 34 H 4.056036 3.300537 3.916810 11.104325 2.193421 35 H 2.787443 5.284393 7.157587 9.302814 2.826534 36 H 4.057029 5.498807 6.957191 11.052076 2.764091 37 H 3.253383 6.381019 7.967711 10.130458 3.498705 38 H 3.781096 1.923717 4.052785 9.710376 1.932044 39 H 5.263833 3.546748 4.945093 11.505359 2.707553 40 H 7.578887 6.048419 5.746321 15.052524 4.727223 41 H 7.568760 5.297087 5.826753 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884539 4.001869 43 H 3.357589 7.319367 8.675441 7.741404 5.824768 44 H 7.099273 2.102362 2.149127 11.899187 4.950427 45 H 4.104650 8.274996 9.908375 5.631970 7.117388 46 H 2.446315 5.786373 7.947014 5.651977 4.828386 47 H 5.842013 9.678464 11.461752 3.490787 8.905493 48 H 4.841935 7.678470 9.835814 3.492842 7.228851 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396232 3.625457 4.913842 18 C 3.671717 4.443015 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186972 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166256 6.698378 8.332602 6.601826 4.727231 27 C 5.216368 5.823913 7.054964 5.366516 4.118810 28 C 7.357299 7.827930 9.436248 7.675448 5.974248 29 C 6.578293 7.091326 8.324564 6.637829 5.503836 30 C 7.539264 8.004411 9.437792 7.695821 6.303773 31 C 8.913465 9.327046 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180702 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615289 6.464017 41 H 5.625598 5.710283 3.426299 5.386968 7.024529 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352988 6.869361 8.599107 6.911021 4.857619 46 H 4.562619 5.229545 6.210452 4.602955 3.710316 47 H 8.297155 8.727900 10.419689 8.651808 6.871307 48 H 7.041764 7.527659 8.575425 6.965466 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287125 6.820666 4.493860 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791933 1.469604 9.262374 9.160181 25 C 4.871491 4.318854 7.248286 5.537530 5.044198 26 C 9.122900 9.148623 2.509623 10.487859 10.513870 27 C 8.113225 7.573747 2.480287 9.413072 8.944094 28 C 10.318466 10.142675 3.778293 11.675635 11.520575 29 C 9.433835 8.741774 3.759709 10.716433 10.101465 30 C 10.463309 9.965839 4.270439 11.784953 11.338936 31 C 11.808578 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620956 5.466216 5.743501 34 H 2.891718 4.126245 4.777535 4.168834 5.120369 35 H 4.553604 3.838187 4.086076 5.572328 4.988973 36 H 3.356486 2.997680 5.341055 4.137361 3.839468 37 H 4.534306 4.626661 4.294592 5.495208 5.570967 38 H 4.016371 2.898823 4.923689 5.070988 4.218224 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665861 4.780482 7.093601 4.351203 5.340943 43 H 7.572333 8.327945 2.219236 8.914221 9.580807 44 H 5.757947 4.867452 7.953629 6.318817 5.497744 45 H 9.245010 9.539570 2.743362 10.613038 10.879459 46 H 7.351402 6.614992 2.666938 8.605745 7.973214 47 H 11.249326 11.172307 4.654272 12.615556 12.549178 48 H 9.774633 8.825232 4.627522 11.002003 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816090 2.537486 9.796365 0.000000 25 C 2.088504 7.657098 5.589253 7.943983 0.000000 26 C 8.863035 3.026007 11.097040 1.402629 9.064707 27 C 7.977597 3.773732 9.755372 1.402182 7.751327 28 C 9.901509 4.408749 12.200887 2.424060 9.890142 29 C 9.114547 4.955439 10.989124 2.424701 8.696947 30 C 10.019968 5.215677 12.157198 2.801044 9.726764 31 C 11.246970 6.620590 13.427235 4.229613 10.804067 32 H 4.930570 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816096 6.126253 4.646947 3.869983 34 H 2.644976 4.592446 5.110264 6.042218 4.134002 35 H 6.390872 4.862536 5.727416 4.886717 6.512244 36 H 6.128959 5.779472 4.315681 6.388860 6.559178 37 H 6.991044 4.636392 5.931114 5.351715 7.578699 38 H 3.677388 5.656742 5.119681 5.614996 3.141404 39 H 4.677425 7.270706 3.372761 7.413558 4.267017 40 H 5.003098 8.507866 2.161972 9.978242 6.284224 41 H 5.755406 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934018 5.131901 8.204510 3.148261 43 H 7.602782 1.080661 9.815388 2.947049 8.461792 44 H 3.134150 8.477145 6.176374 8.508761 1.081417 45 H 9.016616 2.729467 11.340672 2.164276 9.445049 46 H 7.369847 4.037325 8.850020 2.145964 7.037066 47 H 10.756236 5.069345 13.191303 3.407429 10.805171 48 H 9.440324 5.897364 11.142515 3.408302 8.796388 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516128 8.388234 33 H 5.724731 4.959255 6.826975 6.196992 7.035135 34 H 7.067267 6.504702 8.287817 7.812303 8.621891 35 H 6.224137 4.673015 7.163242 5.859136 7.011346 36 H 7.682968 6.353529 8.740564 7.592814 8.705899 37 H 6.511218 5.540292 7.606932 6.790540 7.733317 38 H 6.937302 5.272657 7.792671 6.348993 7.540687 39 H 8.799834 7.016088 9.685936 8.091640 9.375341 40 H 11.144917 10.237298 12.381623 11.568082 12.580703 41 H 11.211656 9.485832 12.145385 10.565210 11.855812 42 H 9.183103 8.526896 10.302005 9.719812 10.551033 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628668 8.166220 10.342526 8.990624 10.053504 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352649 3.259402 0.000000 34 H 9.983718 2.602146 1.779799 0.000000 35 H 8.252686 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498501 4.713484 4.524661 1.776397 37 H 9.041617 2.475764 4.854600 4.871502 1.774394 38 H 8.708380 4.031755 2.590987 3.460236 3.479939 39 H 10.524016 4.309878 4.524475 4.584990 3.530561 40 H 13.938090 4.492686 6.144220 4.648776 6.444194 41 H 13.000191 5.796711 6.597035 6.121140 5.549544 42 H 11.824326 4.890380 3.588089 2.544640 6.823656 43 H 6.630904 5.145045 4.654732 5.372546 5.919675 44 H 11.034036 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837143 5.914333 7.076190 6.693353 46 H 4.596624 5.569427 4.485428 6.007420 3.808815 47 H 2.673788 8.950453 7.708628 9.122303 8.185010 48 H 2.674431 8.045497 6.697148 8.343845 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150826 4.694772 2.413516 0.000000 40 H 4.942853 6.142395 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392822 7.164347 4.507444 5.345866 4.639838 43 H 6.815959 5.598575 6.650149 8.331180 9.347674 44 H 7.242554 8.325091 3.665314 4.650119 7.100200 45 H 7.997245 6.729845 7.455322 9.302928 11.181105 46 H 5.517871 4.921012 4.374443 6.001148 9.482345 47 H 9.728444 8.524103 8.818563 10.742197 13.283597 48 H 7.835685 7.198983 6.444939 8.069149 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597203 0.000000 44 H 5.775709 4.165362 9.283993 0.000000 45 H 11.649127 9.214055 2.256002 10.091550 0.000000 46 H 8.468160 7.982839 4.790298 7.426931 4.295989 47 H 13.195831 11.109440 4.703399 11.264578 2.453585 48 H 10.510208 10.134669 6.341534 8.971626 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335598967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1263. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000618 -0.000002646 -0.000001771 2 9 0.000000401 -0.000002006 -0.000000296 3 9 -0.000000320 0.000001266 0.000000366 4 8 -0.000000344 0.000001329 0.000000634 5 7 0.000000059 -0.000000731 0.000002642 6 7 0.000000049 -0.000000199 -0.000001230 7 7 -0.000000336 0.000000345 0.000003591 8 7 0.000000016 -0.000000825 0.000004879 9 7 -0.000000438 0.000002023 -0.000000684 10 6 -0.000000074 0.000000103 0.000000208 11 6 0.000000145 -0.000000328 -0.000001466 12 6 0.000000194 -0.000001146 0.000001218 13 6 -0.000000058 0.000000345 0.000000356 14 6 -0.000000137 0.000001016 -0.000002367 15 6 0.000000257 -0.000000999 -0.000001645 16 6 0.000000247 -0.000000611 -0.000000159 17 6 -0.000000350 0.000001759 0.000000576 18 6 0.000000426 -0.000001018 -0.000001480 19 6 -0.000000087 -0.000000394 -0.000000121 20 6 -0.000000411 0.000002069 0.000000592 21 6 0.000000278 -0.000001833 0.000003593 22 6 0.000000509 -0.000002508 -0.000001915 23 6 -0.000000109 0.000000949 0.000000534 24 6 0.000000067 -0.000000433 -0.000001373 25 6 -0.000000014 0.000000201 0.000004365 26 6 0.000000141 -0.000001190 -0.000001684 27 6 -0.000000197 0.000000957 -0.000000690 28 6 0.000000145 -0.000000579 -0.000001440 29 6 -0.000000401 0.000001670 -0.000000801 30 6 -0.000000215 0.000000816 -0.000000916 31 6 0.000000004 0.000001647 -0.000000997 32 1 0.000000270 -0.000001207 -0.000001723 33 1 0.000000205 -0.000001278 0.000001277 34 1 0.000000412 -0.000002169 0.000000921 35 1 -0.000000287 0.000001772 -0.000002125 36 1 -0.000000207 0.000001352 -0.000002401 37 1 0.000000020 0.000000596 -0.000003555 38 1 -0.000000275 0.000001291 0.000001651 39 1 -0.000000556 0.000002579 0.000000746 40 1 0.000000284 -0.000001228 -0.000000182 41 1 -0.000000634 0.000003135 0.000000877 42 1 0.000000382 -0.000002617 0.000003273 43 1 0.000000703 -0.000003338 -0.000001987 44 1 -0.000000420 0.000001128 0.000005460 45 1 0.000000530 -0.000002310 -0.000001964 46 1 -0.000000296 0.000001640 -0.000000707 47 1 0.000000313 -0.000001182 -0.000001676 48 1 -0.000000509 0.000002787 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000050 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= -9.09D-13 DEPred=-3.25D-12 R= 2.80D-01 Trust test= 2.80D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.59254657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 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0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00001 -0.00001 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.274180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704237 2.570938 2 9 0 -3.564827 -1.109986 1.739311 3 9 0 -6.999541 -1.094749 -1.432834 4 8 0 -0.861946 0.278070 -1.256840 5 7 0 -2.124850 2.034352 0.723233 6 7 0 1.547887 -1.024375 0.235688 7 7 0 -1.821431 2.733851 -0.390121 8 7 0 -3.503582 3.733391 0.726705 9 7 0 8.642981 0.946322 -1.673462 10 6 0 -1.552121 -0.212989 -0.137293 11 6 0 -0.886017 -1.565469 0.263607 12 6 0 -1.425670 0.802122 1.021578 13 6 0 -3.028446 -0.454671 -0.474031 14 6 0 -0.803078 -2.517103 -0.931016 15 6 0 0.477280 -1.386061 0.874189 16 6 0 -3.962273 -0.887634 0.467555 17 6 0 -3.505732 -0.250991 -1.770248 18 6 0 2.648439 -0.970074 1.060245 19 6 0 -5.297760 -1.109822 0.177550 20 6 0 -4.837576 -0.460836 -2.112662 21 6 0 -3.129667 2.640725 1.372346 22 6 0 2.400717 -1.306910 2.367887 23 6 0 -5.712824 -0.887158 -1.126587 24 6 0 3.943322 -0.567490 0.493732 25 6 0 -2.678064 3.740846 -0.344523 26 6 0 5.121902 -0.592290 1.253796 27 6 0 4.010131 -0.145463 -0.841762 28 6 0 6.330848 -0.203771 0.702284 29 6 0 5.214306 0.244703 -1.404720 30 6 0 6.383954 0.218534 -0.633797 31 6 0 7.629346 0.619698 -1.207280 32 1 0 -1.529997 -2.010447 1.028569 33 1 0 -0.367235 1.031196 1.170276 34 1 0 -1.840338 0.404100 1.947708 35 1 0 -0.145413 -2.104222 -1.697314 36 1 0 -1.793414 -2.677842 -1.364689 37 1 0 -0.405299 -3.484070 -0.612441 38 1 0 -1.056705 1.232911 -1.319127 39 1 0 -2.797711 0.074430 -2.524077 40 1 0 -5.986096 -1.444449 0.944373 41 1 0 -5.195987 -0.299736 -3.123047 42 1 0 -3.544016 2.261822 2.296343 43 1 0 3.083541 -1.339250 3.204867 44 1 0 -2.698160 4.503508 -1.110947 45 1 0 5.101949 -0.923810 2.286690 46 1 0 3.099302 -0.127458 -1.429590 47 1 0 7.236934 -0.227557 1.298177 48 1 0 5.255657 0.571154 -2.438468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601758 4.267222 6.291716 0.000000 5 N 5.064521 3.604554 6.180819 2.932600 0.000000 6 N 2.560083 5.329920 8.709044 3.119502 4.804426 7 N 5.922076 4.727472 6.523668 2.775369 1.349415 8 N 7.145096 4.948477 6.340053 4.780369 2.188069 9 N 9.346511 12.841572 15.776957 9.537492 11.084861 10 C 3.853950 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662104 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915737 4.091195 6.377387 2.814714 5.019897 15 C 1.747558 4.142859 7.830075 3.017307 4.300360 16 C 5.223600 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251830 9.965667 4.387431 5.650172 19 C 6.530195 2.332842 2.342995 4.864172 4.500106 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946295 3.793661 6.066196 4.199681 1.341154 22 C 1.711045 6.001800 10.141763 5.127941 5.860860 23 C 7.489519 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630076 11.123664 5.183634 6.606433 25 C 7.063482 5.353437 6.575908 4.015150 2.087647 26 C 4.700494 8.715675 12.425773 6.547309 7.726329 27 C 4.971125 8.060535 11.066318 4.908034 6.696177 28 C 6.074675 9.991047 13.529666 7.470383 8.746912 29 C 6.288425 9.423019 12.287107 6.078142 7.848200 30 C 6.761766 10.313819 13.471493 7.272881 8.805594 31 C 8.186358 11.704004 14.730735 8.498305 10.043528 32 H 2.768743 2.335918 6.067365 3.302529 4.099693 33 H 3.269580 3.890123 7.435275 2.588982 2.072530 34 H 3.396695 2.304289 6.347598 3.352948 2.058642 35 H 4.379237 4.948867 6.933114 2.526411 5.187005 36 H 4.785427 3.902678 5.441929 3.101077 5.164692 37 H 3.825419 4.598872 7.061581 3.844148 5.932442 38 H 5.198035 4.597160 6.383434 0.976489 2.440180 39 H 6.457641 4.490856 4.495906 2.322617 3.852151 40 H 6.933474 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192274 2.596473 4.753999 5.447360 42 H 5.850979 3.417573 6.092125 4.873795 2.130833 43 H 2.446577 6.811843 11.101198 6.171662 6.683340 44 H 7.998403 6.355029 7.067247 4.609479 3.128838 45 H 4.431603 8.686040 12.661365 7.040537 7.963777 46 H 4.900506 7.444320 10.145063 3.985697 6.049780 47 H 6.774614 10.846719 14.521973 8.507387 9.648306 48 H 7.112146 9.903585 12.408723 6.237564 8.161445 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956634 2.253000 0.000000 9 N 7.607158 10.693276 12.691238 0.000000 10 C 3.226067 2.969902 4.486491 10.375159 0.000000 11 C 2.493481 4.448203 5.928239 10.043063 1.560005 12 C 3.577115 2.425098 3.605136 10.424095 1.545775 13 C 4.665949 3.410366 4.382622 11.816243 1.533407 14 C 3.019349 5.376070 7.007812 10.088338 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516731 4.293480 4.650960 12.916647 2.574843 17 C 5.491900 3.694712 4.702135 12.207955 2.546485 18 C 1.376248 5.983508 7.751206 6.861505 4.433055 19 C 6.846426 5.213533 5.193972 14.212608 3.864356 20 C 6.826892 4.719142 5.237660 13.560915 3.841579 21 C 6.050162 2.196917 1.323096 12.277752 3.593236 22 C 2.313746 6.462267 7.934661 7.770161 4.805988 23 C 7.388677 5.366286 5.446550 14.482743 4.329510 24 C 2.452231 6.701673 8.602803 5.392138 5.542901 25 C 6.395517 1.322852 1.352429 11.736333 4.116249 26 C 3.741234 7.872456 9.663763 4.830545 6.828000 27 C 2.827726 6.519321 8.600085 4.831875 5.607092 28 C 4.875225 8.733993 10.593292 3.508965 7.927558 29 C 4.212378 7.531724 9.628888 3.510029 6.899303 30 C 5.068371 8.585718 10.581519 2.591096 7.963292 31 C 6.462915 9.718775 11.720813 1.162525 9.281033 32 H 3.327818 4.960442 6.080940 10.933112 2.142564 33 H 2.960830 2.729205 4.163566 9.448705 2.159094 34 H 4.056059 3.300537 3.916811 11.104361 2.193421 35 H 2.787441 5.284387 7.157576 9.302808 2.826528 36 H 4.057025 5.498817 6.957191 11.052069 2.764096 37 H 3.253362 6.381019 7.967710 10.130425 3.498706 38 H 3.781096 1.923715 4.052780 9.710386 1.932044 39 H 5.263829 3.546746 4.945081 11.505354 2.707554 40 H 7.578891 6.048429 5.746327 15.052532 4.727222 41 H 7.568754 5.297090 5.826743 13.970362 4.711689 42 H 6.401004 3.226019 2.151956 12.884595 4.001864 43 H 3.357589 7.319347 8.675434 7.741401 5.824762 44 H 7.099283 2.102362 2.149127 11.899221 4.950429 45 H 4.104642 8.275084 9.908493 5.631971 7.117416 46 H 2.446324 5.786294 7.946938 5.651978 4.828362 47 H 5.842009 9.678548 11.461866 3.490787 8.905520 48 H 4.841939 7.678422 9.835767 3.492843 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903634 3.869793 2.485425 0.000000 16 C 3.156645 3.097834 1.395018 3.819905 4.485913 17 C 3.567538 3.637306 1.396233 3.625453 4.913840 18 C 3.671717 4.443032 5.903106 4.274505 2.218466 19 C 4.436045 4.400113 2.450218 4.838545 5.823461 20 C 4.741486 4.802044 2.440922 4.679925 6.166443 21 C 4.894419 2.531227 3.605666 6.109147 5.428926 22 C 3.911198 4.571848 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176927 6.524523 24 C 4.936743 5.566015 7.039519 5.325336 3.581654 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166250 6.698433 8.332616 6.601795 4.727228 27 C 5.216370 5.823906 7.054955 5.366528 4.118811 28 C 7.357295 7.827984 9.436262 7.675420 5.974246 29 C 6.578296 7.091327 8.324557 6.637837 5.503838 30 C 7.539263 8.004441 9.437797 7.695810 6.303773 31 C 8.913465 9.327078 10.736873 9.001201 7.714118 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119050 35 H 2.164246 4.180702 3.539678 1.090966 2.741556 36 H 2.170735 4.235523 2.694636 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778565 3.744697 39 H 3.756997 3.870879 2.129760 3.637643 4.940326 40 H 5.146736 5.084341 3.426255 5.615277 6.464021 41 H 5.625597 5.710280 3.426299 5.386962 7.024526 42 H 5.083811 2.871087 3.914092 6.384881 5.612522 43 H 4.945662 5.448413 7.188404 5.796436 3.496691 44 H 6.481184 4.457258 5.009819 7.274111 6.979342 45 H 6.352978 6.869437 8.599128 6.910974 4.857613 46 H 4.562626 5.229504 6.210431 4.602993 3.710320 47 H 8.297149 8.727970 10.419709 8.651770 6.871304 48 H 7.041769 7.527641 8.575411 6.965487 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811945 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736469 4.287113 6.820689 4.493858 4.968090 22 C 6.653923 7.288708 1.372862 8.006433 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912117 7.791930 1.469603 9.262380 9.160176 25 C 4.871498 4.318853 7.248295 5.537540 5.044199 26 C 9.122918 9.148629 2.509622 10.487874 10.513873 27 C 8.113221 7.573732 2.480287 9.413066 8.944080 28 C 10.318483 10.142680 3.778292 11.675649 11.520577 29 C 9.433833 8.741761 3.759709 10.716429 10.101450 30 C 10.463317 9.965836 4.270439 11.784959 11.338930 31 C 11.808588 11.183246 5.698989 13.115603 12.546370 32 H 2.737044 3.851310 4.306125 3.966282 4.817541 33 H 4.135217 4.487856 3.620977 5.466218 5.743500 34 H 2.891719 4.126243 4.777558 4.168835 5.120367 35 H 4.553588 3.838168 4.086078 5.572309 4.988951 36 H 3.356473 2.997686 5.341052 4.137346 3.839467 37 H 4.534306 4.626663 4.294575 5.495208 5.570968 38 H 4.016375 2.898829 4.923682 5.070994 4.218229 39 H 3.351364 1.084183 6.602947 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841887 2.165503 8.915398 3.400079 1.084108 42 H 3.665853 4.780466 7.093630 4.351193 5.340926 43 H 7.572339 8.327940 2.219235 8.914229 9.580804 44 H 5.757957 4.867454 7.953634 6.318830 5.497749 45 H 9.245036 9.539582 2.743359 10.613059 10.879467 46 H 7.351385 6.614967 2.666938 8.605730 7.973190 47 H 11.249350 11.172317 4.654270 12.615576 12.549185 48 H 9.774623 8.825212 4.627522 11.001992 10.151084 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036201 8.844043 0.000000 24 C 7.816123 2.537485 9.796365 0.000000 25 C 2.088505 7.657090 5.589259 7.944003 0.000000 26 C 8.863117 3.026008 11.097048 1.402628 9.064777 27 C 7.977583 3.773728 9.755362 1.402182 7.751296 28 C 9.901590 4.408750 12.200894 2.424060 9.890213 29 C 9.114544 4.955436 10.989114 2.424701 8.696927 30 C 10.020011 5.215675 12.157197 2.801044 9.726795 31 C 11.247017 6.620589 13.427234 4.229613 10.804102 32 H 4.930571 4.211799 4.837615 5.685543 6.023356 33 H 3.203506 3.816093 6.126254 4.646978 3.869981 34 H 2.644977 4.592456 5.110263 6.042247 4.134003 35 H 6.390862 4.862545 5.727394 4.886714 6.512234 36 H 6.128955 5.779473 4.315671 6.388853 6.559185 37 H 6.991043 4.636390 5.931115 5.351688 7.578698 38 H 3.677382 5.656724 5.119688 5.614995 3.141401 39 H 4.677412 7.270700 3.372761 7.413552 4.267011 40 H 5.003098 8.507875 2.161973 9.978249 6.284235 41 H 5.755393 9.427337 2.144303 9.832586 5.512390 42 H 1.081213 6.934033 5.131886 8.204550 3.148263 43 H 7.602781 1.080661 9.815392 2.947047 8.461775 44 H 3.134151 8.477133 6.176384 8.508777 1.081417 45 H 9.016732 2.729471 11.340685 2.164274 9.445153 46 H 7.369786 4.037321 8.850001 2.145964 7.036982 47 H 10.756346 5.069347 13.191315 3.407429 10.805271 48 H 9.440290 5.897359 11.142498 3.408302 8.796333 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805121 6.137534 8.072387 7.516131 8.388233 33 H 5.724798 4.959249 6.827040 6.196997 7.035173 34 H 7.067326 6.504702 8.287874 7.812309 8.621925 35 H 6.224114 4.673034 7.163221 5.859150 7.011341 36 H 7.682941 6.353545 8.740540 7.592826 8.705892 37 H 6.511159 5.540299 7.606875 6.790539 7.733285 38 H 6.937325 5.272629 7.792695 6.348974 7.540693 39 H 8.799836 7.016071 9.685938 8.091623 9.375335 40 H 11.144933 10.237294 12.381639 11.568080 12.580710 41 H 11.211654 9.485814 12.145382 10.565192 11.855801 42 H 9.183191 8.526890 10.302093 9.719817 10.551083 43 H 2.918825 4.319595 4.254084 5.319525 5.296675 44 H 9.628735 8.166184 10.342595 8.990598 10.053530 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352688 3.259400 0.000000 34 H 9.983754 2.602147 1.779798 0.000000 35 H 8.252681 3.058808 4.254776 4.738210 0.000000 36 H 9.984335 2.498497 4.713491 4.524660 1.776397 37 H 9.041585 2.475768 4.854602 4.871506 1.774393 38 H 8.708388 4.031755 2.590981 3.460233 3.479933 39 H 10.524010 4.309885 4.524473 4.584988 3.530546 40 H 13.938097 4.492689 6.144220 4.648777 6.444175 41 H 13.000180 5.796717 6.597033 6.121138 5.549522 42 H 11.824380 4.890379 3.588093 2.544641 6.823646 43 H 6.630902 5.145047 4.654721 5.372550 5.919687 44 H 11.034067 6.955124 4.763837 5.186171 7.107914 45 H 4.580172 6.837131 5.914423 7.076270 6.693315 46 H 4.596625 5.569435 4.485382 6.007390 3.808864 47 H 2.673788 8.950446 7.708710 9.122376 8.184979 48 H 2.674431 8.045502 6.697132 8.343835 6.072766 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979799 4.813901 0.000000 39 H 3.150841 4.694775 2.413521 0.000000 40 H 4.942834 6.142395 6.049014 4.950044 0.000000 41 H 4.508294 6.276450 4.768311 2.500099 4.298667 42 H 6.392812 7.164346 4.507437 5.345849 4.639830 43 H 6.815963 5.598580 6.650125 8.331171 9.347684 44 H 7.242565 8.325090 3.665313 4.650116 7.100215 45 H 7.997201 6.729761 7.455360 9.302935 11.181128 46 H 5.517911 4.921057 4.374380 6.001118 9.482331 47 H 9.728409 8.524029 8.818600 10.742203 13.283619 48 H 7.835711 7.199002 6.444902 8.069126 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217747 0.000000 43 H 10.472520 7.597213 0.000000 44 H 5.775712 4.165363 9.283971 0.000000 45 H 11.649130 9.214177 2.256016 10.091651 0.000000 46 H 8.468134 7.982788 4.790289 7.426840 4.295988 47 H 13.195832 11.109556 4.703403 11.264677 2.453587 48 H 10.510184 10.134645 6.341526 8.971562 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333156453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000002 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000515 -0.000003006 -0.000002130 2 9 0.000000408 -0.000001978 -0.000000472 3 9 -0.000000134 0.000001264 0.000000474 4 8 -0.000000090 0.000001219 0.000000419 5 7 0.000000148 -0.000001085 0.000002737 6 7 0.000000328 -0.000000291 -0.000001541 7 7 0.000000157 0.000000213 0.000003096 8 7 -0.000000164 -0.000001000 0.000004713 9 7 -0.000000291 0.000002136 -0.000000777 10 6 0.000000068 0.000000033 0.000000167 11 6 -0.000000015 -0.000000368 -0.000001221 12 6 0.000000125 -0.000001074 0.000001352 13 6 -0.000000174 0.000000443 -0.000000079 14 6 -0.000000036 0.000000734 -0.000002583 15 6 0.000000184 -0.000000768 -0.000001048 16 6 -0.000000177 -0.000000774 0.000000301 17 6 -0.000000352 0.000001712 0.000000594 18 6 -0.000000207 -0.000001174 -0.000001628 19 6 0.000000542 -0.000000387 0.000000419 20 6 -0.000000491 0.000002058 0.000000698 21 6 0.000000198 -0.000001227 0.000003539 22 6 0.000000680 -0.000002312 -0.000001591 23 6 -0.000000421 0.000001086 -0.000000137 24 6 0.000000274 -0.000000364 -0.000001234 25 6 -0.000000454 0.000000282 0.000005236 26 6 0.000000508 -0.000001210 -0.000001466 27 6 -0.000000159 0.000001128 -0.000001357 28 6 0.000000165 -0.000000600 -0.000001224 29 6 -0.000000307 0.000001624 -0.000000716 30 6 -0.000000078 0.000000980 -0.000001241 31 6 -0.000000581 0.000001342 -0.000000652 32 1 0.000000332 -0.000001075 -0.000001745 33 1 0.000000212 -0.000001319 0.000001256 34 1 0.000000375 -0.000002155 0.000000885 35 1 -0.000000273 0.000001818 -0.000002111 36 1 -0.000000150 0.000001433 -0.000002338 37 1 -0.000000083 0.000000675 -0.000003495 38 1 -0.000000416 0.000001484 0.000001552 39 1 -0.000000482 0.000002567 0.000000808 40 1 0.000000153 -0.000001254 -0.000000211 41 1 -0.000000681 0.000003128 0.000000833 42 1 0.000000442 -0.000002515 0.000003210 43 1 0.000000754 -0.000003328 -0.000001985 44 1 -0.000000322 0.000000974 0.000005463 45 1 0.000000504 -0.000002254 -0.000002014 46 1 -0.000000251 0.000001573 -0.000000646 47 1 0.000000277 -0.000001135 -0.000001671 48 1 -0.000000558 0.000002746 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000092 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.41D-11 DEPred=-2.27D-11 R=-6.20D-01 Trust test=-6.20D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.67751609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43606 0.56394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 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0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.622405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704281 2.570923 2 9 0 -3.564820 -1.109978 1.739314 3 9 0 -6.999551 -1.094728 -1.432814 4 8 0 -0.861947 0.278061 -1.256852 5 7 0 -2.124834 2.034349 0.723230 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821423 2.733845 -0.390128 8 7 0 -3.503557 3.733394 0.726713 9 7 0 8.642972 0.946358 -1.673444 10 6 0 -1.552119 -0.212994 -0.137301 11 6 0 -0.886020 -1.565477 0.263596 12 6 0 -1.425657 0.802115 1.021569 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517111 -0.931027 15 6 0 0.477278 -1.386077 0.874180 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250990 -1.770247 18 6 0 2.648435 -0.970087 1.060241 19 6 0 -5.297761 -1.109807 0.177562 20 6 0 -4.837585 -0.460829 -2.112655 21 6 0 -3.129641 2.640728 1.372353 22 6 0 2.400715 -1.306944 2.367878 23 6 0 -5.712831 -0.887143 -1.126575 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678050 3.740845 -0.344522 26 6 0 5.121890 -0.592250 1.253812 27 6 0 4.010133 -0.145494 -0.841771 28 6 0 6.330834 -0.203722 0.702303 29 6 0 5.214307 0.244680 -1.404724 30 6 0 6.383948 0.218552 -0.633788 31 6 0 7.629338 0.619725 -1.207266 32 1 0 -1.530003 -2.010453 1.028559 33 1 0 -0.367220 1.031184 1.170261 34 1 0 -1.840322 0.404095 1.947701 35 1 0 -0.145411 -2.104236 -1.697321 36 1 0 -1.793420 -2.677839 -1.364705 37 1 0 -0.405318 -3.484083 -0.612450 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797719 0.074425 -2.524081 40 1 0 -5.986096 -1.444429 0.944388 41 1 0 -5.196001 -0.299729 -3.123038 42 1 0 -3.543982 2.261829 2.296355 43 1 0 3.083540 -1.339299 3.204856 44 1 0 -2.698150 4.503505 -1.110947 45 1 0 5.101931 -0.923741 2.286715 46 1 0 3.099310 -0.127520 -1.429608 47 1 0 7.236914 -0.227475 1.298208 48 1 0 5.255664 0.571106 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329912 8.709044 3.119502 4.804411 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145111 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841558 15.776959 9.537486 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127950 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123664 5.183634 6.606413 25 C 7.063500 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547303 7.726289 27 C 4.971126 8.060530 11.066324 4.908040 6.696175 28 C 6.074675 9.991029 13.529663 7.470375 8.746869 29 C 6.288425 9.423012 12.287112 6.078145 7.848191 30 C 6.761767 10.313806 13.471495 7.272877 8.805565 31 C 8.186358 11.703990 14.730736 8.498300 10.043497 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269601 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933131 2.526415 5.187009 36 H 4.785421 3.902689 5.441937 3.101067 5.164690 37 H 3.825406 4.598872 7.061580 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417574 6.092137 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683346 44 H 7.998422 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686018 12.661358 7.040528 7.963725 46 H 4.900507 7.444322 10.145072 3.985712 6.049800 47 H 6.774614 10.846698 14.521967 8.507376 9.648252 48 H 7.112147 9.903582 12.408732 6.237570 8.161448 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253001 0.000000 9 N 7.607158 10.693248 12.691197 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577099 2.425098 3.605136 10.424068 1.545775 13 C 4.665947 3.410362 4.382625 11.816238 1.533407 14 C 3.019356 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916639 2.574844 17 C 5.491901 3.694711 4.702142 12.207955 2.546485 18 C 1.376248 5.983503 7.751193 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212602 3.864356 20 C 6.826894 4.719139 5.237666 13.560918 3.841579 21 C 6.050145 2.196917 1.323096 12.277710 3.593239 22 C 2.313746 6.462276 7.934662 7.770162 4.805990 23 C 7.388677 5.366280 5.446552 14.482743 4.329510 24 C 2.452232 6.701660 8.602780 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736299 4.116249 26 C 3.741236 7.872422 9.663714 4.830544 6.827988 27 C 2.827724 6.519326 8.600085 4.831874 5.607092 28 C 4.875227 8.733956 10.593240 3.508965 7.927545 29 C 4.212376 7.531723 9.628879 3.510028 6.899301 30 C 5.068370 8.585696 10.581486 2.591095 7.963284 31 C 6.462915 9.718749 11.720775 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960809 2.729208 4.163567 9.448672 2.159093 34 H 4.056042 3.300537 3.916810 11.104332 2.193421 35 H 2.787443 5.284391 7.157584 9.302815 2.826532 36 H 4.057028 5.498809 6.957191 11.052076 2.764092 37 H 3.253378 6.381019 7.967711 10.130452 3.498705 38 H 3.781095 1.923717 4.052784 9.710376 1.932044 39 H 5.263831 3.546748 4.945091 11.505357 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568758 5.297088 5.826752 13.970369 4.711690 42 H 6.400985 3.226019 2.151955 12.884549 4.001868 43 H 3.357589 7.319363 8.675440 7.741402 5.824767 44 H 7.099275 2.102362 2.149127 11.899190 4.950428 45 H 4.104646 8.275038 9.908428 5.631971 7.117401 46 H 2.446319 5.786324 7.946965 5.651977 4.828370 47 H 5.842011 9.678500 11.461798 3.490787 8.905504 48 H 4.841937 7.678433 9.835775 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443020 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565996 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698400 8.332608 6.601813 4.727230 27 C 5.216369 5.823900 7.054958 5.366526 4.118811 28 C 7.357298 7.827950 9.436253 7.675437 5.974247 29 C 6.578295 7.091316 8.324559 6.637838 5.503837 30 C 7.539263 8.004416 9.437792 7.695820 6.303773 31 C 8.913465 9.327052 10.736868 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352983 6.869395 8.599116 6.910999 4.857616 46 H 4.562622 5.229515 6.210440 4.602979 3.710318 47 H 8.297152 8.727928 10.419697 8.651792 6.871306 48 H 7.041767 7.527639 8.575416 6.965482 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287123 6.820672 4.493861 4.968099 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318854 7.248288 5.537533 5.044199 26 C 9.122907 9.148626 2.509623 10.487864 10.513872 27 C 8.113221 7.573739 2.480287 9.413067 8.944088 28 C 10.318472 10.142677 3.778293 11.675640 11.520577 29 C 9.433831 8.741768 3.759709 10.716429 10.101458 30 C 10.463310 9.965837 4.270439 11.784954 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546374 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620962 5.466217 5.743501 34 H 2.891718 4.126244 4.777541 4.168834 5.120369 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356482 2.997682 5.341054 4.137356 3.839467 37 H 4.534306 4.626661 4.294588 5.495207 5.570967 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665860 4.780479 7.093609 4.351202 5.340940 43 H 7.572335 8.327944 2.219235 8.914224 9.580806 44 H 5.757949 4.867453 7.953630 6.318821 5.497746 45 H 9.245021 9.539576 2.743361 10.613046 10.879464 46 H 7.351391 6.614979 2.666938 8.605736 7.973203 47 H 11.249335 11.172312 4.654271 12.615563 12.549182 48 H 9.774625 8.825222 4.627522 11.001996 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844041 0.000000 24 C 7.816097 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943987 0.000000 26 C 8.863067 3.026007 11.097043 1.402629 9.064736 27 C 7.977578 3.773730 9.755367 1.402182 7.751302 28 C 9.901538 4.408749 12.200890 2.424060 9.890169 29 C 9.114531 4.955438 10.989119 2.424701 8.696925 30 C 10.019975 5.215676 12.157197 2.801043 9.726768 31 C 11.246978 6.620589 13.427234 4.229613 10.804071 32 H 4.930571 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646954 3.869983 34 H 2.644977 4.592450 5.110264 6.042225 4.134003 35 H 6.390869 4.862537 5.727410 4.886716 6.512242 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991044 4.636390 5.931113 5.351708 7.578699 38 H 3.677386 5.656738 5.119683 5.614995 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267016 40 H 5.003099 8.507868 2.161972 9.978244 6.284227 41 H 5.755404 9.427339 2.144303 9.832591 5.512392 42 H 1.081213 6.934023 5.131898 8.204519 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461788 44 H 3.134150 8.477143 6.176377 8.508764 1.081417 45 H 9.016667 2.729469 11.340677 2.164275 9.445098 46 H 7.369805 4.037323 8.850011 2.145964 7.037013 47 H 10.756280 5.069346 13.191309 3.407429 10.805213 48 H 9.440292 5.897362 11.142507 3.408302 8.796346 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724757 4.959240 6.826998 6.196982 7.035142 34 H 7.067289 6.504693 8.287837 7.812296 8.621898 35 H 6.224126 4.673027 7.163232 5.859147 7.011346 36 H 7.682956 6.353539 8.740554 7.592823 8.705898 37 H 6.511195 5.540305 7.606911 6.790550 7.733311 38 H 6.937314 5.272640 7.792682 6.348979 7.540687 39 H 8.799836 7.016080 9.685938 8.091632 9.375339 40 H 11.144922 10.237294 12.381629 11.568079 12.580704 41 H 11.211657 9.485825 12.145385 10.565202 11.855808 42 H 9.183136 8.526880 10.302035 9.719800 10.551043 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628697 8.166193 10.342553 8.990599 10.053506 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352656 3.259401 0.000000 34 H 9.983725 2.602146 1.779799 0.000000 35 H 8.252686 3.058808 4.254771 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524660 1.776397 37 H 9.041612 2.475765 4.854600 4.871503 1.774394 38 H 8.708380 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309880 4.524474 4.584989 3.530557 40 H 13.938091 4.492687 6.144220 4.648776 6.444189 41 H 13.000188 5.796712 6.597035 6.121140 5.549538 42 H 11.824336 4.890380 3.588090 2.544640 6.823654 43 H 6.630902 5.145046 4.654730 5.372548 5.919678 44 H 11.034039 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837138 5.914374 7.076224 6.693333 46 H 4.596625 5.569431 4.485393 6.007396 3.808844 47 H 2.673788 8.950450 7.708661 9.122332 8.184995 48 H 2.674431 8.045500 6.697126 8.343829 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598576 6.650143 8.331178 9.347677 44 H 7.242556 8.325090 3.665314 4.650119 7.100205 45 H 7.997224 6.729807 7.455342 9.302933 11.181114 46 H 5.517893 4.921045 4.374407 6.001133 9.482337 47 H 9.728428 8.524073 8.818581 10.742201 13.283605 48 H 7.835701 7.199004 6.444914 8.069138 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597206 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649130 9.214106 2.256008 10.091598 0.000000 46 H 8.468149 7.982802 4.790294 7.426876 4.295988 47 H 13.195833 11.109485 4.703400 11.264621 2.453586 48 H 10.510198 10.134641 6.341530 8.971580 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335385305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3028 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000623 -0.000002703 -0.000001892 2 9 0.000000405 -0.000002003 -0.000000327 3 9 -0.000000289 0.000001263 0.000000385 4 8 -0.000000296 0.000001320 0.000000586 5 7 0.000000102 -0.000000773 0.000002607 6 7 0.000000104 -0.000000235 -0.000001361 7 7 -0.000000251 0.000000292 0.000003571 8 7 -0.000000088 -0.000000808 0.000004838 9 7 -0.000000313 0.000002073 -0.000000748 10 6 -0.000000067 0.000000083 0.000000220 11 6 0.000000091 -0.000000324 -0.000001409 12 6 0.000000165 -0.000001105 0.000001249 13 6 -0.000000106 0.000000355 0.000000256 14 6 -0.000000117 0.000000944 -0.000002417 15 6 0.000000166 -0.000000966 -0.000001464 16 6 0.000000160 -0.000000629 -0.000000130 17 6 -0.000000303 0.000001750 0.000000642 18 6 0.000000310 -0.000001057 -0.000001436 19 6 0.000000080 -0.000000396 0.000000021 20 6 -0.000000438 0.000002069 0.000000596 21 6 0.000000321 -0.000001793 0.000003588 22 6 0.000000525 -0.000002473 -0.000001814 23 6 -0.000000190 0.000000970 0.000000405 24 6 0.000000105 -0.000000416 -0.000001365 25 6 -0.000000063 0.000000202 0.000004519 26 6 0.000000324 -0.000001184 -0.000001632 27 6 -0.000000138 0.000001036 -0.000000909 28 6 0.000000189 -0.000000515 -0.000001625 29 6 -0.000000170 0.000001670 -0.000000661 30 6 -0.000000042 0.000000892 -0.000001045 31 6 -0.000000584 0.000001435 -0.000000710 32 1 0.000000302 -0.000001176 -0.000001736 33 1 0.000000194 -0.000001291 0.000001273 34 1 0.000000413 -0.000002158 0.000000901 35 1 -0.000000283 0.000001783 -0.000002126 36 1 -0.000000187 0.000001370 -0.000002387 37 1 -0.000000002 0.000000612 -0.000003543 38 1 -0.000000297 0.000001324 0.000001625 39 1 -0.000000544 0.000002580 0.000000756 40 1 0.000000253 -0.000001236 -0.000000194 41 1 -0.000000650 0.000003137 0.000000858 42 1 0.000000380 -0.000002585 0.000003264 43 1 0.000000715 -0.000003330 -0.000001992 44 1 -0.000000404 0.000001102 0.000005466 45 1 0.000000512 -0.000002313 -0.000001954 46 1 -0.000000313 0.000001628 -0.000000694 47 1 0.000000247 -0.000001187 -0.000001684 48 1 -0.000000551 0.000002764 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000040 Search for a local minimum. Step number 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= -5.73D-11 DEPred=-2.62D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.37743379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58698 0.41302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 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-0.00000 -3.14012 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 -0.00000 0.00000 -3.13705 D102 0.01131 0.00000 0.00000 0.00000 0.00000 0.01131 D103 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.259474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704268 2.570929 2 9 0 -3.564823 -1.109978 1.739313 3 9 0 -6.999547 -1.094736 -1.432821 4 8 0 -0.861946 0.278063 -1.256849 5 7 0 -2.124838 2.034351 0.723230 6 7 0 1.547884 -1.024377 0.235686 7 7 0 -1.821425 2.733847 -0.390128 8 7 0 -3.503566 3.733393 0.726707 9 7 0 8.642973 0.946349 -1.673449 10 6 0 -1.552119 -0.212993 -0.137298 11 6 0 -0.886019 -1.565474 0.263601 12 6 0 -1.425661 0.802118 1.021571 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803083 -2.517110 -0.931020 15 6 0 0.477278 -1.386072 0.874184 16 6 0 -3.962272 -0.887628 0.467559 17 6 0 -3.505736 -0.250992 -1.770248 18 6 0 2.648437 -0.970083 1.060243 19 6 0 -5.297760 -1.109810 0.177558 20 6 0 -4.837582 -0.460832 -2.112658 21 6 0 -3.129649 2.640728 1.372349 22 6 0 2.400716 -1.306933 2.367881 23 6 0 -5.712828 -0.887148 -1.126579 24 6 0 3.943318 -0.567490 0.493732 25 6 0 -2.678055 3.740844 -0.344525 26 6 0 5.121895 -0.592271 1.253804 27 6 0 4.010131 -0.145475 -0.841766 28 6 0 6.330840 -0.203745 0.702295 29 6 0 5.214305 0.244696 -1.404720 30 6 0 6.383949 0.218547 -0.633791 31 6 0 7.629339 0.619718 -1.207270 32 1 0 -1.530001 -2.010449 1.028564 33 1 0 -0.367224 1.031188 1.170265 34 1 0 -1.840327 0.404098 1.947703 35 1 0 -0.145410 -2.104235 -1.697315 36 1 0 -1.793418 -2.677840 -1.364698 37 1 0 -0.405315 -3.484081 -0.612442 38 1 0 -1.056707 1.232903 -1.319139 39 1 0 -2.797715 0.074424 -2.524080 40 1 0 -5.986096 -1.444433 0.944383 41 1 0 -5.195996 -0.299734 -3.123042 42 1 0 -3.543992 2.261829 2.296349 43 1 0 3.083541 -1.339283 3.204859 44 1 0 -2.698154 4.503504 -1.110950 45 1 0 5.101940 -0.923778 2.286702 46 1 0 3.099305 -0.127486 -1.429598 47 1 0 7.236923 -0.227515 1.298193 48 1 0 5.255658 0.571137 -2.438471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329915 8.709044 3.119501 4.804415 7 N 5.922092 4.727467 6.523664 2.775370 1.349415 8 N 7.145109 4.948471 6.340053 4.780372 2.188069 9 N 9.346511 12.841562 15.776957 9.537486 11.084836 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662116 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091198 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387432 5.650164 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133287 4.650502 21 C 5.946306 3.793658 6.066200 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127947 5.860862 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183633 6.606419 25 C 7.063496 5.353431 6.575904 4.015152 2.087647 26 C 4.700493 8.715664 12.425771 6.547305 7.726306 27 C 4.971126 8.060530 11.066320 4.908035 6.696170 28 C 6.074674 9.991036 13.529664 7.470378 8.746885 29 C 6.288425 9.423013 12.287109 6.078141 7.848188 30 C 6.761766 10.313809 13.471493 7.272877 8.805573 31 C 8.186358 11.703993 14.730734 8.498300 10.043505 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269597 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948873 6.933126 2.526416 5.187009 36 H 4.785422 3.902685 5.441933 3.101070 5.164690 37 H 3.825408 4.598870 7.061578 3.844151 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933472 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417573 6.092134 4.873799 2.130833 43 H 2.446577 6.811839 11.101196 6.171670 6.683346 44 H 7.998418 6.355022 7.067240 4.609480 3.128838 45 H 4.431603 8.686027 12.661361 7.040533 7.963749 46 H 4.900507 7.444319 10.145067 3.985701 6.049783 47 H 6.774614 10.846706 14.521969 8.507380 9.648274 48 H 7.112146 9.903581 12.408727 6.237563 8.161438 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956625 2.253001 0.000000 9 N 7.607158 10.693255 12.691209 0.000000 10 C 3.226063 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577104 2.425098 3.605136 10.424074 1.545775 13 C 4.665947 3.410363 4.382623 11.816238 1.533407 14 C 3.019354 5.376070 7.007814 10.088346 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293475 4.650957 12.916640 2.574844 17 C 5.491900 3.694711 4.702139 12.207953 2.546485 18 C 1.376248 5.983505 7.751198 6.861505 4.433053 19 C 6.846424 5.213528 5.193969 14.212603 3.864356 20 C 6.826893 4.719140 5.237664 13.560915 3.841579 21 C 6.050150 2.196917 1.323096 12.277721 3.593238 22 C 2.313746 6.462275 7.934664 7.770161 4.805990 23 C 7.388676 5.366282 5.446551 14.482742 4.329510 24 C 2.452232 6.701664 8.602788 5.392137 5.542897 25 C 6.395509 1.322853 1.352428 11.736308 4.116248 26 C 3.741235 7.872437 9.663735 4.830544 6.827993 27 C 2.827725 6.519319 8.600079 4.831874 5.607090 28 C 4.875226 8.733971 10.593261 3.508965 7.927550 29 C 4.212377 7.531717 9.628876 3.510028 6.899300 30 C 5.068370 8.585702 10.581496 2.591095 7.963286 31 C 6.462915 9.718756 11.720786 1.162525 9.281025 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960815 2.729207 4.163567 9.448681 2.159093 34 H 4.056047 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284392 7.157583 9.302812 2.826532 36 H 4.057027 5.498811 6.957190 11.052074 2.764093 37 H 3.253375 6.381020 7.967710 10.130447 3.498705 38 H 3.781096 1.923717 4.052784 9.710378 1.932044 39 H 5.263830 3.546748 4.945088 11.505354 2.707553 40 H 7.578889 6.048423 5.746323 15.052526 4.727222 41 H 7.568756 5.297089 5.826749 13.970365 4.711690 42 H 6.400991 3.226019 2.151955 12.884561 4.001867 43 H 3.357589 7.319359 8.675440 7.741401 5.824766 44 H 7.099277 2.102362 2.149127 11.899198 4.950428 45 H 4.104644 8.275060 9.908459 5.631970 7.117408 46 H 2.446322 5.786303 7.946945 5.651977 4.828364 47 H 5.842010 9.678521 11.461828 3.490787 8.905510 48 H 4.841939 7.678420 9.835762 3.492842 7.228837 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802046 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428924 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566002 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698413 8.332612 6.601805 4.727229 27 C 5.216370 5.823898 7.054955 5.366530 4.118811 28 C 7.357297 7.827963 9.436257 7.675430 5.974247 29 C 6.578296 7.091316 8.324556 6.637840 5.503838 30 C 7.539263 8.004423 9.437793 7.695817 6.303773 31 C 8.913465 9.327059 10.736868 9.001208 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146736 5.084341 3.426255 5.615282 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384884 5.612517 43 H 4.945662 5.448417 7.188406 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352981 6.869414 8.599122 6.910987 4.857614 46 H 4.562625 5.229504 6.210434 4.602990 3.710319 47 H 8.297151 8.727945 10.419702 8.651782 6.871305 48 H 7.041769 7.527634 8.575411 6.965488 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820678 4.493859 4.968096 22 C 6.653921 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160177 25 C 4.871493 4.318854 7.248291 5.537534 5.044198 26 C 9.122911 9.148627 2.509623 10.487868 10.513873 27 C 8.113219 7.573735 2.480287 9.413065 8.944084 28 C 10.318476 10.142678 3.778293 11.675643 11.520577 29 C 9.433830 8.741764 3.759709 10.716427 10.101454 30 C 10.463312 9.965835 4.270439 11.784955 11.338931 31 C 11.808581 11.183245 5.698989 13.115598 12.546371 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620967 5.466217 5.743501 34 H 2.891718 4.126244 4.777547 4.168834 5.120368 35 H 4.553597 3.838179 4.086075 5.572319 4.988963 36 H 3.356479 2.997682 5.341053 4.137352 3.839466 37 H 4.534304 4.626661 4.294585 5.495205 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665857 4.780475 7.093616 4.351199 5.340936 43 H 7.572338 8.327944 2.219235 8.914226 9.580806 44 H 5.757950 4.867453 7.953632 6.318822 5.497746 45 H 9.245027 9.539579 2.743360 10.613051 10.879466 46 H 7.351387 6.614972 2.666938 8.605731 7.973196 47 H 11.249341 11.172314 4.654271 12.615568 12.549184 48 H 9.774622 8.825216 4.627522 11.001992 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036205 8.844042 0.000000 24 C 7.816105 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589255 7.943992 0.000000 26 C 8.863087 3.026008 11.097045 1.402629 9.064754 27 C 7.977574 3.773729 9.755364 1.402182 7.751294 28 C 9.901558 4.408750 12.200891 2.424060 9.890187 29 C 9.114530 4.955437 10.989116 2.424701 8.696920 30 C 10.019986 5.215675 12.157196 2.801043 9.726776 31 C 11.246988 6.620588 13.427233 4.229612 10.804080 32 H 4.930569 4.211799 4.837612 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646961 3.869982 34 H 2.644976 4.592453 5.110264 6.042232 4.134002 35 H 6.390868 4.862538 5.727406 4.886714 6.512241 36 H 6.128956 5.779472 4.315675 6.388856 6.559180 37 H 6.991043 4.636390 5.931112 5.351704 7.578699 38 H 3.677386 5.656736 5.119684 5.614995 3.141403 39 H 4.677420 7.270703 3.372761 7.413554 4.267015 40 H 5.003098 8.507872 2.161972 9.978246 6.284228 41 H 5.755401 9.427339 2.144303 9.832589 5.512391 42 H 1.081213 6.934028 5.131895 8.204529 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461786 44 H 3.134150 8.477141 6.176378 8.508768 1.081417 45 H 9.016696 2.729470 11.340680 2.164275 9.445125 46 H 7.369788 4.037322 8.850005 2.145964 7.036991 47 H 10.756307 5.069346 13.191311 3.407429 10.805239 48 H 9.440282 5.897361 11.142502 3.408302 8.796332 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805122 6.137534 8.072389 7.516131 8.388234 33 H 5.724773 4.959238 6.827014 6.196982 7.035151 34 H 7.067303 6.504692 8.287851 7.812297 8.621905 35 H 6.224118 4.673032 7.163226 5.859150 7.011344 36 H 7.682949 6.353543 8.740548 7.592826 8.705896 37 H 6.511182 5.540310 7.606899 6.790553 7.733306 38 H 6.937321 5.272633 7.792689 6.348974 7.540689 39 H 8.799836 7.016075 9.685938 8.091627 9.375336 40 H 11.144927 10.237293 12.381632 11.568078 12.580706 41 H 11.211656 9.485820 12.145384 10.565197 11.855805 42 H 9.183158 8.526878 10.302057 9.719800 10.551054 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628715 8.166183 10.342571 8.990592 10.053513 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259400 0.000000 34 H 9.983733 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254773 4.738210 0.000000 36 H 9.984339 2.498500 4.713486 4.524659 1.776397 37 H 9.041607 2.475765 4.854601 4.871502 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309882 4.524474 4.584989 3.530555 40 H 13.938092 4.492687 6.144220 4.648777 6.444185 41 H 13.000184 5.796714 6.597035 6.121140 5.549534 42 H 11.824348 4.890378 3.588091 2.544640 6.823652 43 H 6.630901 5.145046 4.654728 5.372550 5.919679 44 H 11.034046 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837135 5.914396 7.076245 6.693322 46 H 4.596624 5.569433 4.485380 6.007387 3.808856 47 H 2.673788 8.950448 7.708681 9.122350 8.184986 48 H 2.674430 8.045502 6.697121 8.343826 6.072764 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150832 4.694773 2.413517 0.000000 40 H 4.942842 6.142392 6.049011 4.950044 0.000000 41 H 4.508292 6.276447 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507442 5.345859 4.639835 43 H 6.815961 5.598577 6.650139 8.331176 9.347681 44 H 7.242558 8.325091 3.665313 4.650118 7.100206 45 H 7.997213 6.729788 7.455353 9.302934 11.181120 46 H 5.517903 4.921060 4.374391 6.001125 9.482333 47 H 9.728420 8.524057 8.818591 10.742202 13.283611 48 H 7.835708 7.199013 6.444904 8.069131 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597210 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649130 9.214137 2.256012 10.091625 0.000000 46 H 8.468142 7.982788 4.790292 7.426852 4.295988 47 H 13.195833 11.109513 4.703401 11.264647 2.453586 48 H 10.510191 10.134634 6.341528 8.971563 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334928899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3259 558. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2293 2159. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000592 -0.000002730 -0.000001874 2 9 0.000000413 -0.000002000 -0.000000316 3 9 -0.000000245 0.000001274 0.000000409 4 8 -0.000000291 0.000001269 0.000000574 5 7 0.000000089 -0.000000939 0.000002801 6 7 0.000000054 -0.000000217 -0.000001302 7 7 -0.000000131 0.000000395 0.000003265 8 7 0.000000156 -0.000000990 0.000004776 9 7 -0.000000403 0.000002051 -0.000000704 10 6 0.000000023 0.000000054 0.000000176 11 6 0.000000119 -0.000000315 -0.000001388 12 6 0.000000216 -0.000001217 0.000001240 13 6 -0.000000048 0.000000402 0.000000246 14 6 -0.000000103 0.000000959 -0.000002418 15 6 0.000000279 -0.000000936 -0.000001527 16 6 0.000000120 -0.000000668 0.000000001 17 6 -0.000000391 0.000001751 0.000000526 18 6 0.000000223 -0.000001041 -0.000001535 19 6 0.000000045 -0.000000391 0.000000010 20 6 -0.000000420 0.000002064 0.000000630 21 6 0.000000081 -0.000001468 0.000003567 22 6 0.000000551 -0.000002496 -0.000001792 23 6 -0.000000221 0.000000985 0.000000330 24 6 0.000000117 -0.000000423 -0.000001350 25 6 -0.000000311 0.000000299 0.000004718 26 6 0.000000302 -0.000001180 -0.000001614 27 6 -0.000000179 0.000001009 -0.000000905 28 6 0.000000160 -0.000000543 -0.000001475 29 6 -0.000000297 0.000001652 -0.000000739 30 6 -0.000000154 0.000000863 -0.000000991 31 6 -0.000000215 0.000001548 -0.000000883 32 1 0.000000272 -0.000001179 -0.000001729 33 1 0.000000218 -0.000001269 0.000001269 34 1 0.000000390 -0.000002163 0.000000918 35 1 -0.000000288 0.000001783 -0.000002116 36 1 -0.000000205 0.000001369 -0.000002396 37 1 -0.000000007 0.000000614 -0.000003539 38 1 -0.000000320 0.000001349 0.000001654 39 1 -0.000000526 0.000002574 0.000000762 40 1 0.000000249 -0.000001232 -0.000000189 41 1 -0.000000641 0.000003132 0.000000876 42 1 0.000000421 -0.000002612 0.000003256 43 1 0.000000733 -0.000003341 -0.000001973 44 1 -0.000000372 0.000001044 0.000005473 45 1 0.000000504 -0.000002283 -0.000001950 46 1 -0.000000303 0.000001593 -0.000000694 47 1 0.000000274 -0.000001147 -0.000001671 48 1 -0.000000530 0.000002747 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000021 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.59D-11 DEPred=-8.26D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.32377797D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98775 D11 1.09768 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-4.353239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704294 2.570918 2 9 0 -3.564819 -1.109976 1.739314 3 9 0 -6.999553 -1.094721 -1.432810 4 8 0 -0.861947 0.278059 -1.256855 5 7 0 -2.124829 2.034348 0.723231 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821420 2.733843 -0.390129 8 7 0 -3.503551 3.733394 0.726717 9 7 0 8.642969 0.946367 -1.673439 10 6 0 -1.552118 -0.212996 -0.137303 11 6 0 -0.886021 -1.565480 0.263593 12 6 0 -1.425653 0.802113 1.021568 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803087 -2.517113 -0.931030 15 6 0 0.477277 -1.386082 0.874177 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505740 -0.250989 -1.770247 18 6 0 2.648434 -0.970091 1.060239 19 6 0 -5.297762 -1.109802 0.177564 20 6 0 -4.837588 -0.460825 -2.112653 21 6 0 -3.129634 2.640728 1.372355 22 6 0 2.400715 -1.306954 2.367875 23 6 0 -5.712832 -0.887138 -1.126572 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678046 3.740844 -0.344520 26 6 0 5.121885 -0.592235 1.253817 27 6 0 4.010135 -0.145507 -0.841775 28 6 0 6.330829 -0.203704 0.702310 29 6 0 5.214309 0.244669 -1.404727 30 6 0 6.383946 0.218557 -0.633786 31 6 0 7.629335 0.619732 -1.207262 32 1 0 -1.530004 -2.010455 1.028555 33 1 0 -0.367216 1.031180 1.170258 34 1 0 -1.840317 0.404092 1.947700 35 1 0 -0.145410 -2.104240 -1.697323 36 1 0 -1.793422 -2.677837 -1.364711 37 1 0 -0.405324 -3.484087 -0.612454 38 1 0 -1.056708 1.232899 -1.319144 39 1 0 -2.797720 0.074425 -2.524081 40 1 0 -5.986096 -1.444423 0.944391 41 1 0 -5.196004 -0.299726 -3.123036 42 1 0 -3.543973 2.261830 2.296358 43 1 0 3.083540 -1.339314 3.204852 44 1 0 -2.698147 4.503504 -1.110945 45 1 0 5.101925 -0.923713 2.286724 46 1 0 3.099314 -0.127545 -1.429616 47 1 0 7.236907 -0.227445 1.298218 48 1 0 5.255667 0.571086 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064541 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804407 7 N 5.922101 4.727464 6.523661 2.775371 1.349415 8 N 7.145115 4.948469 6.340053 4.780374 2.188069 9 N 9.346511 12.841554 15.776959 9.537484 11.084818 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915726 4.091202 6.377395 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251818 9.965665 4.387434 5.650156 19 C 6.530191 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650503 21 C 5.946311 3.793656 6.066202 4.199686 1.341154 22 C 1.711045 6.001790 10.141759 5.127952 5.860861 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123664 5.183634 6.606407 25 C 7.063505 5.353427 6.575901 4.015153 2.087647 26 C 4.700494 8.715652 12.425769 6.547300 7.726275 27 C 4.971126 8.060530 11.066325 4.908042 6.696177 28 C 6.074675 9.991024 13.529662 7.470372 8.746855 29 C 6.288426 9.423011 12.287114 6.078146 7.848190 30 C 6.761767 10.313802 13.471495 7.272875 8.805557 31 C 8.186358 11.703986 14.730736 8.498298 10.043488 32 H 2.768739 2.335917 6.067359 3.302529 4.099691 33 H 3.269607 3.890121 7.435275 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948877 6.933136 2.526417 5.187011 36 H 4.785420 3.902692 5.441939 3.101064 5.164689 37 H 3.825402 4.598871 7.061579 3.844151 5.932442 38 H 5.198060 4.597157 6.383427 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933468 2.570281 2.607770 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850989 3.417573 6.092139 4.873801 2.130833 43 H 2.446577 6.811833 11.101193 6.171677 6.683349 44 H 7.998427 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040524 7.963706 46 H 4.900507 7.444324 10.145075 3.985718 6.049810 47 H 6.774614 10.846691 14.521965 8.507372 9.648234 48 H 7.112147 9.903582 12.408735 6.237573 8.161452 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693240 12.691187 0.000000 10 C 3.226060 2.969900 4.486493 10.375145 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424060 1.545775 13 C 4.665946 3.410362 4.382624 11.816236 1.533408 14 C 3.019358 5.376069 7.007815 10.088351 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650956 12.916636 2.574844 17 C 5.491901 3.694710 4.702142 12.207955 2.546485 18 C 1.376248 5.983502 7.751189 6.861505 4.433051 19 C 6.846423 5.213524 5.193968 14.212600 3.864356 20 C 6.826895 4.719138 5.237666 13.560918 3.841580 21 C 6.050141 2.196917 1.323096 12.277699 3.593239 22 C 2.313746 6.462279 7.934662 7.770162 4.805991 23 C 7.388676 5.366279 5.446551 14.482743 4.329510 24 C 2.452232 6.701656 8.602774 5.392137 5.542894 25 C 6.395503 1.322853 1.352428 11.736290 4.116249 26 C 3.741237 7.872410 9.663698 4.830544 6.827984 27 C 2.827723 6.519330 8.600088 4.831874 5.607093 28 C 4.875227 8.733944 10.593223 3.508965 7.927541 29 C 4.212376 7.531724 9.628880 3.510028 6.899301 30 C 5.068370 8.585689 10.581477 2.591095 7.963281 31 C 6.462915 9.718742 11.720765 1.162525 9.281020 32 H 3.327818 4.960439 6.080937 10.933113 2.142563 33 H 2.960804 2.729208 4.163567 9.448663 2.159093 34 H 4.056037 3.300537 3.916810 11.104323 2.193421 35 H 2.787443 5.284393 7.157587 9.302815 2.826534 36 H 4.057029 5.498807 6.957191 11.052078 2.764091 37 H 3.253383 6.381020 7.967711 10.130460 3.498705 38 H 3.781095 1.923717 4.052785 9.710373 1.932044 39 H 5.263831 3.546748 4.945093 11.505357 2.707553 40 H 7.578887 6.048420 5.746321 15.052523 4.727223 41 H 7.568758 5.297088 5.826753 13.970370 4.711690 42 H 6.400980 3.226019 2.151955 12.884537 4.001869 43 H 3.357589 7.319367 8.675442 7.741403 5.824768 44 H 7.099272 2.102362 2.149127 11.899181 4.950427 45 H 4.104647 8.275021 9.908405 5.631970 7.117396 46 H 2.446318 5.786337 7.946978 5.651977 4.828374 47 H 5.842012 9.678483 11.461776 3.490787 8.905498 48 H 4.841936 7.678440 9.835782 3.492842 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913841 18 C 3.671717 4.443016 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166254 6.698389 8.332605 6.601819 4.727230 27 C 5.216369 5.823901 7.054959 5.366524 4.118811 28 C 7.357298 7.827938 9.436250 7.675443 5.974248 29 C 6.578294 7.091315 8.324559 6.637837 5.503837 30 C 7.539264 8.004410 9.437791 7.695822 6.303773 31 C 8.913465 9.327045 10.736866 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180703 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694637 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384887 5.612513 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352985 6.869380 8.599112 6.911008 4.857617 46 H 4.562621 5.229522 6.210443 4.602972 3.710317 47 H 8.297153 8.727914 10.419693 8.651799 6.871306 48 H 7.041766 7.527641 8.575418 6.965478 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287124 6.820667 4.493860 4.968100 22 C 6.653918 7.288712 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791932 1.469604 9.262374 9.160179 25 C 4.871491 4.318854 7.248286 5.537530 5.044198 26 C 9.122903 9.148625 2.509623 10.487861 10.513871 27 C 8.113221 7.573741 2.480287 9.413068 8.944090 28 C 10.318468 10.142676 3.778293 11.675637 11.520576 29 C 9.433831 8.741769 3.759709 10.716429 10.101460 30 C 10.463308 9.965837 4.270439 11.784953 11.338934 31 C 11.808578 11.183247 5.698989 13.115596 12.546374 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487857 3.620958 5.466216 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553604 3.838186 4.086075 5.572327 4.988972 36 H 3.356485 2.997680 5.341054 4.137359 3.839467 37 H 4.534305 4.626660 4.294592 5.495207 5.570966 38 H 4.016371 2.898823 4.923688 5.070988 4.218224 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665860 4.780481 7.093603 4.351202 5.340943 43 H 7.572335 8.327945 2.219236 8.914222 9.580807 44 H 5.757947 4.867452 7.953629 6.318818 5.497744 45 H 9.245016 9.539574 2.743361 10.613042 10.879462 46 H 7.351394 6.614983 2.666938 8.605738 7.973206 47 H 11.249330 11.172310 4.654271 12.615559 12.549180 48 H 9.774627 8.825225 4.627522 11.001997 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816090 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589253 7.943982 0.000000 26 C 8.863051 3.026007 11.097041 1.402629 9.064722 27 C 7.977580 3.773731 9.755368 1.402182 7.751306 28 C 9.901521 4.408749 12.200889 2.424060 9.890154 29 C 9.114530 4.955438 10.989120 2.424701 8.696927 30 C 10.019966 5.215676 12.157197 2.801043 9.726761 31 C 11.246967 6.620589 13.427234 4.229613 10.804063 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816097 6.126254 4.646947 3.869983 34 H 2.644976 4.592448 5.110264 6.042218 4.134002 35 H 6.390871 4.862535 5.727415 4.886716 6.512244 36 H 6.128958 5.779472 4.315680 6.388860 6.559178 37 H 6.991043 4.636391 5.931113 5.351714 7.578699 38 H 3.677387 5.656742 5.119682 5.614994 3.141404 39 H 4.677424 7.270706 3.372761 7.413557 4.267017 40 H 5.003098 8.507867 2.161972 9.978243 6.284224 41 H 5.755406 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131900 8.204511 3.148261 43 H 7.602783 1.080661 9.815389 2.947048 8.461792 44 H 3.134150 8.477145 6.176374 8.508760 1.081417 45 H 9.016645 2.729468 11.340675 2.164275 9.445078 46 H 7.369815 4.037324 8.850014 2.145964 7.037028 47 H 10.756258 5.069345 13.191306 3.407429 10.805193 48 H 9.440297 5.897362 11.142509 3.408302 8.796355 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388234 33 H 5.724744 4.959240 6.826985 6.196980 7.035134 34 H 7.067277 6.504692 8.287825 7.812293 8.621890 35 H 6.224129 4.673023 7.163236 5.859144 7.011347 36 H 7.682961 6.353536 8.740559 7.592821 8.705899 37 H 6.511207 5.540305 7.606923 6.790552 7.733318 38 H 6.937309 5.272644 7.792677 6.348982 7.540685 39 H 8.799835 7.016082 9.685937 8.091634 9.375339 40 H 11.144919 10.237295 12.381626 11.568079 12.580703 41 H 11.211657 9.485828 12.145385 10.565205 11.855810 42 H 9.183119 8.526881 10.302018 9.719798 10.551032 43 H 2.918821 4.319600 4.254083 5.319530 5.296676 44 H 9.628684 8.166198 10.342539 8.990602 10.053500 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352647 3.259402 0.000000 34 H 9.983717 2.602145 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984343 2.498501 4.713484 4.524660 1.776397 37 H 9.041619 2.475764 4.854600 4.871501 1.774394 38 H 8.708377 4.031755 2.590986 3.460237 3.479939 39 H 10.524013 4.309879 4.524475 4.584990 3.530561 40 H 13.938089 4.492687 6.144220 4.648777 6.444193 41 H 13.000189 5.796711 6.597035 6.121140 5.549543 42 H 11.824325 4.890379 3.588090 2.544640 6.823656 43 H 6.630903 5.145045 4.654732 5.372547 5.919674 44 H 11.034031 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837140 5.914356 7.076209 6.693339 46 H 4.596624 5.569429 4.485400 6.007400 3.808835 47 H 2.673788 8.950451 7.708644 9.122317 8.185000 48 H 2.674431 8.045499 6.697128 8.343830 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150826 4.694772 2.413516 0.000000 40 H 4.942851 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276447 4.768306 2.500100 4.298667 42 H 6.392821 7.164346 4.507443 5.345865 4.639837 43 H 6.815959 5.598575 6.650148 8.331180 9.347676 44 H 7.242554 8.325090 3.665314 4.650119 7.100201 45 H 7.997233 6.729824 7.455335 9.302931 11.181110 46 H 5.517886 4.921038 4.374417 6.001138 9.482339 47 H 9.728435 8.524089 8.818573 10.742199 13.283601 48 H 7.835696 7.199002 6.444920 8.069141 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472524 7.597205 0.000000 44 H 5.775709 4.165362 9.283993 0.000000 45 H 11.649129 9.214083 2.256005 10.091579 0.000000 46 H 8.468153 7.982810 4.790295 7.426891 4.295989 47 H 13.195832 11.109462 4.703399 11.264601 2.453586 48 H 10.510202 10.134645 6.341531 8.971590 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336282569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1628 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2327 1773. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000653 -0.000002629 -0.000001789 2 9 0.000000398 -0.000002008 -0.000000308 3 9 -0.000000346 0.000001263 0.000000354 4 8 -0.000000343 0.000001350 0.000000640 5 7 0.000000049 -0.000000694 0.000002616 6 7 0.000000021 -0.000000176 -0.000001251 7 7 -0.000000370 0.000000315 0.000003660 8 7 -0.000000014 -0.000000797 0.000004889 9 7 -0.000000447 0.000002019 -0.000000680 10 6 -0.000000103 0.000000099 0.000000222 11 6 0.000000148 -0.000000323 -0.000001473 12 6 0.000000188 -0.000001137 0.000001214 13 6 -0.000000088 0.000000331 0.000000379 14 6 -0.000000146 0.000001023 -0.000002359 15 6 0.000000204 -0.000001030 -0.000001634 16 6 0.000000285 -0.000000588 -0.000000197 17 6 -0.000000325 0.000001757 0.000000609 18 6 0.000000496 -0.000001042 -0.000001409 19 6 -0.000000090 -0.000000397 -0.000000119 20 6 -0.000000400 0.000002076 0.000000569 21 6 0.000000332 -0.000001898 0.000003588 22 6 0.000000482 -0.000002509 -0.000001917 23 6 -0.000000101 0.000000942 0.000000573 24 6 0.000000066 -0.000000431 -0.000001379 25 6 0.000000022 0.000000199 0.000004318 26 6 0.000000145 -0.000001183 -0.000001687 27 6 -0.000000186 0.000000954 -0.000000681 28 6 0.000000137 -0.000000579 -0.000001452 29 6 -0.000000391 0.000001671 -0.000000808 30 6 -0.000000222 0.000000810 -0.000000904 31 6 0.000000015 0.000001654 -0.000001005 32 1 0.000000280 -0.000001210 -0.000001726 33 1 0.000000203 -0.000001282 0.000001280 34 1 0.000000418 -0.000002167 0.000000914 35 1 -0.000000286 0.000001770 -0.000002130 36 1 -0.000000204 0.000001350 -0.000002402 37 1 0.000000023 0.000000593 -0.000003558 38 1 -0.000000266 0.000001285 0.000001643 39 1 -0.000000565 0.000002578 0.000000740 40 1 0.000000287 -0.000001227 -0.000000180 41 1 -0.000000636 0.000003136 0.000000871 42 1 0.000000379 -0.000002610 0.000003271 43 1 0.000000691 -0.000003336 -0.000002002 44 1 -0.000000427 0.000001143 0.000005459 45 1 0.000000532 -0.000002308 -0.000001967 46 1 -0.000000304 0.000001641 -0.000000718 47 1 0.000000312 -0.000001181 -0.000001675 48 1 -0.000000508 0.000002785 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001493 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 0.000000054 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= 9.09D-13 DEPred=-4.35D-12 R=-2.09D-01 Trust test=-2.09D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.75505753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 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 0.000044 0.000004 NO Predicted change in Energy=-2.106827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704232 2.570942 2 9 0 -3.564827 -1.109983 1.739312 3 9 0 -6.999540 -1.094754 -1.432836 4 8 0 -0.861945 0.278069 -1.256839 5 7 0 -2.124851 2.034354 0.723230 6 7 0 1.547887 -1.024374 0.235690 7 7 0 -1.821432 2.733851 -0.390125 8 7 0 -3.503584 3.733391 0.726697 9 7 0 8.642980 0.946322 -1.673463 10 6 0 -1.552121 -0.212989 -0.137291 11 6 0 -0.886017 -1.565468 0.263610 12 6 0 -1.425671 0.802124 1.021577 13 6 0 -3.028445 -0.454672 -0.474031 14 6 0 -0.803078 -2.517104 -0.931010 15 6 0 0.477280 -1.386059 0.874192 16 6 0 -3.962273 -0.887634 0.467556 17 6 0 -3.505731 -0.250994 -1.770248 18 6 0 2.648440 -0.970073 1.060247 19 6 0 -5.297759 -1.109823 0.177550 20 6 0 -4.837575 -0.460841 -2.112663 21 6 0 -3.129670 2.640727 1.372341 22 6 0 2.400718 -1.306905 2.367890 23 6 0 -5.712823 -0.887161 -1.126588 24 6 0 3.943322 -0.567490 0.493732 25 6 0 -2.678065 3.740846 -0.344530 26 6 0 5.121907 -0.592312 1.253790 27 6 0 4.010127 -0.145441 -0.841755 28 6 0 6.330852 -0.203792 0.702277 29 6 0 5.214302 0.244724 -1.404713 30 6 0 6.383954 0.218535 -0.633798 31 6 0 7.629345 0.619698 -1.207281 32 1 0 -1.529997 -2.010445 1.028574 33 1 0 -0.367236 1.031199 1.170275 34 1 0 -1.840339 0.404104 1.947708 35 1 0 -0.145412 -2.104225 -1.697309 36 1 0 -1.793413 -2.677845 -1.364683 37 1 0 -0.405299 -3.484071 -0.612433 38 1 0 -1.056705 1.232909 -1.319128 39 1 0 -2.797709 0.074426 -2.524078 40 1 0 -5.986096 -1.444449 0.944373 41 1 0 -5.195985 -0.299743 -3.123048 42 1 0 -3.544019 2.261825 2.296337 43 1 0 3.083542 -1.339241 3.204869 44 1 0 -2.698161 4.503506 -1.110955 45 1 0 5.101957 -0.923850 2.286678 46 1 0 3.099295 -0.127421 -1.429578 47 1 0 7.236942 -0.227596 1.298164 48 1 0 5.255649 0.571191 -2.438456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742979 4.675468 0.000000 4 O 4.601758 4.267222 6.291716 0.000000 5 N 5.064522 3.604554 6.180819 2.932600 0.000000 6 N 2.560083 5.329921 8.709043 3.119501 4.804426 7 N 5.922076 4.727472 6.523669 2.775369 1.349415 8 N 7.145097 4.948476 6.340053 4.780369 2.188069 9 N 9.346511 12.841573 15.776956 9.537491 11.084861 10 C 3.853950 2.894344 5.668361 1.403876 2.473674 11 C 2.831239 3.092117 6.361970 2.389764 3.834668 12 C 3.662105 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915737 4.091194 6.377386 2.814715 5.019897 15 C 1.747558 4.142860 7.830075 3.017307 4.300361 16 C 5.223601 1.350839 3.588785 3.734225 3.461142 17 C 6.249762 3.613636 3.610052 2.744650 3.653365 18 C 2.535651 6.251831 9.965667 4.387430 5.650174 19 C 6.530197 2.332842 2.342995 4.864172 4.500107 20 C 7.395311 4.108404 2.353318 4.133286 4.650500 21 C 5.946296 3.793660 6.066195 4.199681 1.341154 22 C 1.711045 6.001801 10.141764 5.127940 5.860861 23 C 7.489520 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630077 11.123664 5.183634 6.606435 25 C 7.063482 5.353437 6.575909 4.015150 2.087647 26 C 4.700494 8.715679 12.425774 6.547312 7.726342 27 C 4.971124 8.060532 11.066315 4.908028 6.696166 28 C 6.074674 9.991051 13.529666 7.470385 8.746923 29 C 6.288424 9.423016 12.287104 6.078137 7.848190 30 C 6.761766 10.313819 13.471492 7.272880 8.805595 31 C 8.186358 11.704004 14.730733 8.498304 10.043529 32 H 2.768743 2.335918 6.067365 3.302529 4.099693 33 H 3.269580 3.890123 7.435275 2.588982 2.072530 34 H 3.396696 2.304289 6.347598 3.352948 2.058642 35 H 4.379237 4.948867 6.933112 2.526411 5.187005 36 H 4.785427 3.902676 5.441928 3.101078 5.164692 37 H 3.825419 4.598872 7.061580 3.844149 5.932442 38 H 5.198035 4.597160 6.383434 0.976489 2.440180 39 H 6.457641 4.490856 4.495906 2.322617 3.852151 40 H 6.933475 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192274 2.596473 4.753999 5.447360 42 H 5.850981 3.417573 6.092124 4.873795 2.130833 43 H 2.446577 6.811845 11.101199 6.171661 6.683340 44 H 7.998403 6.355029 7.067247 4.609479 3.128838 45 H 4.431603 8.686047 12.661367 7.040543 7.963799 46 H 4.900505 7.444314 10.145058 3.985684 6.049756 47 H 6.774614 10.846725 14.521974 8.507391 9.648323 48 H 7.112145 9.903580 12.408719 6.237555 8.161427 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.956635 2.253000 0.000000 9 N 7.607158 10.693275 12.691239 0.000000 10 C 3.226067 2.969902 4.486491 10.375158 0.000000 11 C 2.493481 4.448203 5.928239 10.043064 1.560005 12 C 3.577116 2.425098 3.605136 10.424095 1.545775 13 C 4.665949 3.410366 4.382622 11.816243 1.533407 14 C 3.019349 5.376070 7.007811 10.088338 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516731 4.293480 4.650959 12.916647 2.574843 17 C 5.491899 3.694713 4.702134 12.207953 2.546485 18 C 1.376248 5.983509 7.751208 6.861505 4.433056 19 C 6.846426 5.213534 5.193972 14.212607 3.864356 20 C 6.826891 4.719143 5.237659 13.560913 3.841579 21 C 6.050163 2.196917 1.323096 12.277753 3.593236 22 C 2.313746 6.462268 7.934663 7.770161 4.805988 23 C 7.388676 5.366287 5.446550 14.482742 4.329510 24 C 2.452231 6.701674 8.602805 5.392138 5.542901 25 C 6.395517 1.322852 1.352429 11.736332 4.116249 26 C 3.741233 7.872469 9.663779 4.830545 6.828004 27 C 2.827727 6.519307 8.600072 4.831875 5.607088 28 C 4.875225 8.734004 10.593307 3.508965 7.927561 29 C 4.212378 7.531712 9.628875 3.510029 6.899300 30 C 5.068371 8.585718 10.581521 2.591096 7.963292 31 C 6.462916 9.718774 11.720814 1.162525 9.281033 32 H 3.327817 4.960442 6.080939 10.933112 2.142564 33 H 2.960831 2.729205 4.163567 9.448706 2.159094 34 H 4.056061 3.300537 3.916811 11.104362 2.193421 35 H 2.787441 5.284387 7.157575 9.302809 2.826528 36 H 4.057024 5.498818 6.957190 11.052070 2.764096 37 H 3.253361 6.381019 7.967710 10.130425 3.498706 38 H 3.781095 1.923715 4.052780 9.710385 1.932044 39 H 5.263828 3.546747 4.945080 11.505352 2.707554 40 H 7.578891 6.048430 5.746327 15.052532 4.727222 41 H 7.568753 5.297091 5.826743 13.970359 4.711689 42 H 6.401006 3.226019 2.151956 12.884596 4.001864 43 H 3.357589 7.319346 8.675435 7.741400 5.824762 44 H 7.099283 2.102362 2.149127 11.899221 4.950429 45 H 4.104640 8.275105 9.908520 5.631972 7.117422 46 H 2.446326 5.786267 7.946911 5.651978 4.828353 47 H 5.842008 9.678565 11.461889 3.490787 8.905525 48 H 4.841941 7.678400 9.835744 3.492843 7.228833 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068341 0.000000 15 C 1.504519 2.903634 3.869793 2.485425 0.000000 16 C 3.156644 3.097834 1.395018 3.819905 4.485913 17 C 3.567538 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443034 5.903107 4.274504 2.218466 19 C 4.436045 4.400113 2.450218 4.838544 5.823461 20 C 4.741485 4.802044 2.440922 4.679924 6.166443 21 C 4.894419 2.531227 3.605666 6.109147 5.428927 22 C 3.911198 4.571850 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176926 6.524523 24 C 4.936743 5.566017 7.039519 5.325335 3.581654 25 C 5.633670 3.474309 4.212114 6.559075 6.142202 26 C 6.166249 6.698443 8.332619 6.601789 4.727228 27 C 5.216371 5.823898 7.054951 5.366534 4.118812 28 C 7.357295 7.827993 9.436264 7.675415 5.974246 29 C 6.578296 7.091320 8.324554 6.637842 5.503838 30 C 7.539263 8.004442 9.437796 7.695810 6.303773 31 C 8.913465 9.327079 10.736872 9.001201 7.714118 32 H 1.094479 2.814512 2.631273 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119051 35 H 2.164246 4.180702 3.539677 1.090966 2.741555 36 H 2.170735 4.235523 2.694636 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778566 3.744697 39 H 3.756997 3.870879 2.129760 3.637643 4.940325 40 H 5.146736 5.084341 3.426255 5.615276 6.464021 41 H 5.625597 5.710280 3.426299 5.386962 7.024525 42 H 5.083810 2.871087 3.914091 6.384880 5.612522 43 H 4.945662 5.448413 7.188404 5.796436 3.496691 44 H 6.481183 4.457258 5.009819 7.274111 6.979342 45 H 6.352976 6.869453 8.599132 6.910963 4.857611 46 H 4.562628 5.229486 6.210423 4.603006 3.710321 47 H 8.297148 8.727983 10.419713 8.651762 6.871304 48 H 7.041771 7.527629 8.575406 6.965496 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811945 0.000000 19 C 1.384556 2.782601 7.996297 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736468 4.287113 6.820691 4.493858 4.968089 22 C 6.653924 7.288709 1.372862 8.006434 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912118 7.791930 1.469603 9.262380 9.160175 25 C 4.871498 4.318853 7.248297 5.537540 5.044199 26 C 9.122921 9.148630 2.509622 10.487876 10.513874 27 C 8.113218 7.573728 2.480287 9.413063 8.944076 28 C 10.318486 10.142681 3.778292 11.675651 11.520578 29 C 9.433830 8.741758 3.759709 10.716426 10.101447 30 C 10.463317 9.965834 4.270439 11.784959 11.338929 31 C 11.808587 11.183245 5.698989 13.115603 12.546369 32 H 2.737044 3.851311 4.306125 3.966282 4.817542 33 H 4.135217 4.487856 3.620979 5.466218 5.743500 34 H 2.891719 4.126243 4.777560 4.168835 5.120367 35 H 4.553587 3.838167 4.086077 5.572308 4.988949 36 H 3.356472 2.997686 5.341051 4.137344 3.839466 37 H 4.534306 4.626662 4.294574 5.495207 5.570968 38 H 4.016375 2.898829 4.923682 5.070994 4.218230 39 H 3.351364 1.084183 6.602946 3.866716 2.148679 40 H 2.152500 3.865968 8.648333 1.083420 3.410580 41 H 3.841887 2.165503 8.915397 3.400079 1.084108 42 H 3.665852 4.780465 7.093633 4.351192 5.340925 43 H 7.572340 8.327940 2.219235 8.914230 9.580805 44 H 5.757957 4.867454 7.953635 6.318831 5.497750 45 H 9.245041 9.539585 2.743359 10.613063 10.879470 46 H 7.351379 6.614960 2.666938 8.605724 7.973184 47 H 11.249354 11.172320 4.654270 12.615579 12.549187 48 H 9.774618 8.825207 4.627522 11.001988 10.151079 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036201 8.844043 0.000000 24 C 7.816125 2.537485 9.796365 0.000000 25 C 2.088505 7.657091 5.589259 7.944004 0.000000 26 C 8.863132 3.026009 11.097049 1.402628 9.064791 27 C 7.977572 3.773727 9.755359 1.402182 7.751282 28 C 9.901603 4.408750 12.200895 2.424060 9.890226 29 C 9.114533 4.955435 10.989112 2.424701 8.696914 30 C 10.020012 5.215675 12.157196 2.801043 9.726795 31 C 11.247018 6.620588 13.427233 4.229613 10.804102 32 H 4.930570 4.211800 4.837615 5.685543 6.023356 33 H 3.203506 3.816094 6.126254 4.646980 3.869981 34 H 2.644977 4.592458 5.110263 6.042249 4.134003 35 H 6.390861 4.862544 5.727393 4.886713 6.512234 36 H 6.128954 5.779473 4.315670 6.388852 6.559185 37 H 6.991042 4.636389 5.931114 5.351686 7.578698 38 H 3.677382 5.656724 5.119688 5.614994 3.141401 39 H 4.677411 7.270699 3.372761 7.413551 4.267010 40 H 5.003098 8.507876 2.161973 9.978250 6.284236 41 H 5.755393 9.427336 2.144303 9.832585 5.512390 42 H 1.081213 6.934036 5.131885 8.204553 3.148263 43 H 7.602783 1.080661 9.815392 2.947047 8.461775 44 H 3.134151 8.477134 6.176385 8.508778 1.081417 45 H 9.016757 2.729472 11.340687 2.164274 9.445178 46 H 7.369762 4.037320 8.849996 2.145964 7.036953 47 H 10.756366 5.069347 13.191318 3.407429 10.805292 48 H 9.440271 5.897358 11.142494 3.408302 8.796309 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805119 6.137535 8.072386 7.516132 8.388233 33 H 5.724810 4.959239 6.827050 6.196989 7.035174 34 H 7.067336 6.504695 8.287883 7.812304 8.621926 35 H 6.224108 4.673041 7.163216 5.859156 7.011341 36 H 7.682935 6.353550 8.740535 7.592831 8.705892 37 H 6.511149 5.540308 7.606866 6.790547 7.733285 38 H 6.937332 5.272620 7.792701 6.348965 7.540692 39 H 8.799838 7.016066 9.685939 8.091619 9.375333 40 H 11.144936 10.237292 12.381641 11.568077 12.580710 41 H 11.211655 9.485811 12.145382 10.565188 11.855799 42 H 9.183206 8.526880 10.302106 9.719808 10.551085 43 H 2.918826 4.319593 4.254085 5.319524 5.296674 44 H 9.628750 8.166168 10.342608 8.990583 10.053530 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352689 3.259400 0.000000 34 H 9.983755 2.602146 1.779798 0.000000 35 H 8.252681 3.058808 4.254777 4.738211 0.000000 36 H 9.984335 2.498497 4.713491 4.524659 1.776397 37 H 9.041585 2.475768 4.854602 4.871506 1.774393 38 H 8.708387 4.031755 2.590981 3.460234 3.479934 39 H 10.524008 4.309885 4.524473 4.584988 3.530545 40 H 13.938097 4.492689 6.144221 4.648777 6.444173 41 H 13.000179 5.796717 6.597034 6.121138 5.549520 42 H 11.824382 4.890378 3.588093 2.544641 6.823645 43 H 6.630900 5.145048 4.654721 5.372552 5.919687 44 H 11.034067 6.955123 4.763837 5.186171 7.107914 45 H 4.580173 6.837129 5.914443 7.076287 6.693304 46 H 4.596625 5.569437 4.485362 6.007375 3.808879 47 H 2.673788 8.950444 7.708725 9.122389 8.184971 48 H 2.674430 8.045504 6.697118 8.343824 6.072777 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979800 4.813902 0.000000 39 H 3.150841 4.694775 2.413521 0.000000 40 H 4.942832 6.142394 6.049014 4.950044 0.000000 41 H 4.508294 6.276449 4.768311 2.500099 4.298667 42 H 6.392811 7.164345 4.507437 5.345849 4.639829 43 H 6.815963 5.598580 6.650124 8.331171 9.347686 44 H 7.242565 8.325090 3.665313 4.650116 7.100215 45 H 7.997191 6.729743 7.455371 9.302938 11.181132 46 H 5.517922 4.921077 4.374360 6.001111 9.482327 47 H 9.728401 8.524016 8.818609 10.742206 13.283622 48 H 7.835720 7.199017 6.444888 8.069120 11.911472 41 42 43 44 45 41 H 0.000000 42 H 6.217746 0.000000 43 H 10.472519 7.597215 0.000000 44 H 5.775712 4.165363 9.283971 0.000000 45 H 11.649131 9.214202 2.256020 10.091677 0.000000 46 H 8.468129 7.982767 4.790287 7.426809 4.295988 47 H 13.195833 11.109577 4.703404 11.264699 2.453587 48 H 10.510179 10.134628 6.341524 8.971535 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333323325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2454 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1263. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000490 -0.000003012 -0.000002099 2 9 0.000000406 -0.000001978 -0.000000467 3 9 -0.000000121 0.000001268 0.000000479 4 8 -0.000000090 0.000001202 0.000000416 5 7 0.000000147 -0.000001109 0.000002764 6 7 0.000000307 -0.000000310 -0.000001506 7 7 0.000000182 0.000000250 0.000003024 8 7 -0.000000101 -0.000001048 0.000004706 9 7 -0.000000304 0.000002132 -0.000000771 10 6 0.000000093 0.000000035 0.000000152 11 6 -0.000000000 -0.000000372 -0.000001215 12 6 0.000000138 -0.000001104 0.000001345 13 6 -0.000000150 0.000000457 -0.000000078 14 6 -0.000000032 0.000000741 -0.000002583 15 6 0.000000257 -0.000000742 -0.000001094 16 6 -0.000000178 -0.000000788 0.000000351 17 6 -0.000000386 0.000001715 0.000000546 18 6 -0.000000245 -0.000001150 -0.000001681 19 6 0.000000513 -0.000000387 0.000000403 20 6 -0.000000484 0.000002056 0.000000708 21 6 0.000000125 -0.000001154 0.000003546 22 6 0.000000688 -0.000002324 -0.000001595 23 6 -0.000000421 0.000001089 -0.000000154 24 6 0.000000277 -0.000000367 -0.000001231 25 6 -0.000000497 0.000000294 0.000005270 26 6 0.000000498 -0.000001210 -0.000001469 27 6 -0.000000167 0.000001123 -0.000001352 28 6 0.000000159 -0.000000600 -0.000001218 29 6 -0.000000316 0.000001622 -0.000000718 30 6 -0.000000084 0.000000979 -0.000001239 31 6 -0.000000549 0.000001353 -0.000000669 32 1 0.000000321 -0.000001079 -0.000001740 33 1 0.000000223 -0.000001314 0.000001255 34 1 0.000000366 -0.000002160 0.000000896 35 1 -0.000000275 0.000001818 -0.000002107 36 1 -0.000000157 0.000001431 -0.000002340 37 1 -0.000000084 0.000000678 -0.000003496 38 1 -0.000000425 0.000001485 0.000001567 39 1 -0.000000478 0.000002568 0.000000809 40 1 0.000000155 -0.000001253 -0.000000207 41 1 -0.000000676 0.000003126 0.000000844 42 1 0.000000448 -0.000002523 0.000003210 43 1 0.000000765 -0.000003332 -0.000001970 44 1 -0.000000317 0.000000961 0.000005469 45 1 0.000000502 -0.000002252 -0.000002012 46 1 -0.000000246 0.000001570 -0.000000641 47 1 0.000000281 -0.000001132 -0.000001670 48 1 -0.000000556 0.000002745 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000094 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= 2.09D-11 DEPred=-2.11D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.04584814D-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: 0.40669 0.59331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 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-0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 -0.00001 0.00000 -0.00001 0.01131 D103 0.00404 0.00000 -0.00000 0.00000 -0.00000 0.00404 D104 -3.13078 -0.00000 -0.00001 0.00000 -0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 -0.00000 0.00000 -0.00178 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.898002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704276 2.570927 2 9 0 -3.564821 -1.109975 1.739315 3 9 0 -6.999549 -1.094732 -1.432815 4 8 0 -0.861946 0.278059 -1.256852 5 7 0 -2.124834 2.034350 0.723227 6 7 0 1.547883 -1.024378 0.235685 7 7 0 -1.821423 2.733844 -0.390133 8 7 0 -3.503559 3.733395 0.726706 9 7 0 8.642971 0.946359 -1.673445 10 6 0 -1.552119 -0.212994 -0.137300 11 6 0 -0.886020 -1.565477 0.263600 12 6 0 -1.425658 0.802117 1.021569 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517112 -0.931021 15 6 0 0.477278 -1.386075 0.874183 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505738 -0.250993 -1.770247 18 6 0 2.648436 -0.970086 1.060242 19 6 0 -5.297761 -1.109807 0.177562 20 6 0 -4.837584 -0.460833 -2.112655 21 6 0 -3.129643 2.640730 1.372347 22 6 0 2.400716 -1.306940 2.367880 23 6 0 -5.712830 -0.887146 -1.126575 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678050 3.740844 -0.344529 26 6 0 5.121894 -0.592271 1.253805 27 6 0 4.010129 -0.145473 -0.841764 28 6 0 6.330838 -0.203742 0.702297 29 6 0 5.214303 0.244701 -1.404718 30 6 0 6.383947 0.218552 -0.633788 31 6 0 7.629337 0.619726 -1.207266 32 1 0 -1.530003 -2.010451 1.028563 33 1 0 -0.367221 1.031186 1.170260 34 1 0 -1.840323 0.404098 1.947701 35 1 0 -0.145411 -2.104239 -1.697316 36 1 0 -1.793420 -2.677842 -1.364699 37 1 0 -0.405318 -3.484084 -0.612443 38 1 0 -1.056707 1.232899 -1.319142 39 1 0 -2.797717 0.074421 -2.524081 40 1 0 -5.986096 -1.444428 0.944388 41 1 0 -5.195999 -0.299736 -3.123039 42 1 0 -3.543984 2.261833 2.296349 43 1 0 3.083541 -1.339292 3.204858 44 1 0 -2.698149 4.503503 -1.110955 45 1 0 5.101938 -0.923779 2.286703 46 1 0 3.099303 -0.127484 -1.429597 47 1 0 7.236921 -0.227512 1.298196 48 1 0 5.255656 0.571143 -2.438468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119501 4.804411 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145112 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841558 15.776958 9.537485 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142855 7.830074 3.017312 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251821 9.965665 4.387433 5.650161 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793658 6.066201 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127949 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123664 5.183634 6.606414 25 C 7.063500 5.353430 6.575904 4.015152 2.087647 26 C 4.700493 8.715661 12.425771 6.547306 7.726300 27 C 4.971126 8.060528 11.066321 4.908034 6.696164 28 C 6.074674 9.991033 13.529663 7.470377 8.746879 29 C 6.288425 9.423010 12.287110 6.078140 7.848180 30 C 6.761766 10.313806 13.471494 7.272876 8.805565 31 C 8.186358 11.703990 14.730735 8.498299 10.043497 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269601 3.890121 7.435275 2.588982 2.072530 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933129 2.526415 5.187009 36 H 4.785421 3.902688 5.441935 3.101068 5.164690 37 H 3.825405 4.598871 7.061579 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933470 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417574 6.092136 4.873800 2.130833 43 H 2.446577 6.811837 11.101195 6.171673 6.683347 44 H 7.998422 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686025 12.661360 7.040534 7.963745 46 H 4.900506 7.444316 10.145068 3.985700 6.049776 47 H 6.774614 10.846703 14.521969 8.507380 9.648268 48 H 7.112146 9.903578 12.408728 6.237562 8.161429 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693247 12.691197 0.000000 10 C 3.226062 2.969900 4.486492 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577100 2.425098 3.605136 10.424068 1.545775 13 C 4.665946 3.410363 4.382624 11.816237 1.533407 14 C 3.019356 5.376069 7.007814 10.088349 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916638 2.574844 17 C 5.491900 3.694711 4.702141 12.207954 2.546485 18 C 1.376248 5.983504 7.751194 6.861505 4.433053 19 C 6.846424 5.213527 5.193970 14.212602 3.864356 20 C 6.826893 4.719140 5.237666 13.560916 3.841579 21 C 6.050146 2.196917 1.323096 12.277710 3.593238 22 C 2.313746 6.462277 7.934664 7.770161 4.805991 23 C 7.388676 5.366281 5.446552 14.482742 4.329510 24 C 2.452232 6.701661 8.602782 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736298 4.116249 26 C 3.741235 7.872434 9.663728 4.830544 6.827992 27 C 2.827725 6.519313 8.600071 4.831874 5.607088 28 C 4.875226 8.733966 10.593253 3.508965 7.927548 29 C 4.212377 7.531710 9.628867 3.510028 6.899297 30 C 5.068371 8.585695 10.581486 2.591095 7.963283 31 C 6.462915 9.718748 11.720775 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960810 2.729208 4.163567 9.448672 2.159093 34 H 4.056043 3.300537 3.916810 11.104332 2.193421 35 H 2.787443 5.284391 7.157584 9.302815 2.826532 36 H 4.057028 5.498810 6.957191 11.052077 2.764092 37 H 3.253378 6.381019 7.967711 10.130453 3.498705 38 H 3.781095 1.923717 4.052784 9.710375 1.932044 39 H 5.263830 3.546748 4.945090 11.505355 2.707553 40 H 7.578888 6.048423 5.746323 15.052525 4.727222 41 H 7.568757 5.297089 5.826752 13.970367 4.711690 42 H 6.400987 3.226019 2.151955 12.884549 4.001868 43 H 3.357589 7.319362 8.675441 7.741401 5.824767 44 H 7.099274 2.102362 2.149127 11.899188 4.950428 45 H 4.104644 8.275058 9.908453 5.631971 7.117407 46 H 2.446321 5.786297 7.946938 5.651977 4.828361 47 H 5.842010 9.678516 11.461819 3.490787 8.905509 48 H 4.841938 7.678411 9.835752 3.492842 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443021 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571850 6.186973 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524522 24 C 4.936743 5.565997 7.039516 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698409 8.332611 6.601807 4.727229 27 C 5.216370 5.823892 7.054954 5.366532 4.118811 28 C 7.357297 7.827957 9.436256 7.675433 5.974247 29 C 6.578296 7.091309 8.324555 6.637843 5.503838 30 C 7.539263 8.004417 9.437792 7.695820 6.303773 31 C 8.913465 9.327052 10.736867 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464018 41 H 5.625597 5.710283 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448418 7.188406 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352981 6.869410 8.599121 6.910988 4.857614 46 H 4.562624 5.229498 6.210433 4.602992 3.710319 47 H 8.297151 8.727940 10.419701 8.651785 6.871305 48 H 7.041769 7.527626 8.575410 6.965491 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287122 6.820674 4.493860 4.968098 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791931 1.469603 9.262375 9.160178 25 C 4.871493 4.318854 7.248289 5.537533 5.044199 26 C 9.122910 9.148628 2.509623 10.487867 10.513873 27 C 8.113218 7.573735 2.480287 9.413065 8.944084 28 C 10.318474 10.142678 3.778293 11.675642 11.520577 29 C 9.433829 8.741764 3.759709 10.716426 10.101455 30 C 10.463310 9.965836 4.270439 11.784954 11.338932 31 C 11.808580 11.183246 5.698989 13.115597 12.546372 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620964 5.466217 5.743501 34 H 2.891718 4.126244 4.777543 4.168834 5.120369 35 H 4.553599 3.838181 4.086075 5.572322 4.988965 36 H 3.356481 2.997681 5.341053 4.137355 3.839466 37 H 4.534305 4.626661 4.294586 5.495207 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866715 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780478 7.093611 4.351201 5.340939 43 H 7.572336 8.327944 2.219235 8.914225 9.580807 44 H 5.757950 4.867453 7.953631 6.318822 5.497746 45 H 9.245025 9.539579 2.743360 10.613050 10.879466 46 H 7.351385 6.614973 2.666938 8.605731 7.973197 47 H 11.249339 11.172314 4.654271 12.615567 12.549184 48 H 9.774621 8.825217 4.627522 11.001992 10.151090 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816099 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943987 0.000000 26 C 8.863081 3.026008 11.097044 1.402629 9.064749 27 C 7.977566 3.773729 9.755364 1.402182 7.751287 28 C 9.901550 4.408749 12.200891 2.424060 9.890180 29 C 9.114520 4.955437 10.989116 2.424701 8.696911 30 C 10.019976 5.215675 12.157196 2.801043 9.726768 31 C 11.246978 6.620588 13.427233 4.229613 10.804070 32 H 4.930570 4.211799 4.837610 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646955 3.869982 34 H 2.644977 4.592451 5.110264 6.042226 4.134003 35 H 6.390869 4.862537 5.727409 4.886716 6.512241 36 H 6.128958 5.779472 4.315677 6.388858 6.559180 37 H 6.991043 4.636390 5.931113 5.351707 7.578699 38 H 3.677386 5.656738 5.119683 5.614994 3.141403 39 H 4.677421 7.270705 3.372761 7.413555 4.267016 40 H 5.003099 8.507870 2.161972 9.978244 6.284228 41 H 5.755403 9.427339 2.144303 9.832590 5.512392 42 H 1.081213 6.934026 5.131897 8.204522 3.148262 43 H 7.602784 1.080661 9.815390 2.947048 8.461788 44 H 3.134150 8.477143 6.176378 8.508764 1.081417 45 H 9.016690 2.729470 11.340680 2.164275 9.445121 46 H 7.369781 4.037322 8.850006 2.145964 7.036985 47 H 10.756298 5.069346 13.191311 3.407429 10.805233 48 H 9.440272 5.897361 11.142502 3.408302 8.796322 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516131 8.388234 33 H 5.724768 4.959230 6.827007 6.196974 7.035143 34 H 7.067298 6.504686 8.287845 7.812290 8.621899 35 H 6.224120 4.673034 7.163228 5.859153 7.011346 36 H 7.682951 6.353545 8.740549 7.592828 8.705898 37 H 6.511185 5.540314 7.606903 6.790558 7.733311 38 H 6.937320 5.272630 7.792687 6.348970 7.540686 39 H 8.799837 7.016076 9.685939 8.091628 9.375337 40 H 11.144925 10.237292 12.381631 11.568077 12.580704 41 H 11.211657 9.485821 12.145385 10.565199 11.855806 42 H 9.183150 8.526870 10.302047 9.719790 10.551044 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628711 8.166177 10.342565 8.990584 10.053505 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352657 3.259401 0.000000 34 H 9.983726 2.602145 1.779798 0.000000 35 H 8.252687 3.058808 4.254772 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524660 1.776397 37 H 9.041612 2.475765 4.854600 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309880 4.524474 4.584989 3.530556 40 H 13.938091 4.492687 6.144220 4.648777 6.444188 41 H 13.000186 5.796713 6.597035 6.121140 5.549536 42 H 11.824337 4.890379 3.588090 2.544640 6.823653 43 H 6.630901 5.145046 4.654730 5.372549 5.919678 44 H 11.034037 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837135 5.914392 7.076240 6.693323 46 H 4.596625 5.569433 4.485372 6.007381 3.808858 47 H 2.673788 8.950448 7.708675 9.122343 8.184988 48 H 2.674431 8.045502 6.697112 8.343818 6.072767 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942846 6.142394 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639836 43 H 6.815960 5.598576 6.650142 8.331178 9.347679 44 H 7.242557 8.325090 3.665313 4.650119 7.100205 45 H 7.997214 6.729790 7.455353 9.302935 11.181118 46 H 5.517905 4.921064 4.374387 6.001126 9.482332 47 H 9.728421 8.524061 8.818590 10.742203 13.283608 48 H 7.835710 7.199018 6.444900 8.069132 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775711 4.165362 9.283988 0.000000 45 H 11.649131 9.214130 2.256011 10.091622 0.000000 46 H 8.468144 7.982780 4.790292 7.426845 4.295988 47 H 13.195834 11.109504 4.703401 11.264641 2.453586 48 H 10.510193 10.134624 6.341528 8.971553 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335712118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 760. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000617 -0.000002730 -0.000001869 2 9 0.000000424 -0.000002010 -0.000000273 3 9 -0.000000238 0.000001275 0.000000399 4 8 -0.000000279 0.000001282 0.000000568 5 7 0.000000102 -0.000000890 0.000002726 6 7 0.000000126 -0.000000226 -0.000001338 7 7 -0.000000168 0.000000355 0.000003392 8 7 0.000000047 -0.000000919 0.000004794 9 7 -0.000000359 0.000002059 -0.000000727 10 6 -0.000000013 0.000000067 0.000000223 11 6 0.000000091 -0.000000313 -0.000001409 12 6 0.000000206 -0.000001194 0.000001245 13 6 -0.000000047 0.000000377 0.000000286 14 6 -0.000000112 0.000000958 -0.000002416 15 6 0.000000171 -0.000000947 -0.000001485 16 6 0.000000083 -0.000000643 -0.000000130 17 6 -0.000000363 0.000001752 0.000000560 18 6 0.000000318 -0.000001047 -0.000001466 19 6 0.000000048 -0.000000388 -0.000000026 20 6 -0.000000456 0.000002060 0.000000623 21 6 0.000000179 -0.000001581 0.000003564 22 6 0.000000528 -0.000002466 -0.000001838 23 6 -0.000000204 0.000000967 0.000000419 24 6 0.000000093 -0.000000417 -0.000001370 25 6 -0.000000222 0.000000266 0.000004653 26 6 0.000000266 -0.000001184 -0.000001652 27 6 -0.000000157 0.000001010 -0.000000856 28 6 0.000000180 -0.000000546 -0.000001499 29 6 -0.000000295 0.000001661 -0.000000725 30 6 -0.000000134 0.000000866 -0.000000994 31 6 -0.000000331 0.000001515 -0.000000827 32 1 0.000000293 -0.000001179 -0.000001730 33 1 0.000000201 -0.000001279 0.000001270 34 1 0.000000403 -0.000002151 0.000000903 35 1 -0.000000283 0.000001783 -0.000002124 36 1 -0.000000196 0.000001369 -0.000002390 37 1 -0.000000003 0.000000608 -0.000003541 38 1 -0.000000317 0.000001352 0.000001635 39 1 -0.000000524 0.000002582 0.000000751 40 1 0.000000264 -0.000001230 -0.000000195 41 1 -0.000000643 0.000003137 0.000000859 42 1 0.000000405 -0.000002599 0.000003257 43 1 0.000000718 -0.000003338 -0.000001989 44 1 -0.000000386 0.000001065 0.000005473 45 1 0.000000518 -0.000002295 -0.000001948 46 1 -0.000000294 0.000001612 -0.000000702 47 1 0.000000272 -0.000001162 -0.000001679 48 1 -0.000000529 0.000002759 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000012 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= -7.37D-11 DEPred=-2.90D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.56445414D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.548881D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704260 2.570932 2 9 0 -3.564824 -1.109978 1.739314 3 9 0 -6.999546 -1.094739 -1.432823 4 8 0 -0.861945 0.278063 -1.256847 5 7 0 -2.124841 2.034352 0.723229 6 7 0 1.547884 -1.024377 0.235687 7 7 0 -1.821426 2.733848 -0.390129 8 7 0 -3.503570 3.733392 0.726703 9 7 0 8.642975 0.946344 -1.673452 10 6 0 -1.552120 -0.212992 -0.137297 11 6 0 -0.886019 -1.565473 0.263604 12 6 0 -1.425662 0.802120 1.021572 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803082 -2.517109 -0.931017 15 6 0 0.477279 -1.386069 0.874186 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505735 -0.250993 -1.770248 18 6 0 2.648437 -0.970081 1.060244 19 6 0 -5.297760 -1.109812 0.177557 20 6 0 -4.837580 -0.460835 -2.112658 21 6 0 -3.129654 2.640728 1.372345 22 6 0 2.400717 -1.306927 2.367883 23 6 0 -5.712827 -0.887151 -1.126580 24 6 0 3.943319 -0.567490 0.493732 25 6 0 -2.678057 3.740844 -0.344528 26 6 0 5.121898 -0.592285 1.253800 27 6 0 4.010129 -0.145463 -0.841762 28 6 0 6.330843 -0.203760 0.702290 29 6 0 5.214303 0.244708 -1.404717 30 6 0 6.383950 0.218545 -0.633792 31 6 0 7.629340 0.619714 -1.207272 32 1 0 -1.530001 -2.010448 1.028567 33 1 0 -0.367226 1.031191 1.170266 34 1 0 -1.840329 0.404100 1.947704 35 1 0 -0.145411 -2.104234 -1.697313 36 1 0 -1.793417 -2.677842 -1.364694 37 1 0 -0.405311 -3.484079 -0.612439 38 1 0 -1.056706 1.232903 -1.319137 39 1 0 -2.797714 0.074423 -2.524080 40 1 0 -5.986096 -1.444436 0.944382 41 1 0 -5.195993 -0.299738 -3.123043 42 1 0 -3.543999 2.261828 2.296345 43 1 0 3.083542 -1.339273 3.204862 44 1 0 -2.698155 4.503504 -1.110954 45 1 0 5.101945 -0.923803 2.286694 46 1 0 3.099301 -0.127464 -1.429591 47 1 0 7.236929 -0.227541 1.298185 48 1 0 5.255654 0.571158 -2.438465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064531 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119501 4.804417 7 N 5.922089 4.727468 6.523665 2.775370 1.349415 8 N 7.145107 4.948471 6.340051 4.780371 2.188069 9 N 9.346511 12.841564 15.776957 9.537487 11.084841 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377390 2.814714 5.019897 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251825 9.965666 4.387432 5.650166 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793657 6.066197 4.199683 1.341154 22 C 1.711045 6.001797 10.141762 5.127946 5.860862 23 C 7.489519 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123664 5.183633 6.606422 25 C 7.063494 5.353431 6.575904 4.015151 2.087647 26 C 4.700493 8.715668 12.425772 6.547308 7.726316 27 C 4.971125 8.060530 11.066319 4.908032 6.696166 28 C 6.074674 9.991040 13.529664 7.470380 8.746895 29 C 6.288425 9.423013 12.287108 6.078139 7.848185 30 C 6.761766 10.313811 13.471493 7.272877 8.805577 31 C 8.186358 11.703996 14.730734 8.498301 10.043510 32 H 2.768741 2.335918 6.067363 3.302529 4.099692 33 H 3.269594 3.890122 7.435275 2.588982 2.072530 34 H 3.396702 2.304288 6.347598 3.352949 2.058642 35 H 4.379229 4.948872 6.933123 2.526415 5.187008 36 H 4.785423 3.902684 5.441932 3.101071 5.164691 37 H 3.825410 4.598871 7.061579 3.844150 5.932442 38 H 5.198047 4.597158 6.383431 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933473 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850986 3.417571 6.092130 4.873798 2.130833 43 H 2.446577 6.811840 11.101197 6.171668 6.683345 44 H 7.998415 6.355023 7.067241 4.609479 3.128838 45 H 4.431602 8.686033 12.661363 7.040536 7.963764 46 H 4.900506 7.444316 10.145065 3.985695 6.049771 47 H 6.774614 10.846711 14.521971 8.507384 9.648288 48 H 7.112146 9.903579 12.408725 6.237560 8.161431 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956627 2.253000 0.000000 9 N 7.607158 10.693258 12.691215 0.000000 10 C 3.226064 2.969901 4.486491 10.375152 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577106 2.425098 3.605136 10.424078 1.545775 13 C 4.665947 3.410364 4.382622 11.816239 1.533407 14 C 3.019353 5.376070 7.007812 10.088345 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516728 4.293476 4.650956 12.916642 2.574844 17 C 5.491900 3.694712 4.702137 12.207953 2.546485 18 C 1.376248 5.983506 7.751200 6.861505 4.433054 19 C 6.846425 5.213529 5.193968 14.212604 3.864356 20 C 6.826893 4.719141 5.237661 13.560915 3.841579 21 C 6.050153 2.196917 1.323096 12.277728 3.593237 22 C 2.313746 6.462274 7.934664 7.770161 4.805990 23 C 7.388676 5.366283 5.446549 14.482742 4.329510 24 C 2.452232 6.701666 8.602792 5.392137 5.542897 25 C 6.395511 1.322852 1.352428 11.736313 4.116248 26 C 3.741234 7.872446 9.663748 4.830544 6.827996 27 C 2.827725 6.519313 8.600074 4.831874 5.607088 28 C 4.875226 8.733980 10.593274 3.508965 7.927553 29 C 4.212378 7.531713 9.628873 3.510028 6.899298 30 C 5.068370 8.585704 10.581501 2.591095 7.963287 31 C 6.462915 9.718759 11.720791 1.162525 9.281027 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960818 2.729207 4.163567 9.448685 2.159093 34 H 4.056049 3.300537 3.916810 11.104344 2.193421 35 H 2.787441 5.284391 7.157581 9.302812 2.826531 36 H 4.057026 5.498813 6.957189 11.052073 2.764093 37 H 3.253372 6.381020 7.967710 10.130443 3.498706 38 H 3.781095 1.923717 4.052783 9.710379 1.932044 39 H 5.263829 3.546748 4.945086 11.505354 2.707553 40 H 7.578889 6.048425 5.746322 15.052528 4.727222 41 H 7.568755 5.297090 5.826746 13.970364 4.711690 42 H 6.400994 3.226019 2.151955 12.884569 4.001866 43 H 3.357589 7.319356 8.675440 7.741401 5.824765 44 H 7.099279 2.102362 2.149127 11.899202 4.950428 45 H 4.104643 8.275074 9.908478 5.631971 7.117412 46 H 2.446323 5.786289 7.946931 5.651977 4.828359 47 H 5.842009 9.678534 11.461845 3.490787 8.905514 48 H 4.841939 7.678410 9.835753 3.492842 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485912 17 C 3.567537 3.637308 1.396233 3.625455 4.913840 18 C 3.671717 4.443026 5.903105 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166443 21 C 4.894418 2.531226 3.605668 6.109148 5.428924 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566005 7.039517 5.325340 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166251 6.698421 8.332614 6.601800 4.727229 27 C 5.216371 5.823895 7.054953 5.366532 4.118811 28 C 7.357296 7.827970 9.436259 7.675426 5.974246 29 C 6.578296 7.091314 8.324555 6.637842 5.503838 30 C 7.539263 8.004426 9.437793 7.695816 6.303773 31 C 8.913465 9.327063 10.736869 9.001207 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830886 4.230411 3.119046 35 H 2.164246 4.180703 3.539685 1.090966 2.741553 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778565 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146736 5.084341 3.426255 5.615281 6.464020 41 H 5.625597 5.710282 3.426299 5.386964 7.024527 42 H 5.083810 2.871087 3.914096 6.384883 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352979 6.869425 8.599125 6.910979 4.857613 46 H 4.562626 5.229495 6.210430 4.602996 3.710320 47 H 8.297150 8.727955 10.419705 8.651777 6.871305 48 H 7.041769 7.527629 8.575409 6.965492 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736467 4.287117 6.820681 4.493857 4.968093 22 C 6.653922 7.288710 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791931 1.469603 9.262377 9.160177 25 C 4.871494 4.318853 7.248292 5.537534 5.044198 26 C 9.122914 9.148628 2.509622 10.487870 10.513873 27 C 8.113218 7.573733 2.480287 9.413064 8.944081 28 C 10.318479 10.142679 3.778292 11.675645 11.520577 29 C 9.433829 8.741762 3.759709 10.716426 10.101452 30 C 10.463313 9.965835 4.270439 11.784956 11.338931 31 C 11.808583 11.183245 5.698989 13.115599 12.546371 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620970 5.466217 5.743501 34 H 2.891719 4.126244 4.777549 4.168835 5.120368 35 H 4.553595 3.838177 4.086075 5.572317 4.988960 36 H 3.356478 2.997683 5.341052 4.137351 3.839466 37 H 4.534305 4.626661 4.294582 5.495206 5.570967 38 H 4.016373 2.898826 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665854 4.780472 7.093620 4.351195 5.340932 43 H 7.572338 8.327943 2.219235 8.914227 9.580806 44 H 5.757951 4.867453 7.953633 6.318823 5.497746 45 H 9.245031 9.539581 2.743360 10.613055 10.879467 46 H 7.351384 6.614968 2.666938 8.605729 7.973193 47 H 11.249345 11.172316 4.654271 12.615571 12.549185 48 H 9.774620 8.825213 4.627522 11.001990 10.151086 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036203 8.844042 0.000000 24 C 7.816110 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589255 7.943995 0.000000 26 C 8.863100 3.026008 11.097046 1.402628 9.064765 27 C 7.977570 3.773728 9.755362 1.402182 7.751288 28 C 9.901570 4.408750 12.200893 2.424060 9.890198 29 C 9.114527 4.955436 10.989115 2.424701 8.696915 30 C 10.019991 5.215675 12.157196 2.801043 9.726780 31 C 11.246994 6.620588 13.427233 4.229613 10.804084 32 H 4.930569 4.211799 4.837612 5.685543 6.023354 33 H 3.203506 3.816096 6.126254 4.646965 3.869982 34 H 2.644977 4.592454 5.110264 6.042235 4.134003 35 H 6.390866 4.862539 5.727403 4.886714 6.512240 36 H 6.128955 5.779472 4.315674 6.388856 6.559181 37 H 6.991042 4.636390 5.931113 5.351700 7.578698 38 H 3.677384 5.656733 5.119685 5.614995 3.141402 39 H 4.677417 7.270702 3.372761 7.413553 4.267014 40 H 5.003096 8.507873 2.161972 9.978246 6.284229 41 H 5.755398 9.427338 2.144303 9.832588 5.512391 42 H 1.081213 6.934030 5.131891 8.204534 3.148262 43 H 7.602784 1.080661 9.815391 2.947047 8.461784 44 H 3.134150 8.477140 6.176379 8.508771 1.081417 45 H 9.016714 2.729470 11.340682 2.164275 9.445141 46 H 7.369777 4.037321 8.850002 2.145964 7.036976 47 H 10.756324 5.069346 13.191313 3.407429 10.805255 48 H 9.440275 5.897360 11.142499 3.408302 8.796321 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805121 6.137535 8.072388 7.516131 8.388234 33 H 5.724783 4.959235 6.827023 6.196980 7.035155 34 H 7.067311 6.504690 8.287859 7.812296 8.621909 35 H 6.224115 4.673035 7.163223 5.859153 7.011343 36 H 7.682945 6.353546 8.740544 7.592828 8.705895 37 H 6.511173 5.540312 7.606891 6.790554 7.733302 38 H 6.937324 5.272627 7.792692 6.348970 7.540689 39 H 8.799837 7.016072 9.685938 8.091625 9.375335 40 H 11.144929 10.237292 12.381635 11.568077 12.580707 41 H 11.211656 9.485817 12.145384 10.565195 11.855804 42 H 9.183171 8.526876 10.302070 9.719799 10.551061 43 H 2.918824 4.319596 4.254083 5.319526 5.296674 44 H 9.628726 8.166176 10.342581 8.990586 10.053516 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352669 3.259400 0.000000 34 H 9.983737 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254774 4.738210 0.000000 36 H 9.984339 2.498499 4.713488 4.524660 1.776397 37 H 9.041602 2.475766 4.854601 4.871503 1.774394 38 H 8.708382 4.031755 2.590984 3.460235 3.479937 39 H 10.524010 4.309882 4.524474 4.584989 3.530553 40 H 13.938093 4.492688 6.144220 4.648777 6.444183 41 H 13.000183 5.796715 6.597035 6.121140 5.549531 42 H 11.824355 4.890378 3.588092 2.544641 6.823650 43 H 6.630901 5.145047 4.654727 5.372550 5.919680 44 H 11.034050 6.955121 4.763838 5.186170 7.107919 45 H 4.580172 6.837133 5.914410 7.076256 6.693316 46 H 4.596625 5.569435 4.485370 6.007380 3.808865 47 H 2.673788 8.950447 7.708693 9.122360 8.184981 48 H 2.674430 8.045503 6.697116 8.343822 6.072770 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813903 0.000000 39 H 3.150833 4.694774 2.413518 0.000000 40 H 4.942841 6.142393 6.049012 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500100 4.298667 42 H 6.392814 7.164344 4.507440 5.345856 4.639831 43 H 6.815961 5.598578 6.650136 8.331175 9.347682 44 H 7.242559 8.325090 3.665313 4.650117 7.100207 45 H 7.997206 6.729774 7.455359 9.302936 11.181123 46 H 5.517910 4.921068 4.374379 6.001121 9.482331 47 H 9.728414 8.524046 8.818597 10.742204 13.283614 48 H 7.835713 7.199017 6.444897 8.069127 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217754 0.000000 43 H 10.472522 7.597212 0.000000 44 H 5.775710 4.165362 9.283982 0.000000 45 H 11.649131 9.214157 2.256014 10.091642 0.000000 46 H 8.468138 7.982778 4.790290 7.426835 4.295988 47 H 13.195833 11.109531 4.703402 11.264662 2.453587 48 H 10.510188 10.134628 6.341526 8.971550 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334968224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3642 226. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000580 -0.000002801 -0.000001943 2 9 0.000000411 -0.000001995 -0.000000364 3 9 -0.000000237 0.000001269 0.000000416 4 8 -0.000000239 0.000001276 0.000000538 5 7 0.000000084 -0.000000912 0.000002737 6 7 0.000000103 -0.000000214 -0.000001366 7 7 -0.000000108 0.000000306 0.000003294 8 7 0.000000019 -0.000000945 0.000004794 9 7 -0.000000343 0.000002086 -0.000000736 10 6 0.000000008 0.000000052 0.000000190 11 6 0.000000088 -0.000000328 -0.000001352 12 6 0.000000176 -0.000001149 0.000001270 13 6 -0.000000100 0.000000398 0.000000172 14 6 -0.000000088 0.000000901 -0.000002456 15 6 0.000000254 -0.000000911 -0.000001403 16 6 0.000000071 -0.000000681 0.000000053 17 6 -0.000000369 0.000001738 0.000000563 18 6 0.000000133 -0.000001094 -0.000001543 19 6 0.000000172 -0.000000391 0.000000120 20 6 -0.000000427 0.000002068 0.000000636 21 6 0.000000189 -0.000001504 0.000003573 22 6 0.000000570 -0.000002448 -0.000001739 23 6 -0.000000261 0.000001011 0.000000224 24 6 0.000000157 -0.000000405 -0.000001323 25 6 -0.000000268 0.000000266 0.000004781 26 6 0.000000373 -0.000001182 -0.000001568 27 6 -0.000000156 0.000001042 -0.000001038 28 6 0.000000167 -0.000000528 -0.000001494 29 6 -0.000000217 0.000001642 -0.000000699 30 6 -0.000000075 0.000000914 -0.000001088 31 6 -0.000000485 0.000001437 -0.000000745 32 1 0.000000291 -0.000001152 -0.000001734 33 1 0.000000212 -0.000001288 0.000001267 34 1 0.000000391 -0.000002165 0.000000908 35 1 -0.000000284 0.000001790 -0.000002117 36 1 -0.000000188 0.000001386 -0.000002379 37 1 -0.000000026 0.000000631 -0.000003530 38 1 -0.000000336 0.000001376 0.000001617 39 1 -0.000000525 0.000002568 0.000000774 40 1 0.000000225 -0.000001237 -0.000000190 41 1 -0.000000650 0.000003131 0.000000864 42 1 0.000000421 -0.000002578 0.000003245 43 1 0.000000737 -0.000003338 -0.000001976 44 1 -0.000000369 0.000001050 0.000005461 45 1 0.000000502 -0.000002274 -0.000001968 46 1 -0.000000294 0.000001588 -0.000000684 47 1 0.000000259 -0.000001147 -0.000001666 48 1 -0.000000549 0.000002741 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005461 RMS 0.000001490 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 0.000000031 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 Trust test= 0.00D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.68647667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 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 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.315747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704318 2.570911 2 9 0 -3.564815 -1.109969 1.739317 3 9 0 -6.999559 -1.094711 -1.432795 4 8 0 -0.861948 0.278050 -1.256864 5 7 0 -2.124818 2.034346 0.723225 6 7 0 1.547879 -1.024383 0.235680 7 7 0 -1.821413 2.733838 -0.390138 8 7 0 -3.503533 3.733399 0.726716 9 7 0 8.642962 0.946393 -1.673427 10 6 0 -1.552118 -0.213000 -0.137309 11 6 0 -0.886024 -1.565486 0.263589 12 6 0 -1.425645 0.802110 1.021560 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803091 -2.517119 -0.931035 15 6 0 0.477275 -1.386091 0.874173 16 6 0 -3.962271 -0.887619 0.467565 17 6 0 -3.505744 -0.250992 -1.770246 18 6 0 2.648432 -0.970099 1.060238 19 6 0 -5.297763 -1.109793 0.177573 20 6 0 -4.837594 -0.460824 -2.112647 21 6 0 -3.129616 2.640733 1.372355 22 6 0 2.400713 -1.306974 2.367870 23 6 0 -5.712837 -0.887131 -1.126562 24 6 0 3.943312 -0.567492 0.493734 25 6 0 -2.678036 3.740842 -0.344526 26 6 0 5.121880 -0.592225 1.253822 27 6 0 4.010133 -0.145510 -0.841774 28 6 0 6.330823 -0.203688 0.702318 29 6 0 5.214306 0.244672 -1.404724 30 6 0 6.383941 0.218569 -0.633779 31 6 0 7.629329 0.619752 -1.207252 32 1 0 -1.530008 -2.010459 1.028551 33 1 0 -0.367207 1.031173 1.170246 34 1 0 -1.840307 0.404092 1.947695 35 1 0 -0.145410 -2.104250 -1.697325 36 1 0 -1.793426 -2.677838 -1.364717 37 1 0 -0.405335 -3.484095 -0.612456 38 1 0 -1.056708 1.232891 -1.319155 39 1 0 -2.797726 0.074418 -2.524084 40 1 0 -5.986097 -1.444409 0.944402 41 1 0 -5.196013 -0.299727 -3.123030 42 1 0 -3.543950 2.261839 2.296362 43 1 0 3.083539 -1.339342 3.204847 44 1 0 -2.698138 4.503500 -1.110953 45 1 0 5.101918 -0.923700 2.286730 46 1 0 3.099314 -0.127556 -1.429618 47 1 0 7.236899 -0.227420 1.298229 48 1 0 5.255665 0.571086 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601782 4.267222 6.291716 0.000000 5 N 5.064551 3.604546 6.180819 2.932604 0.000000 6 N 2.560083 5.329905 8.709045 3.119501 4.804397 7 N 5.922114 4.727461 6.523658 2.775370 1.349415 8 N 7.145125 4.948467 6.340057 4.780376 2.188069 9 N 9.346511 12.841544 15.776960 9.537480 11.084794 10 C 3.853965 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662132 2.957578 6.378895 2.404914 1.447844 13 C 5.010138 2.369816 4.135045 2.417317 2.906058 14 C 3.915721 4.091206 6.377400 2.814712 5.019898 15 C 1.747557 4.142850 7.830073 3.017317 4.300356 16 C 5.223597 1.350839 3.588784 3.734226 3.461138 17 C 6.249767 3.613637 3.610052 2.744650 3.653372 18 C 2.535651 6.251811 9.965664 4.387437 5.650149 19 C 6.530188 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650505 21 C 5.946319 3.793656 6.066207 4.199688 1.341154 22 C 1.711045 6.001784 10.141757 5.127958 5.860863 23 C 7.489514 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630055 11.123665 5.183634 6.606394 25 C 7.063517 5.353424 6.575901 4.015154 2.087647 26 C 4.700494 8.715643 12.425767 6.547299 7.726257 27 C 4.971127 8.060524 11.066327 4.908042 6.696164 28 C 6.074675 9.991014 13.529661 7.470370 8.746834 29 C 6.288426 9.423004 12.287117 6.078145 7.848174 30 C 6.761767 10.313793 13.471496 7.272873 8.805537 31 C 8.186358 11.703976 14.730737 8.498295 10.043466 32 H 2.768737 2.335917 6.067356 3.302529 4.099692 33 H 3.269620 3.890120 7.435275 2.588982 2.072531 34 H 3.396713 2.304285 6.347598 3.352949 2.058642 35 H 4.379216 4.948882 6.933145 2.526418 5.187012 36 H 4.785416 3.902700 5.441944 3.101058 5.164689 37 H 3.825393 4.598873 7.061580 3.844151 5.932442 38 H 5.198071 4.597156 6.383426 0.976490 2.440185 39 H 6.457650 4.490856 4.495907 2.322616 3.852160 40 H 6.933464 2.570281 2.607770 5.836894 5.201935 41 H 8.350781 5.192275 2.596473 4.754000 5.447367 42 H 5.850994 3.417575 6.092148 4.873804 2.130833 43 H 2.446577 6.811828 11.101191 6.171684 6.683353 44 H 7.998439 6.355015 7.067233 4.609480 3.128838 45 H 4.431603 8.686001 12.661354 7.040523 7.963687 46 H 4.900507 7.444320 10.145079 3.985719 6.049802 47 H 6.774614 10.846680 14.521964 8.507369 9.648210 48 H 7.112148 9.903577 12.408739 6.237571 8.161437 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956606 2.253001 0.000000 9 N 7.607157 10.693219 12.691156 0.000000 10 C 3.226057 2.969899 4.486494 10.375138 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577084 2.425098 3.605136 10.424041 1.545775 13 C 4.665944 3.410359 4.382627 11.816232 1.533408 14 C 3.019362 5.376068 7.007817 10.088359 2.549511 15 C 1.297960 4.884288 6.486737 8.866182 2.552973 16 C 5.516723 4.293469 4.650957 12.916631 2.574844 17 C 5.491902 3.694709 4.702148 12.207955 2.546485 18 C 1.376248 5.983499 7.751181 6.861505 4.433050 19 C 6.846421 5.213521 5.193970 14.212596 3.864356 20 C 6.826896 4.719137 5.237672 13.560920 3.841580 21 C 6.050129 2.196917 1.323096 12.277669 3.593241 22 C 2.313746 6.462285 7.934663 7.770162 4.805993 23 C 7.388676 5.366276 5.446555 14.482743 4.329510 24 C 2.452232 6.701647 8.602758 5.392137 5.542890 25 C 6.395496 1.322853 1.352428 11.736264 4.116248 26 C 3.741237 7.872396 9.663675 4.830544 6.827979 27 C 2.827723 6.519321 8.600074 4.831874 5.607090 28 C 4.875228 8.733927 10.593197 3.508965 7.927535 29 C 4.212376 7.531711 9.628861 3.510028 6.899296 30 C 5.068370 8.585673 10.581452 2.591095 7.963275 31 C 6.462914 9.718723 11.720736 1.162525 9.281014 32 H 3.327819 4.960438 6.080938 10.933113 2.142562 33 H 2.960790 2.729210 4.163567 9.448640 2.159093 34 H 4.056025 3.300536 3.916810 11.104303 2.193421 35 H 2.787445 5.284394 7.157591 9.302821 2.826535 36 H 4.057032 5.498803 6.957192 11.052083 2.764089 37 H 3.253393 6.381019 7.967712 10.130477 3.498705 38 H 3.781094 1.923718 4.052787 9.710365 1.932044 39 H 5.263833 3.546749 4.945099 11.505359 2.707553 40 H 7.578885 6.048416 5.746321 15.052519 4.727223 41 H 7.568761 5.297087 5.826760 13.970375 4.711691 42 H 6.400968 3.226019 2.151955 12.884504 4.001872 43 H 3.357589 7.319376 8.675445 7.741403 5.824771 44 H 7.099265 2.102361 2.149127 11.899156 4.950427 45 H 4.104649 8.275007 9.908381 5.631970 7.117391 46 H 2.446317 5.786333 7.946971 5.651977 4.828372 47 H 5.842012 9.678464 11.461745 3.490786 8.905492 48 H 4.841936 7.678428 9.835765 3.492842 7.228838 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819918 4.485908 17 C 3.567536 3.637309 1.396232 3.625458 4.913842 18 C 3.671717 4.443008 5.903102 4.274511 2.218466 19 C 4.436045 4.400111 2.450217 4.838559 5.823457 20 C 4.741485 4.802047 2.440923 4.679933 6.166445 21 C 4.894420 2.531226 3.605676 6.109154 5.428919 22 C 3.911198 4.571849 6.186973 4.755164 2.436597 23 C 5.068610 5.084091 2.796205 5.176939 6.524522 24 C 4.936744 5.565979 7.039513 5.325351 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166255 6.698373 8.332602 6.601826 4.727231 27 C 5.216369 5.823889 7.054958 5.366528 4.118810 28 C 7.357299 7.827921 9.436247 7.675451 5.974248 29 C 6.578294 7.091301 8.324558 6.637842 5.503837 30 C 7.539264 8.004393 9.437787 7.695829 6.303773 31 C 8.913465 9.327026 10.736862 9.001220 7.714118 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761540 1.089995 2.830886 4.230411 3.119036 35 H 2.164246 4.180702 3.539699 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718582 38 H 3.219491 2.408451 2.729441 3.778563 3.744710 39 H 3.756994 3.870883 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625597 5.710284 3.426300 5.386969 7.024529 42 H 5.083813 2.871087 3.914109 6.384891 5.612510 43 H 4.945661 5.448422 7.188407 5.796427 3.496690 44 H 6.481181 4.457257 5.009812 7.274110 6.979345 45 H 6.352987 6.869364 8.599108 6.911016 4.857618 46 H 4.562620 5.229514 6.210444 4.602973 3.710317 47 H 8.297154 8.727895 10.419688 8.651808 6.871307 48 H 7.041766 7.527628 8.575417 6.965482 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811948 0.000000 19 C 1.384555 2.782601 7.996287 0.000000 20 C 2.757868 1.391076 8.146603 2.424464 0.000000 21 C 3.736472 4.287130 6.820657 4.493863 4.968107 22 C 6.653915 7.288714 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912106 7.791933 1.469604 9.262371 9.160181 25 C 4.871489 4.318856 7.248281 5.537528 5.044199 26 C 9.122898 9.148625 2.509623 10.487857 10.513872 27 C 8.113219 7.573744 2.480287 9.413067 8.944094 28 C 10.318462 10.142676 3.778293 11.675632 11.520577 29 C 9.433828 8.741771 3.759709 10.716428 10.101464 30 C 10.463303 9.965838 4.270439 11.784949 11.338936 31 C 11.808572 11.183247 5.698989 13.115592 12.546376 32 H 2.737038 3.851301 4.306125 3.966275 4.817532 33 H 4.135216 4.487857 3.620948 5.466216 5.743502 34 H 2.891718 4.126246 4.777526 4.168834 5.120370 35 H 4.553611 3.838193 4.086075 5.572335 4.988981 36 H 3.356491 2.997678 5.341056 4.137367 3.839467 37 H 4.534306 4.626659 4.294598 5.495208 5.570966 38 H 4.016370 2.898822 4.923691 5.070987 4.218222 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152501 3.865968 8.648321 1.083420 3.410579 41 H 3.841888 2.165504 8.915405 3.400080 1.084108 42 H 3.665866 4.780489 7.093590 4.351209 5.340952 43 H 7.572332 8.327948 2.219236 8.914219 9.580808 44 H 5.757944 4.867452 7.953626 6.318814 5.497743 45 H 9.245009 9.539573 2.743362 10.613036 10.879462 46 H 7.351393 6.614987 2.666938 8.605739 7.973211 47 H 11.249323 11.172309 4.654272 12.615553 12.549181 48 H 9.774624 8.825228 4.627522 11.001997 10.151103 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036213 8.844039 0.000000 24 C 7.816073 2.537485 9.796364 0.000000 25 C 2.088503 7.657103 5.589252 7.943971 0.000000 26 C 8.863027 3.026007 11.097040 1.402629 9.064705 27 C 7.977564 3.773731 9.755370 1.402182 7.751296 28 C 9.901494 4.408749 12.200887 2.424060 9.890133 29 C 9.114511 4.955439 10.989122 2.424701 8.696912 30 C 10.019941 5.215676 12.157197 2.801043 9.726741 31 C 11.246939 6.620589 13.427234 4.229612 10.804039 32 H 4.930571 4.211797 4.837606 5.685545 6.023352 33 H 3.203504 3.816099 6.126254 4.646931 3.869984 34 H 2.644976 4.592444 5.110264 6.042204 4.134002 35 H 6.390875 4.862531 5.727424 4.886719 6.512247 36 H 6.128961 5.779471 4.315685 6.388863 6.559176 37 H 6.991045 4.636390 5.931113 5.351726 7.578699 38 H 3.677389 5.656751 5.119680 5.614993 3.141405 39 H 4.677431 7.270710 3.372761 7.413560 4.267021 40 H 5.003100 8.507863 2.161972 9.978239 6.284221 41 H 5.755413 9.427342 2.144303 9.832596 5.512394 42 H 1.081213 6.934015 5.131909 8.204491 3.148261 43 H 7.602783 1.080661 9.815387 2.947048 8.461800 44 H 3.134150 8.477152 6.176371 8.508751 1.081417 45 H 9.016619 2.729467 11.340672 2.164275 9.445059 46 H 7.369806 4.037324 8.850017 2.145964 7.037023 47 H 10.756228 5.069345 13.191304 3.407429 10.805169 48 H 9.440279 5.897363 11.142512 3.408302 8.796341 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805126 6.137533 8.072392 7.516130 8.388235 33 H 5.724725 4.959225 6.826964 6.196962 7.035113 34 H 7.067259 6.504679 8.287806 7.812278 8.621872 35 H 6.224134 4.673026 7.163241 5.859148 7.011351 36 H 7.682967 6.353538 8.740565 7.592824 8.705904 37 H 6.511222 5.540315 7.606939 6.790564 7.733333 38 H 6.937306 5.272642 7.792671 6.348977 7.540679 39 H 8.799837 7.016087 9.685939 8.091638 9.375342 40 H 11.144914 10.237293 12.381620 11.568077 12.580698 41 H 11.211659 9.485833 12.145388 10.565211 11.855814 42 H 9.183092 8.526863 10.301987 9.719776 10.551004 43 H 2.918820 4.319601 4.254082 5.319531 5.296676 44 H 9.628668 8.166189 10.342519 8.990588 10.053481 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352625 3.259403 0.000000 34 H 9.983697 2.602146 1.779799 0.000000 35 H 8.252692 3.058808 4.254766 4.738209 0.000000 36 H 9.984348 2.498503 4.713481 4.524662 1.776397 37 H 9.041635 2.475762 4.854599 4.871500 1.774394 38 H 8.708370 4.031755 2.590988 3.460238 3.479940 39 H 10.524016 4.309875 4.524475 4.584990 3.530566 40 H 13.938084 4.492685 6.144220 4.648776 6.444201 41 H 13.000194 5.796707 6.597036 6.121141 5.549552 42 H 11.824294 4.890382 3.588088 2.544640 6.823660 43 H 6.630903 5.145044 4.654738 5.372546 5.919670 44 H 11.034009 6.955118 4.763839 5.186169 7.107926 45 H 4.580171 6.837142 5.914338 7.076190 6.693344 46 H 4.596624 5.569429 4.485389 6.007391 3.808834 47 H 2.673787 8.950453 7.708622 9.122296 8.185006 48 H 2.674430 8.045499 6.697111 8.343816 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979778 4.813904 0.000000 39 H 3.150819 4.694770 2.413515 0.000000 40 H 4.942860 6.142396 6.049008 4.950044 0.000000 41 H 4.508290 6.276446 4.768304 2.500100 4.298667 42 H 6.392828 7.164348 4.507446 5.345873 4.639843 43 H 6.815957 5.598572 6.650159 8.331184 9.347670 44 H 7.242550 8.325090 3.665314 4.650121 7.100196 45 H 7.997240 6.729840 7.455332 9.302932 11.181103 46 H 5.517885 4.921044 4.374418 6.001143 9.482339 47 H 9.728443 8.524106 8.818567 10.742201 13.283594 48 H 7.835698 7.199013 6.444915 8.069146 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217776 0.000000 43 H 10.472526 7.597201 0.000000 44 H 5.775710 4.165362 9.284003 0.000000 45 H 11.649130 9.214054 2.256003 10.091562 0.000000 46 H 8.468160 7.982800 4.790296 7.426889 4.295989 47 H 13.195835 11.109428 4.703398 11.264578 2.453586 48 H 10.510209 10.134625 6.341532 8.971577 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338245566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3385 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000672 -0.000002537 -0.000001675 2 9 0.000000396 -0.000002021 -0.000000246 3 9 -0.000000375 0.000001269 0.000000331 4 8 -0.000000388 0.000001341 0.000000681 5 7 0.000000040 -0.000000727 0.000002709 6 7 -0.000000164 -0.000000197 -0.000001145 7 7 -0.000000406 0.000000452 0.000003599 8 7 0.000000201 -0.000000895 0.000004882 9 7 -0.000000483 0.000001985 -0.000000656 10 6 -0.000000097 0.000000104 0.000000207 11 6 0.000000230 -0.000000335 -0.000001513 12 6 0.000000255 -0.000001261 0.000001162 13 6 -0.000000020 0.000000336 0.000000511 14 6 -0.000000174 0.000001112 -0.000002299 15 6 0.000000304 -0.000001033 -0.000001870 16 6 0.000000401 -0.000000555 -0.000000246 17 6 -0.000000395 0.000001774 0.000000508 18 6 0.000000616 -0.000000979 -0.000001387 19 6 -0.000000312 -0.000000403 -0.000000292 20 6 -0.000000353 0.000002082 0.000000554 21 6 0.000000156 -0.000001803 0.000003567 22 6 0.000000428 -0.000002589 -0.000001959 23 6 -0.000000028 0.000000907 0.000000735 24 6 0.000000010 -0.000000453 -0.000001417 25 6 -0.000000038 0.000000246 0.000004229 26 6 0.000000151 -0.000001160 -0.000001719 27 6 -0.000000178 0.000000934 -0.000000594 28 6 0.000000133 -0.000000522 -0.000001639 29 6 -0.000000293 0.000001676 -0.000000760 30 6 -0.000000192 0.000000783 -0.000000837 31 6 0.000000001 0.000001685 -0.000001020 32 1 0.000000249 -0.000001249 -0.000001715 33 1 0.000000226 -0.000001256 0.000001282 34 1 0.000000408 -0.000002168 0.000000935 35 1 -0.000000293 0.000001757 -0.000002130 36 1 -0.000000229 0.000001325 -0.000002424 37 1 0.000000049 0.000000576 -0.000003576 38 1 -0.000000258 0.000001252 0.000001700 39 1 -0.000000571 0.000002586 0.000000727 40 1 0.000000330 -0.000001220 -0.000000161 41 1 -0.000000619 0.000003138 0.000000895 42 1 0.000000386 -0.000002655 0.000003281 43 1 0.000000699 -0.000003345 -0.000001983 44 1 -0.000000435 0.000001136 0.000005481 45 1 0.000000521 -0.000002309 -0.000001927 46 1 -0.000000333 0.000001630 -0.000000738 47 1 0.000000285 -0.000001177 -0.000001667 48 1 -0.000000513 0.000002762 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -3.00D-11 DEPred=-1.32D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.14293671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46059 0.53941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 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-0.00000 -0.00005 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 -0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 -0.00000 0.00000 0.01131 D103 0.00403 -0.00000 0.00000 -0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 -0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.392133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570924 2 9 0 -3.564821 -1.109978 1.739313 3 9 0 -6.999550 -1.094728 -1.432816 4 8 0 -0.861947 0.278062 -1.256851 5 7 0 -2.124835 2.034349 0.723231 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821423 2.733846 -0.390127 8 7 0 -3.503560 3.733393 0.726713 9 7 0 8.642972 0.946355 -1.673445 10 6 0 -1.552119 -0.212994 -0.137300 11 6 0 -0.886020 -1.565477 0.263597 12 6 0 -1.425658 0.802116 1.021570 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803085 -2.517110 -0.931026 15 6 0 0.477278 -1.386076 0.874180 16 6 0 -3.962272 -0.887626 0.467559 17 6 0 -3.505738 -0.250990 -1.770247 18 6 0 2.648436 -0.970086 1.060241 19 6 0 -5.297761 -1.109807 0.177561 20 6 0 -4.837585 -0.460828 -2.112655 21 6 0 -3.129643 2.640727 1.372352 22 6 0 2.400715 -1.306942 2.367878 23 6 0 -5.712830 -0.887144 -1.126575 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678051 3.740844 -0.344521 26 6 0 5.121890 -0.592251 1.253811 27 6 0 4.010133 -0.145494 -0.841771 28 6 0 6.330835 -0.203723 0.702302 29 6 0 5.214308 0.244679 -1.404724 30 6 0 6.383948 0.218551 -0.633789 31 6 0 7.629338 0.619723 -1.207267 32 1 0 -1.530002 -2.010453 1.028559 33 1 0 -0.367221 1.031184 1.170262 34 1 0 -1.840322 0.404095 1.947702 35 1 0 -0.145411 -2.104235 -1.697320 36 1 0 -1.793420 -2.677839 -1.364705 37 1 0 -0.405317 -3.484082 -0.612450 38 1 0 -1.056707 1.232902 -1.319140 39 1 0 -2.797718 0.074426 -2.524080 40 1 0 -5.986096 -1.444430 0.944386 41 1 0 -5.196000 -0.299729 -3.123039 42 1 0 -3.543985 2.261828 2.296354 43 1 0 3.083540 -1.339297 3.204856 44 1 0 -2.698150 4.503505 -1.110946 45 1 0 5.101932 -0.923741 2.286714 46 1 0 3.099310 -0.127520 -1.429608 47 1 0 7.236915 -0.227476 1.298207 48 1 0 5.255664 0.571106 -2.438480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119501 4.804412 7 N 5.922095 4.727466 6.523663 2.775370 1.349415 8 N 7.145110 4.948471 6.340053 4.780373 2.188069 9 N 9.346511 12.841559 15.776958 9.537486 11.084829 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377393 2.814713 5.019897 15 C 1.747558 4.142855 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946307 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127949 5.860861 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123664 5.183634 6.606414 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715658 12.425770 6.547303 7.726290 27 C 4.971126 8.060531 11.066323 4.908040 6.696176 28 C 6.074675 9.991030 13.529663 7.470375 8.746871 29 C 6.288425 9.423013 12.287112 6.078145 7.848192 30 C 6.761767 10.313807 13.471495 7.272877 8.805567 31 C 8.186358 11.703990 14.730736 8.498300 10.043499 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933130 2.526415 5.187009 36 H 4.785421 3.902688 5.441936 3.101068 5.164690 37 H 3.825406 4.598872 7.061580 3.844150 5.932442 38 H 5.198053 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417573 6.092135 4.873799 2.130833 43 H 2.446577 6.811836 11.101195 6.171673 6.683346 44 H 7.998421 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686019 12.661359 7.040528 7.963726 46 H 4.900507 7.444322 10.145072 3.985712 6.049801 47 H 6.774614 10.846699 14.521967 8.507376 9.648254 48 H 7.112147 9.903583 12.408732 6.237570 8.161449 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693250 12.691200 0.000000 10 C 3.226062 2.969901 4.486492 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424069 1.545775 13 C 4.665947 3.410363 4.382624 11.816238 1.533407 14 C 3.019356 5.376069 7.007814 10.088348 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293474 4.650957 12.916639 2.574844 17 C 5.491901 3.694711 4.702140 12.207955 2.546485 18 C 1.376248 5.983504 7.751194 6.861505 4.433052 19 C 6.846424 5.213527 5.193969 14.212602 3.864356 20 C 6.826894 4.719139 5.237664 13.560917 3.841579 21 C 6.050146 2.196917 1.323096 12.277713 3.593238 22 C 2.313746 6.462276 7.934662 7.770162 4.805990 23 C 7.388677 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701661 8.602782 5.392137 5.542896 25 C 6.395507 1.322852 1.352428 11.736302 4.116249 26 C 3.741236 7.872423 9.663716 4.830544 6.827988 27 C 2.827724 6.519327 8.600087 4.831874 5.607093 28 C 4.875227 8.733957 10.593243 3.508965 7.927546 29 C 4.212377 7.531724 9.628882 3.510028 6.899302 30 C 5.068370 8.585697 10.581488 2.591095 7.963284 31 C 6.462915 9.718750 11.720778 1.162525 9.281024 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960811 2.729207 4.163567 9.448674 2.159093 34 H 4.056042 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157583 9.302814 2.826532 36 H 4.057028 5.498810 6.957191 11.052075 2.764092 37 H 3.253377 6.381019 7.967711 10.130450 3.498705 38 H 3.781095 1.923717 4.052784 9.710376 1.932044 39 H 5.263831 3.546748 4.945089 11.505356 2.707553 40 H 7.578888 6.048422 5.746322 15.052525 4.727222 41 H 7.568757 5.297089 5.826750 13.970368 4.711690 42 H 6.400987 3.226019 2.151955 12.884552 4.001867 43 H 3.357589 7.319362 8.675440 7.741402 5.824766 44 H 7.099275 2.102362 2.149127 11.899192 4.950428 45 H 4.104646 8.275038 9.908430 5.631970 7.117401 46 H 2.446319 5.786325 7.946966 5.651977 4.828371 47 H 5.842011 9.678501 11.461801 3.490787 8.905504 48 H 4.841937 7.678434 9.835777 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443021 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565997 7.039516 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698401 8.332608 6.601812 4.727230 27 C 5.216369 5.823902 7.054958 5.366526 4.118811 28 C 7.357298 7.827951 9.436254 7.675437 5.974247 29 C 6.578295 7.091317 8.324559 6.637837 5.503837 30 C 7.539263 8.004418 9.437792 7.695819 6.303773 31 C 8.913465 9.327053 10.736867 9.001210 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352983 6.869396 8.599117 6.910998 4.857616 46 H 4.562622 5.229516 6.210440 4.602978 3.710318 47 H 8.297152 8.727929 10.419697 8.651791 6.871306 48 H 7.041767 7.527640 8.575416 6.965481 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820673 4.493859 4.968097 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318854 7.248289 5.537533 5.044198 26 C 9.122907 9.148626 2.509623 10.487865 10.513872 27 C 8.113221 7.573739 2.480287 9.413067 8.944087 28 C 10.318472 10.142677 3.778293 11.675640 11.520576 29 C 9.433832 8.741767 3.759709 10.716429 10.101458 30 C 10.463310 9.965836 4.270439 11.784954 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546373 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743501 34 H 2.891719 4.126244 4.777542 4.168834 5.120369 35 H 4.553600 3.838181 4.086076 5.572323 4.988966 36 H 3.356482 2.997682 5.341054 4.137356 3.839467 37 H 4.534306 4.626661 4.294587 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780477 7.093611 4.351199 5.340938 43 H 7.572336 8.327944 2.219235 8.914224 9.580806 44 H 5.757949 4.867452 7.953630 6.318821 5.497745 45 H 9.245021 9.539576 2.743361 10.613047 10.879464 46 H 7.351391 6.614979 2.666938 8.605736 7.973202 47 H 11.249336 11.172312 4.654271 12.615564 12.549182 48 H 9.774625 8.825222 4.627522 11.001996 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816099 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943988 0.000000 26 C 8.863069 3.026007 11.097043 1.402629 9.064737 27 C 7.977580 3.773730 9.755367 1.402182 7.751303 28 C 9.901540 4.408750 12.200890 2.424060 9.890171 29 C 9.114533 4.955438 10.989119 2.424701 8.696927 30 C 10.019978 5.215676 12.157197 2.801043 9.726770 31 C 11.246980 6.620589 13.427234 4.229613 10.804073 32 H 4.930570 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646955 3.869982 34 H 2.644977 4.592450 5.110264 6.042226 4.134003 35 H 6.390868 4.862538 5.727410 4.886716 6.512241 36 H 6.128957 5.779472 4.315678 6.388858 6.559180 37 H 6.991043 4.636390 5.931114 5.351707 7.578698 38 H 3.677386 5.656737 5.119684 5.614994 3.141403 39 H 4.677421 7.270704 3.372761 7.413556 4.267015 40 H 5.003097 8.507869 2.161972 9.978244 6.284227 41 H 5.755402 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934024 5.131896 8.204522 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461788 44 H 3.134150 8.477142 6.176377 8.508765 1.081417 45 H 9.016669 2.729469 11.340677 2.164275 9.445099 46 H 7.369806 4.037323 8.850010 2.145964 7.037014 47 H 10.756282 5.069346 13.191309 3.407429 10.805215 48 H 9.440294 5.897361 11.142506 3.408302 8.796348 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724758 4.959242 6.827000 6.196984 7.035144 34 H 7.067290 6.504694 8.287839 7.812297 8.621899 35 H 6.224125 4.673027 7.163232 5.859146 7.011345 36 H 7.682956 6.353539 8.740553 7.592823 8.705897 37 H 6.511194 5.540304 7.606910 6.790548 7.733309 38 H 6.937314 5.272639 7.792682 6.348979 7.540687 39 H 8.799836 7.016079 9.685937 8.091631 9.375338 40 H 11.144923 10.237294 12.381629 11.568079 12.580705 41 H 11.211656 9.485824 12.145384 10.565202 11.855807 42 H 9.183139 8.526882 10.302038 9.719802 10.551046 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628698 8.166194 10.342554 8.990600 10.053508 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352658 3.259402 0.000000 34 H 9.983726 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254772 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524660 1.776397 37 H 9.041610 2.475765 4.854600 4.871503 1.774394 38 H 8.708380 4.031755 2.590985 3.460236 3.479937 39 H 10.524012 4.309880 4.524474 4.584989 3.530556 40 H 13.938091 4.492687 6.144220 4.648777 6.444188 41 H 13.000187 5.796713 6.597035 6.121140 5.549537 42 H 11.824339 4.890379 3.588091 2.544640 6.823653 43 H 6.630902 5.145046 4.654729 5.372548 5.919678 44 H 11.034041 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837138 5.914375 7.076226 6.693333 46 H 4.596624 5.569431 4.485394 6.007397 3.808843 47 H 2.673788 8.950450 7.708662 9.122333 8.184995 48 H 2.674430 8.045500 6.697128 8.343830 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345860 4.639835 43 H 6.815960 5.598576 6.650142 8.331178 9.347678 44 H 7.242557 8.325090 3.665314 4.650118 7.100204 45 H 7.997224 6.729806 7.455342 9.302932 11.181115 46 H 5.517893 4.921044 4.374407 6.001133 9.482337 47 H 9.728428 8.524072 8.818581 10.742201 13.283606 48 H 7.835701 7.199003 6.444914 8.069137 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649129 9.214110 2.256009 10.091599 0.000000 46 H 8.468148 7.982803 4.790294 7.426876 4.295988 47 H 13.195832 11.109488 4.703401 11.264622 2.453586 48 H 10.510197 10.134644 6.341530 8.971581 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335641791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3028 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3045 1656. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000560 -0.000002779 -0.000001856 2 9 0.000000399 -0.000001995 -0.000000368 3 9 -0.000000236 0.000001273 0.000000411 4 8 -0.000000248 0.000001261 0.000000556 5 7 0.000000092 -0.000000956 0.000002781 6 7 0.000000058 -0.000000216 -0.000001258 7 7 -0.000000118 0.000000383 0.000003227 8 7 0.000000138 -0.000001008 0.000004784 9 7 -0.000000433 0.000002052 -0.000000692 10 6 0.000000034 0.000000068 0.000000153 11 6 0.000000139 -0.000000359 -0.000001368 12 6 0.000000208 -0.000001211 0.000001251 13 6 -0.000000052 0.000000409 0.000000237 14 6 -0.000000101 0.000000942 -0.000002430 15 6 0.000000330 -0.000000899 -0.000001543 16 6 0.000000109 -0.000000691 0.000000135 17 6 -0.000000444 0.000001746 0.000000453 18 6 0.000000187 -0.000001065 -0.000001589 19 6 0.000000057 -0.000000390 0.000000016 20 6 -0.000000412 0.000002065 0.000000650 21 6 0.000000066 -0.000001396 0.000003563 22 6 0.000000578 -0.000002460 -0.000001804 23 6 -0.000000210 0.000001005 0.000000280 24 6 0.000000142 -0.000000416 -0.000001312 25 6 -0.000000313 0.000000282 0.000004773 26 6 0.000000259 -0.000001187 -0.000001600 27 6 -0.000000194 0.000000996 -0.000000914 28 6 0.000000127 -0.000000582 -0.000001338 29 6 -0.000000390 0.000001642 -0.000000795 30 6 -0.000000200 0.000000864 -0.000001012 31 6 -0.000000069 0.000001583 -0.000000943 32 1 0.000000264 -0.000001167 -0.000001721 33 1 0.000000237 -0.000001278 0.000001268 34 1 0.000000377 -0.000002175 0.000000932 35 1 -0.000000285 0.000001787 -0.000002118 36 1 -0.000000205 0.000001375 -0.000002387 37 1 -0.000000016 0.000000626 -0.000003536 38 1 -0.000000342 0.000001371 0.000001642 39 1 -0.000000518 0.000002572 0.000000769 40 1 0.000000248 -0.000001232 -0.000000179 41 1 -0.000000639 0.000003129 0.000000883 42 1 0.000000429 -0.000002605 0.000003251 43 1 0.000000729 -0.000003344 -0.000001972 44 1 -0.000000371 0.000001040 0.000005473 45 1 0.000000516 -0.000002269 -0.000001978 46 1 -0.000000279 0.000001593 -0.000000693 47 1 0.000000309 -0.000001141 -0.000001660 48 1 -0.000000519 0.000002754 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000034 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 8.64D-12 DEPred=-1.39D-11 R=-6.21D-01 Trust test=-6.21D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.71637007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54642 0.45358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 -0.00000 0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 0.00000 2.05008 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 -0.00000 1.79318 A8 1.79114 0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A27 2.14740 0.00000 -0.00000 0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 0.00000 2.11080 A50 2.12364 0.00000 -0.00000 0.00000 -0.00000 2.12364 A51 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 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 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.784998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570919 2 9 0 -3.564819 -1.109979 1.739314 3 9 0 -6.999553 -1.094722 -1.432811 4 8 0 -0.861948 0.278060 -1.256854 5 7 0 -2.124831 2.034348 0.723232 6 7 0 1.547882 -1.024380 0.235681 7 7 0 -1.821421 2.733844 -0.390127 8 7 0 -3.503553 3.733394 0.726718 9 7 0 8.642971 0.946362 -1.673441 10 6 0 -1.552119 -0.212995 -0.137303 11 6 0 -0.886021 -1.565479 0.263593 12 6 0 -1.425655 0.802113 1.021569 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803086 -2.517111 -0.931032 15 6 0 0.477277 -1.386081 0.874177 16 6 0 -3.962272 -0.887625 0.467560 17 6 0 -3.505740 -0.250988 -1.770247 18 6 0 2.648434 -0.970090 1.060240 19 6 0 -5.297762 -1.109804 0.177564 20 6 0 -4.837588 -0.460825 -2.112653 21 6 0 -3.129637 2.640727 1.372356 22 6 0 2.400714 -1.306951 2.367875 23 6 0 -5.712832 -0.887139 -1.126572 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678047 3.740844 -0.344518 26 6 0 5.121885 -0.592232 1.253818 27 6 0 4.010136 -0.145510 -0.841776 28 6 0 6.330830 -0.203703 0.702310 29 6 0 5.214310 0.244665 -1.404728 30 6 0 6.383947 0.218554 -0.633787 31 6 0 7.629337 0.619728 -1.207264 32 1 0 -1.530004 -2.010456 1.028554 33 1 0 -0.367217 1.031180 1.170259 34 1 0 -1.840319 0.404092 1.947701 35 1 0 -0.145411 -2.104235 -1.697325 36 1 0 -1.793421 -2.677838 -1.364711 37 1 0 -0.405320 -3.484084 -0.612457 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797721 0.074427 -2.524081 40 1 0 -5.986096 -1.444426 0.944390 41 1 0 -5.196004 -0.299724 -3.123036 42 1 0 -3.543976 2.261828 2.296358 43 1 0 3.083539 -1.339310 3.204853 44 1 0 -2.698147 4.503505 -1.110942 45 1 0 5.101924 -0.923708 2.286725 46 1 0 3.099316 -0.127550 -1.429618 47 1 0 7.236907 -0.227442 1.298219 48 1 0 5.255669 0.571078 -2.438488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064538 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119502 4.804408 7 N 5.922098 4.727465 6.523662 2.775370 1.349415 8 N 7.145112 4.948471 6.340054 4.780373 2.188069 9 N 9.346512 12.841556 15.776960 9.537486 11.084823 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965666 4.387435 5.650157 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793657 6.066201 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127951 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123665 5.183635 6.606409 25 C 7.063502 5.353429 6.575902 4.015152 2.087647 26 C 4.700494 8.715653 12.425769 6.547300 7.726276 27 C 4.971126 8.060531 11.066326 4.908044 6.696181 28 C 6.074675 9.991025 13.529662 7.470372 8.746857 29 C 6.288426 9.423013 12.287115 6.078148 7.848195 30 C 6.761767 10.313804 13.471496 7.272877 8.805561 31 C 8.186359 11.703988 14.730737 8.498300 10.043492 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269603 3.890121 7.435274 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933133 2.526415 5.187009 36 H 4.785421 3.902692 5.441939 3.101066 5.164690 37 H 3.825405 4.598873 7.061582 3.844149 5.932442 38 H 5.198056 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417574 6.092137 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171676 6.683347 44 H 7.998424 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040524 7.963705 46 H 4.900507 7.444326 10.145076 3.985721 6.049816 47 H 6.774614 10.846692 14.521966 8.507372 9.648235 48 H 7.112147 9.903584 12.408736 6.237575 8.161458 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693244 12.691192 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577096 2.425098 3.605136 10.424063 1.545775 13 C 4.665947 3.410362 4.382625 11.816237 1.533407 14 C 3.019357 5.376069 7.007815 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650957 12.916638 2.574844 17 C 5.491902 3.694711 4.702142 12.207956 2.546485 18 C 1.376248 5.983502 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193970 14.212602 3.864356 20 C 6.826895 4.719138 5.237666 13.560919 3.841579 21 C 6.050142 2.196917 1.323096 12.277705 3.593239 22 C 2.313746 6.462277 7.934661 7.770162 4.805990 23 C 7.388677 5.366279 5.446552 14.482744 4.329510 24 C 2.452232 6.701658 8.602776 5.392137 5.542894 25 C 6.395504 1.322853 1.352428 11.736295 4.116249 26 C 3.741237 7.872410 9.663698 4.830544 6.827984 27 C 2.827723 6.519335 8.600093 4.831874 5.607095 28 C 4.875227 8.733945 10.593225 3.508965 7.927542 29 C 4.212376 7.531729 9.628885 3.510028 6.899303 30 C 5.068370 8.585692 10.581480 2.591095 7.963283 31 C 6.462915 9.718746 11.720769 1.162525 9.281022 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960806 2.729208 4.163567 9.448667 2.159093 34 H 4.056038 3.300537 3.916810 11.104327 2.193421 35 H 2.787444 5.284391 7.157584 9.302815 2.826532 36 H 4.057029 5.498809 6.957192 11.052077 2.764092 37 H 3.253380 6.381019 7.967711 10.130454 3.498705 38 H 3.781095 1.923716 4.052784 9.710375 1.932044 39 H 5.263832 3.546748 4.945092 11.505359 2.707553 40 H 7.578888 6.048421 5.746322 15.052525 4.727222 41 H 7.568759 5.297088 5.826752 13.970371 4.711690 42 H 6.400982 3.226019 2.151955 12.884542 4.001868 43 H 3.357589 7.319364 8.675440 7.741403 5.824767 44 H 7.099273 2.102362 2.149127 11.899186 4.950428 45 H 4.104648 8.275019 9.908404 5.631970 7.117395 46 H 2.446318 5.786343 7.946984 5.651977 4.828377 47 H 5.842012 9.678483 11.461776 3.490787 8.905499 48 H 4.841936 7.678446 9.835788 3.492843 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443017 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531227 3.605672 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565993 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698389 8.332605 6.601819 4.727231 27 C 5.216369 5.823904 7.054960 5.366522 4.118810 28 C 7.357298 7.827940 9.436251 7.675442 5.974248 29 C 6.578294 7.091318 8.324561 6.637834 5.503837 30 C 7.539264 8.004412 9.437792 7.695821 6.303773 31 C 8.913465 9.327048 10.736867 9.001212 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084340 3.426256 5.615288 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612514 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352985 6.869379 8.599112 6.911009 4.857617 46 H 4.562621 5.229526 6.210445 4.602969 3.710317 47 H 8.297153 8.727915 10.419693 8.651799 6.871306 48 H 7.041766 7.527646 8.575419 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287123 6.820669 4.493860 4.968099 22 C 6.653918 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791933 1.469603 9.262375 9.160180 25 C 4.871492 4.318854 7.248286 5.537532 5.044198 26 C 9.122903 9.148625 2.509623 10.487862 10.513871 27 C 8.113222 7.573743 2.480287 9.413069 8.944091 28 C 10.318469 10.142676 3.778293 11.675638 11.520576 29 C 9.433833 8.741771 3.759709 10.716430 10.101461 30 C 10.463309 9.965838 4.270439 11.784954 11.338934 31 C 11.808579 11.183248 5.698989 13.115597 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620959 5.466217 5.743501 34 H 2.891718 4.126244 4.777538 4.168834 5.120369 35 H 4.553602 3.838183 4.086077 5.572326 4.988969 36 H 3.356485 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923687 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780479 7.093605 4.351201 5.340940 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757949 4.867453 7.953629 6.318820 5.497745 45 H 9.245016 9.539574 2.743361 10.613042 10.879462 46 H 7.351395 6.614985 2.666938 8.605740 7.973208 47 H 11.249331 11.172310 4.654271 12.615560 12.549181 48 H 9.774628 8.825227 4.627522 11.001999 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816093 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943984 0.000000 26 C 8.863052 3.026007 11.097042 1.402629 9.064722 27 C 7.977584 3.773730 9.755369 1.402182 7.751310 28 C 9.901524 4.408750 12.200889 2.424060 9.890155 29 C 9.114536 4.955438 10.989122 2.424701 8.696932 30 C 10.019970 5.215676 12.157198 2.801044 9.726764 31 C 11.246972 6.620589 13.427235 4.229613 10.804067 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646949 3.869983 34 H 2.644977 4.592447 5.110264 6.042220 4.134003 35 H 6.390869 4.862538 5.727413 4.886717 6.512241 36 H 6.128959 5.779472 4.315680 6.388859 6.559179 37 H 6.991044 4.636391 5.931115 5.351710 7.578699 38 H 3.677386 5.656739 5.119683 5.614994 3.141403 39 H 4.677423 7.270706 3.372761 7.413557 4.267017 40 H 5.003098 8.507867 2.161972 9.978243 6.284226 41 H 5.755404 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131898 8.204514 3.148262 43 H 7.602782 1.080661 9.815388 2.947048 8.461790 44 H 3.134150 8.477143 6.176376 8.508762 1.081417 45 H 9.016644 2.729468 11.340675 2.164275 9.445076 46 H 7.369821 4.037324 8.850015 2.145964 7.037034 47 H 10.756259 5.069346 13.191306 3.407429 10.805193 48 H 9.440303 5.897362 11.142510 3.408302 8.796362 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724745 4.959245 6.826987 6.196984 7.035138 34 H 7.067278 6.504695 8.287827 7.812297 8.621893 35 H 6.224131 4.673023 7.163237 5.859143 7.011347 36 H 7.682962 6.353535 8.740559 7.592820 8.705899 37 H 6.511205 5.540299 7.606920 6.790545 7.733313 38 H 6.937308 5.272646 7.792676 6.348984 7.540686 39 H 8.799836 7.016084 9.685937 8.091636 9.375340 40 H 11.144919 10.237296 12.381626 11.568080 12.580704 41 H 11.211657 9.485828 12.145385 10.565206 11.855810 42 H 9.183121 8.526885 10.302021 9.719803 10.551037 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628683 8.166202 10.342539 8.990607 10.053503 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352651 3.259403 0.000000 34 H 9.983720 2.602147 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498500 4.713485 4.524661 1.776397 37 H 9.041614 2.475764 4.854600 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309879 4.524474 4.584989 3.530558 40 H 13.938090 4.492687 6.144220 4.648776 6.444191 41 H 13.000190 5.796711 6.597035 6.121140 5.549540 42 H 11.824330 4.890381 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654731 5.372546 5.919677 44 H 11.034035 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914355 7.076209 6.693343 46 H 4.596625 5.569429 4.485406 6.007405 3.808832 47 H 2.673788 8.950451 7.708645 9.122318 8.185002 48 H 2.674431 8.045498 6.697133 8.343834 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694772 2.413518 0.000000 40 H 4.942851 6.142397 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345863 4.639836 43 H 6.815960 5.598576 6.650145 8.331179 9.347675 44 H 7.242556 8.325090 3.665314 4.650119 7.100203 45 H 7.997234 6.729823 7.455333 9.302931 11.181110 46 H 5.517884 4.921030 4.374421 6.001140 9.482340 47 H 9.728436 8.524086 8.818572 10.742200 13.283601 48 H 7.835695 7.198994 6.444923 8.069143 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649129 9.214084 2.256006 10.091576 0.000000 46 H 8.468154 7.982816 4.790295 7.426898 4.295988 47 H 13.195832 11.109464 4.703400 11.264600 2.453586 48 H 10.510203 10.134651 6.341532 8.971597 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336028727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000618 -0.000002741 -0.000001897 2 9 0.000000399 -0.000002000 -0.000000354 3 9 -0.000000277 0.000001263 0.000000388 4 8 -0.000000264 0.000001303 0.000000573 5 7 0.000000073 -0.000000818 0.000002668 6 7 0.000000117 -0.000000212 -0.000001357 7 7 -0.000000200 0.000000274 0.000003491 8 7 -0.000000062 -0.000000870 0.000004847 9 7 -0.000000364 0.000002065 -0.000000726 10 6 -0.000000061 0.000000078 0.000000211 11 6 0.000000098 -0.000000343 -0.000001396 12 6 0.000000171 -0.000001122 0.000001258 13 6 -0.000000108 0.000000359 0.000000255 14 6 -0.000000116 0.000000935 -0.000002423 15 6 0.000000162 -0.000000958 -0.000001444 16 6 0.000000130 -0.000000644 -0.000000068 17 6 -0.000000328 0.000001744 0.000000607 18 6 0.000000318 -0.000001081 -0.000001447 19 6 0.000000103 -0.000000390 0.000000023 20 6 -0.000000444 0.000002069 0.000000610 21 6 0.000000294 -0.000001689 0.000003564 22 6 0.000000531 -0.000002447 -0.000001823 23 6 -0.000000188 0.000000981 0.000000390 24 6 0.000000128 -0.000000407 -0.000001341 25 6 -0.000000129 0.000000241 0.000004591 26 6 0.000000262 -0.000001189 -0.000001622 27 6 -0.000000166 0.000001010 -0.000000893 28 6 0.000000154 -0.000000566 -0.000001431 29 6 -0.000000319 0.000001654 -0.000000755 30 6 -0.000000134 0.000000875 -0.000001029 31 6 -0.000000302 0.000001515 -0.000000835 32 1 0.000000303 -0.000001164 -0.000001736 33 1 0.000000204 -0.000001290 0.000001273 34 1 0.000000407 -0.000002158 0.000000904 35 1 -0.000000280 0.000001784 -0.000002129 36 1 -0.000000184 0.000001377 -0.000002379 37 1 -0.000000008 0.000000618 -0.000003541 38 1 -0.000000313 0.000001355 0.000001606 39 1 -0.000000535 0.000002578 0.000000757 40 1 0.000000253 -0.000001234 -0.000000191 41 1 -0.000000650 0.000003135 0.000000855 42 1 0.000000402 -0.000002579 0.000003244 43 1 0.000000709 -0.000003334 -0.000002001 44 1 -0.000000395 0.000001094 0.000005458 45 1 0.000000522 -0.000002289 -0.000001976 46 1 -0.000000289 0.000001619 -0.000000699 47 1 0.000000289 -0.000001168 -0.000001672 48 1 -0.000000530 0.000002766 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001490 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 0.000000015 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.68D-11 DEPred=-5.78D-12 R=-6.37D+00 Trust test=-6.37D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.40767018D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 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2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 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D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05332 0.00000 0.00000 0.00002 0.00002 -3.05330 D90 0.08878 0.00000 0.00000 0.00002 0.00002 0.08880 D91 0.09217 0.00000 0.00000 0.00002 0.00002 0.09219 D92 -3.04891 0.00000 0.00000 0.00002 0.00002 -3.04890 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.099289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704272 2.570925 2 9 0 -3.564822 -1.109982 1.739312 3 9 0 -6.999549 -1.094732 -1.432819 4 8 0 -0.861947 0.278065 -1.256849 5 7 0 -2.124838 2.034349 0.723233 6 7 0 1.547884 -1.024378 0.235683 7 7 0 -1.821426 2.733847 -0.390124 8 7 0 -3.503564 3.733392 0.726715 9 7 0 8.642975 0.946347 -1.673448 10 6 0 -1.552120 -0.212993 -0.137299 11 6 0 -0.886019 -1.565475 0.263597 12 6 0 -1.425660 0.802116 1.021572 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803083 -2.517107 -0.931027 15 6 0 0.477278 -1.386074 0.874180 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505737 -0.250988 -1.770247 18 6 0 2.648436 -0.970084 1.060241 19 6 0 -5.297761 -1.109810 0.177559 20 6 0 -4.837583 -0.460828 -2.112656 21 6 0 -3.129648 2.640726 1.372354 22 6 0 2.400715 -1.306937 2.367879 23 6 0 -5.712829 -0.887146 -1.126578 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678055 3.740845 -0.344518 26 6 0 5.121891 -0.592249 1.253811 27 6 0 4.010135 -0.145497 -0.841772 28 6 0 6.330836 -0.203724 0.702302 29 6 0 5.214310 0.244674 -1.404727 30 6 0 6.383950 0.218546 -0.633791 31 6 0 7.629340 0.619716 -1.207270 32 1 0 -1.530001 -2.010453 1.028559 33 1 0 -0.367224 1.031186 1.170265 34 1 0 -1.840325 0.404094 1.947704 35 1 0 -0.145411 -2.104230 -1.697321 36 1 0 -1.793418 -2.677838 -1.364704 37 1 0 -0.405313 -3.484079 -0.612452 38 1 0 -1.056707 1.232905 -1.319137 39 1 0 -2.797717 0.074429 -2.524080 40 1 0 -5.986096 -1.444434 0.944383 41 1 0 -5.195998 -0.299728 -3.123040 42 1 0 -3.543990 2.261825 2.296355 43 1 0 3.083540 -1.339290 3.204857 44 1 0 -2.698154 4.503507 -1.110942 45 1 0 5.101932 -0.923737 2.286715 46 1 0 3.099312 -0.127525 -1.429610 47 1 0 7.236916 -0.227476 1.298206 48 1 0 5.255666 0.571097 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804415 7 N 5.922091 4.727467 6.523664 2.775370 1.349415 8 N 7.145107 4.948472 6.340054 4.780372 2.188069 9 N 9.346512 12.841562 15.776959 9.537489 11.084837 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377392 2.814713 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127948 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123665 5.183635 6.606418 25 C 7.063495 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715660 12.425770 6.547303 7.726293 27 C 4.971126 8.060533 11.066324 4.908042 6.696183 28 C 6.074675 9.991032 13.529663 7.470376 8.746875 29 C 6.288425 9.423015 12.287112 6.078147 7.848200 30 C 6.761767 10.313809 13.471495 7.272879 8.805573 31 C 8.186358 11.703993 14.730736 8.498302 10.043506 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435275 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948874 6.933127 2.526414 5.187008 36 H 4.785423 3.902686 5.441935 3.101069 5.164691 37 H 3.825409 4.598872 7.061581 3.844150 5.932442 38 H 5.198050 4.597158 6.383430 0.976490 2.440182 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417574 6.092134 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171671 6.683345 44 H 7.998417 6.355023 7.067240 4.609480 3.128838 45 H 4.431603 8.686021 12.661359 7.040527 7.963727 46 H 4.900507 7.444325 10.145072 3.985715 6.049808 47 H 6.774614 10.846701 14.521968 8.507376 9.648258 48 H 7.112147 9.903585 12.408732 6.237573 8.161458 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607158 10.693257 12.691210 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424075 1.545775 13 C 4.665947 3.410363 4.382624 11.816240 1.533407 14 C 3.019354 5.376069 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650958 12.916641 2.574844 17 C 5.491901 3.694711 4.702140 12.207956 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846425 5.213528 5.193970 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560918 3.841579 21 C 6.050149 2.196917 1.323096 12.277723 3.593238 22 C 2.313746 6.462274 7.934661 7.770162 4.805990 23 C 7.388677 5.366281 5.446551 14.482744 4.329510 24 C 2.452232 6.701664 8.602786 5.392137 5.542897 25 C 6.395509 1.322852 1.352428 11.736310 4.116249 26 C 3.741236 7.872425 9.663720 4.830544 6.827989 27 C 2.827724 6.519334 8.600094 4.831874 5.607095 28 C 4.875227 8.733961 10.593248 3.508965 7.927547 29 C 4.212376 7.531731 9.628890 3.510028 6.899304 30 C 5.068370 8.585703 10.581496 2.591095 7.963286 31 C 6.462915 9.718758 11.720787 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960814 2.729207 4.163567 9.448681 2.159093 34 H 4.056046 3.300537 3.916810 11.104339 2.193421 35 H 2.787443 5.284390 7.157582 9.302812 2.826531 36 H 4.057027 5.498811 6.957191 11.052074 2.764093 37 H 3.253374 6.381019 7.967711 10.130444 3.498705 38 H 3.781096 1.923716 4.052783 9.710380 1.932044 39 H 5.263831 3.546747 4.945088 11.505357 2.707553 40 H 7.578889 6.048423 5.746323 15.052527 4.727222 41 H 7.568757 5.297089 5.826749 13.970368 4.711690 42 H 6.400990 3.226019 2.151955 12.884562 4.001867 43 H 3.357589 7.319359 8.675438 7.741403 5.824766 44 H 7.099277 2.102362 2.149127 11.899201 4.950428 45 H 4.104646 8.275039 9.908432 5.631970 7.117402 46 H 2.446319 5.786332 7.946974 5.651977 4.828374 47 H 5.842011 9.678504 11.461806 3.490787 8.905505 48 H 4.841937 7.678443 9.835787 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524522 24 C 4.936744 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698404 8.332609 6.601811 4.727230 27 C 5.216369 5.823907 7.054959 5.366523 4.118811 28 C 7.357298 7.827955 9.436255 7.675435 5.974247 29 C 6.578295 7.091323 8.324560 6.637834 5.503837 30 C 7.539263 8.004423 9.437794 7.695817 6.303773 31 C 8.913465 9.327059 10.736869 9.001208 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761543 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180702 3.539687 1.090966 2.741553 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352983 6.869397 8.599117 6.910998 4.857616 46 H 4.562622 5.229522 6.210441 4.602975 3.710318 47 H 8.297152 8.727933 10.419698 8.651790 6.871306 48 H 7.041767 7.527647 8.575418 6.965477 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820676 4.493859 4.968096 22 C 6.653920 7.288710 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871494 4.318854 7.248290 5.537534 5.044198 26 C 9.122908 9.148626 2.509623 10.487866 10.513872 27 C 8.113223 7.573740 2.480287 9.413069 8.944088 28 C 10.318474 10.142677 3.778293 11.675642 11.520576 29 C 9.433833 8.741768 3.759709 10.716430 10.101458 30 C 10.463312 9.965837 4.270439 11.784956 11.338933 31 C 11.808582 11.183248 5.698989 13.115600 12.546374 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743500 34 H 2.891719 4.126244 4.777545 4.168835 5.120368 35 H 4.553598 3.838179 4.086077 5.572320 4.988963 36 H 3.356481 2.997683 5.341054 4.137354 3.839467 37 H 4.534306 4.626661 4.294585 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070991 4.218226 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780475 7.093614 4.351199 5.340936 43 H 7.572336 8.327943 2.219235 8.914224 9.580806 44 H 5.757950 4.867453 7.953632 6.318822 5.497746 45 H 9.245022 9.539576 2.743361 10.613048 10.879464 46 H 7.351393 6.614980 2.666938 8.605737 7.973203 47 H 11.249337 11.172312 4.654271 12.615565 12.549182 48 H 9.774627 8.825223 4.627522 11.001997 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816104 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589255 7.943991 0.000000 26 C 8.863073 3.026008 11.097044 1.402629 9.064740 27 C 7.977587 3.773730 9.755367 1.402182 7.751310 28 C 9.901546 4.408750 12.200891 2.424060 9.890175 29 C 9.114542 4.955438 10.989120 2.424701 8.696935 30 C 10.019985 5.215676 12.157198 2.801044 9.726777 31 C 11.246989 6.620589 13.427235 4.229613 10.804081 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646960 3.869982 34 H 2.644977 4.592450 5.110264 6.042230 4.134003 35 H 6.390867 4.862540 5.727407 4.886716 6.512240 36 H 6.128957 5.779473 4.315677 6.388857 6.559181 37 H 6.991043 4.636391 5.931114 5.351703 7.578698 38 H 3.677385 5.656735 5.119684 5.614995 3.141403 39 H 4.677420 7.270704 3.372761 7.413556 4.267015 40 H 5.003098 8.507870 2.161972 9.978245 6.284228 41 H 5.755401 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934025 5.131895 8.204527 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461785 44 H 3.134150 8.477140 6.176378 8.508768 1.081417 45 H 9.016671 2.729469 11.340678 2.164275 9.445100 46 H 7.369814 4.037323 8.850011 2.145964 7.037022 47 H 10.756287 5.069346 13.191309 3.407429 10.805219 48 H 9.440303 5.897361 11.142507 3.408302 8.796358 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724762 4.959249 6.827004 6.196991 7.035151 34 H 7.067294 6.504699 8.287843 7.812303 8.621905 35 H 6.224126 4.673025 7.163232 5.859144 7.011344 36 H 7.682955 6.353537 8.740552 7.592821 8.705896 37 H 6.511191 5.540298 7.606906 6.790542 7.733304 38 H 6.937314 5.272643 7.792683 6.348983 7.540690 39 H 8.799836 7.016080 9.685938 8.091632 9.375339 40 H 11.144924 10.237295 12.381630 11.568080 12.580706 41 H 11.211656 9.485824 12.145384 10.565202 11.855807 42 H 9.183144 8.526890 10.302044 9.719811 10.551053 43 H 2.918823 4.319598 4.254083 5.319529 5.296676 44 H 9.628701 8.166200 10.342559 8.990609 10.053515 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259401 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252684 3.058808 4.254772 4.738210 0.000000 36 H 9.984339 2.498499 4.713487 4.524660 1.776397 37 H 9.041604 2.475765 4.854601 4.871503 1.774394 38 H 8.708383 4.031755 2.590984 3.460235 3.479937 39 H 10.524013 4.309881 4.524474 4.584989 3.530554 40 H 13.938093 4.492687 6.144220 4.648776 6.444186 41 H 13.000187 5.796713 6.597035 6.121139 5.549534 42 H 11.824348 4.890380 3.588091 2.544640 6.823652 43 H 6.630903 5.145046 4.654727 5.372548 5.919680 44 H 11.034049 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837138 5.914376 7.076228 6.693334 46 H 4.596625 5.569431 4.485402 6.007403 3.808840 47 H 2.673788 8.950450 7.708666 9.122337 8.184995 48 H 2.674431 8.045499 6.697136 8.343837 6.072753 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813902 0.000000 39 H 3.150832 4.694773 2.413518 0.000000 40 H 4.942845 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276448 4.768308 2.500100 4.298667 42 H 6.392818 7.164346 4.507441 5.345859 4.639835 43 H 6.815961 5.598577 6.650139 8.331177 9.347678 44 H 7.242558 8.325090 3.665314 4.650118 7.100206 45 H 7.997224 6.729805 7.455341 9.302932 11.181115 46 H 5.517891 4.921037 4.374411 6.001134 9.482338 47 H 9.728427 8.524068 8.818582 10.742201 13.283607 48 H 7.835698 7.198995 6.444919 8.069138 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775710 4.165363 9.283985 0.000000 45 H 11.649129 9.214112 2.256009 10.091600 0.000000 46 H 8.468148 7.982811 4.790294 7.426884 4.295988 47 H 13.195832 11.109494 4.703401 11.264626 2.453586 48 H 10.510197 10.134653 6.341530 8.971592 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334625830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3268 566. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2723 1895. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000571 -0.000002799 -0.000001935 2 9 0.000000413 -0.000001995 -0.000000354 3 9 -0.000000219 0.000001272 0.000000422 4 8 -0.000000241 0.000001261 0.000000535 5 7 0.000000096 -0.000000927 0.000002733 6 7 0.000000131 -0.000000242 -0.000001370 7 7 -0.000000091 0.000000331 0.000003282 8 7 0.000000024 -0.000000952 0.000004789 9 7 -0.000000341 0.000002083 -0.000000737 10 6 0.000000024 0.000000063 0.000000180 11 6 0.000000090 -0.000000333 -0.000001352 12 6 0.000000181 -0.000001155 0.000001269 13 6 -0.000000078 0.000000406 0.000000168 14 6 -0.000000086 0.000000901 -0.000002460 15 6 0.000000247 -0.000000897 -0.000001398 16 6 0.000000047 -0.000000692 0.000000071 17 6 -0.000000379 0.000001742 0.000000543 18 6 0.000000129 -0.000001067 -0.000001546 19 6 0.000000164 -0.000000389 0.000000101 20 6 -0.000000443 0.000002062 0.000000645 21 6 0.000000162 -0.000001483 0.000003572 22 6 0.000000578 -0.000002449 -0.000001754 23 6 -0.000000260 0.000001008 0.000000226 24 6 0.000000156 -0.000000407 -0.000001327 25 6 -0.000000278 0.000000266 0.000004790 26 6 0.000000351 -0.000001186 -0.000001584 27 6 -0.000000161 0.000001040 -0.000001018 28 6 0.000000169 -0.000000538 -0.000001468 29 6 -0.000000247 0.000001645 -0.000000703 30 6 -0.000000085 0.000000910 -0.000001083 31 6 -0.000000456 0.000001449 -0.000000756 32 1 0.000000288 -0.000001153 -0.000001731 33 1 0.000000214 -0.000001289 0.000001266 34 1 0.000000390 -0.000002165 0.000000908 35 1 -0.000000284 0.000001792 -0.000002114 36 1 -0.000000191 0.000001385 -0.000002380 37 1 -0.000000026 0.000000630 -0.000003528 38 1 -0.000000344 0.000001374 0.000001633 39 1 -0.000000517 0.000002573 0.000000772 40 1 0.000000228 -0.000001237 -0.000000194 41 1 -0.000000650 0.000003131 0.000000865 42 1 0.000000417 -0.000002580 0.000003246 43 1 0.000000739 -0.000003338 -0.000001974 44 1 -0.000000369 0.000001040 0.000005469 45 1 0.000000504 -0.000002276 -0.000001963 46 1 -0.000000289 0.000001590 -0.000000683 47 1 0.000000265 -0.000001147 -0.000001671 48 1 -0.000000543 0.000002743 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000029 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= -4.64D-11 DEPred=-1.10D-12 R= 4.22D+01 Trust test= 4.22D+01 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.26561130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 -0.98774 D11 1.09768 0.00000 0.00000 0.00000 0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00000 0.00000 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03081 D16 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 -0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 -0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 0.00001 0.00001 -0.82274 D35 1.22603 -0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93882 0.00000 0.00000 0.00001 0.00001 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00001 0.00001 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02315 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06352 -0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02598 D63 1.92544 -0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 -0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00002 0.00002 -2.17935 D66 0.93483 0.00000 0.00000 0.00001 0.00001 0.93485 D67 -0.11275 0.00000 0.00000 0.00002 0.00002 -0.11273 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D89 -3.05330 -0.00000 0.00000 -0.00005 -0.00005 -3.05335 D90 0.08880 -0.00000 0.00000 -0.00005 -0.00005 0.08875 D91 0.09219 -0.00000 0.00000 -0.00005 -0.00005 0.09214 D92 -3.04890 -0.00000 0.00000 -0.00005 -0.00005 -3.04895 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01131 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.408055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704315 2.570909 2 9 0 -3.564815 -1.109976 1.739314 3 9 0 -6.999558 -1.094709 -1.432800 4 8 0 -0.861948 0.278057 -1.256860 5 7 0 -2.124822 2.034345 0.723232 6 7 0 1.547880 -1.024382 0.235678 7 7 0 -1.821417 2.733841 -0.390128 8 7 0 -3.503540 3.733396 0.726727 9 7 0 8.642966 0.946380 -1.673431 10 6 0 -1.552118 -0.212998 -0.137307 11 6 0 -0.886023 -1.565484 0.263586 12 6 0 -1.425648 0.802109 1.021565 13 6 0 -3.028448 -0.454668 -0.474034 14 6 0 -0.803089 -2.517114 -0.931040 15 6 0 0.477276 -1.386089 0.874170 16 6 0 -3.962271 -0.887621 0.467562 17 6 0 -3.505744 -0.250986 -1.770246 18 6 0 2.648432 -0.970097 1.060236 19 6 0 -5.297762 -1.109796 0.177569 20 6 0 -4.837593 -0.460818 -2.112649 21 6 0 -3.129622 2.640728 1.372363 22 6 0 2.400713 -1.306971 2.367869 23 6 0 -5.712836 -0.887130 -1.126566 24 6 0 3.943314 -0.567492 0.493733 25 6 0 -2.678040 3.740844 -0.344514 26 6 0 5.121877 -0.592200 1.253829 27 6 0 4.010139 -0.145538 -0.841784 28 6 0 6.330821 -0.203666 0.702323 29 6 0 5.214313 0.244642 -1.404734 30 6 0 6.383944 0.218563 -0.633782 31 6 0 7.629333 0.619742 -1.207256 32 1 0 -1.530006 -2.010460 1.028547 33 1 0 -0.367210 1.031173 1.170252 34 1 0 -1.840310 0.404087 1.947698 35 1 0 -0.145410 -2.104241 -1.697331 36 1 0 -1.793424 -2.677834 -1.364722 37 1 0 -0.405331 -3.484090 -0.612465 38 1 0 -1.056709 1.232897 -1.319148 39 1 0 -2.797725 0.074427 -2.524082 40 1 0 -5.986096 -1.444416 0.944397 41 1 0 -5.196012 -0.299717 -3.123031 42 1 0 -3.543957 2.261830 2.296367 43 1 0 3.083538 -1.339340 3.204846 44 1 0 -2.698142 4.503505 -1.110938 45 1 0 5.101911 -0.923652 2.286745 46 1 0 3.099324 -0.127602 -1.429634 47 1 0 7.236893 -0.227379 1.298241 48 1 0 5.255676 0.571034 -2.438500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601779 4.267222 6.291716 0.000000 5 N 5.064546 3.604547 6.180818 2.932604 0.000000 6 N 2.560083 5.329907 8.709045 3.119502 4.804401 7 N 5.922108 4.727462 6.523658 2.775371 1.349415 8 N 7.145119 4.948468 6.340055 4.780376 2.188069 9 N 9.346512 12.841548 15.776961 9.537483 11.084806 10 C 3.853963 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662127 2.957578 6.378895 2.404914 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906058 14 C 3.915723 4.091205 6.377399 2.814712 5.019898 15 C 1.747557 4.142851 7.830074 3.017316 4.300357 16 C 5.223596 1.350839 3.588784 3.734225 3.461138 17 C 6.249766 3.613637 3.610052 2.744650 3.653371 18 C 2.535651 6.251813 9.965665 4.387437 5.650151 19 C 6.530188 2.332842 2.342995 4.864172 4.500102 20 C 7.395311 4.108405 2.353318 4.133287 4.650504 21 C 5.946314 3.793656 6.066204 4.199687 1.341154 22 C 1.711045 6.001784 10.141757 5.127956 5.860861 23 C 7.489514 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630057 11.123665 5.183635 6.606398 25 C 7.063511 5.353425 6.575900 4.015154 2.087647 26 C 4.700494 8.715642 12.425766 6.547295 7.726249 27 C 4.971127 8.060530 11.066330 4.908051 6.696187 28 C 6.074675 9.991014 13.529660 7.470367 8.746829 29 C 6.288427 9.423011 12.287119 6.078153 7.848196 30 C 6.761767 10.313797 13.471497 7.272875 8.805546 31 C 8.186359 11.703980 14.730738 8.498298 10.043477 32 H 2.768738 2.335917 6.067357 3.302529 4.099692 33 H 3.269614 3.890120 7.435274 2.588982 2.072531 34 H 3.396708 2.304285 6.347598 3.352949 2.058642 35 H 4.379219 4.948881 6.933143 2.526417 5.187012 36 H 4.785417 3.902698 5.441943 3.101060 5.164689 37 H 3.825397 4.598873 7.061581 3.844151 5.932442 38 H 5.198066 4.597157 6.383426 0.976490 2.440185 39 H 6.457649 4.490856 4.495906 2.322616 3.852159 40 H 6.933464 2.570281 2.607770 5.836894 5.201935 41 H 8.350780 5.192275 2.596473 4.754000 5.447366 42 H 5.850990 3.417575 6.092145 4.873803 2.130833 43 H 2.446576 6.811828 11.101191 6.171682 6.683350 44 H 7.998434 6.355016 7.067233 4.609481 3.128838 45 H 4.431603 8.685997 12.661352 7.040516 7.963667 46 H 4.900508 7.444330 10.145084 3.985736 6.049839 47 H 6.774614 10.846678 14.521962 8.507364 9.648199 48 H 7.112148 9.903585 12.408743 6.237583 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086063 0.000000 8 N 6.956610 2.253001 0.000000 9 N 7.607157 10.693231 12.691171 0.000000 10 C 3.226058 2.969899 4.486494 10.375142 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577088 2.425098 3.605136 10.424050 1.545775 13 C 4.665946 3.410360 4.382626 11.816235 1.533408 14 C 3.019361 5.376068 7.007817 10.088355 2.549511 15 C 1.297960 4.884288 6.486737 8.866182 2.552973 16 C 5.516724 4.293470 4.650957 12.916634 2.574844 17 C 5.491902 3.694709 4.702146 12.207957 2.546485 18 C 1.376248 5.983499 7.751183 6.861506 4.433050 19 C 6.846422 5.213522 5.193969 14.212599 3.864356 20 C 6.826896 4.719136 5.237670 13.560921 3.841580 21 C 6.050133 2.196917 1.323096 12.277683 3.593240 22 C 2.313746 6.462282 7.934661 7.770162 4.805992 23 C 7.388677 5.366276 5.446553 14.482744 4.329510 24 C 2.452232 6.701651 8.602764 5.392137 5.542892 25 C 6.395499 1.322853 1.352428 11.736278 4.116249 26 C 3.741238 7.872386 9.663665 4.830544 6.827976 27 C 2.827722 6.519345 8.600100 4.831874 5.607098 28 C 4.875228 8.733921 10.593191 3.508965 7.927534 29 C 4.212375 7.531735 9.628888 3.510028 6.899304 30 C 5.068370 8.585681 10.581463 2.591095 7.963279 31 C 6.462914 9.718733 11.720750 1.162525 9.281017 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960795 2.729209 4.163567 9.448650 2.159093 34 H 4.056029 3.300537 3.916810 11.104311 2.193421 35 H 2.787445 5.284394 7.157590 9.302818 2.826535 36 H 4.057031 5.498804 6.957192 11.052080 2.764090 37 H 3.253389 6.381019 7.967712 10.130468 3.498705 38 H 3.781095 1.923718 4.052787 9.710371 1.932044 39 H 5.263834 3.546748 4.945097 11.505361 2.707553 40 H 7.578886 6.048417 5.746320 15.052521 4.727223 41 H 7.568761 5.297087 5.826757 13.970376 4.711690 42 H 6.400972 3.226019 2.151955 12.884518 4.001871 43 H 3.357589 7.319373 8.675443 7.741404 5.824770 44 H 7.099269 2.102361 2.149127 11.899171 4.950427 45 H 4.104651 8.274985 9.908357 5.631969 7.117385 46 H 2.446314 5.786373 7.947012 5.651977 4.828386 47 H 5.842013 9.678450 11.461730 3.490787 8.905488 48 H 4.841934 7.678464 9.835805 3.492842 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819917 4.485909 17 C 3.567537 3.637309 1.396232 3.625458 4.913842 18 C 3.671717 4.443010 5.903103 4.274511 2.218466 19 C 4.436045 4.400111 2.450218 4.838558 5.823457 20 C 4.741486 4.802046 2.440923 4.679933 6.166445 21 C 4.894420 2.531226 3.605675 6.109153 5.428919 22 C 3.911198 4.571847 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565983 7.039514 5.325350 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166256 6.698367 8.332600 6.601831 4.727232 27 C 5.216368 5.823906 7.054964 5.366518 4.118810 28 C 7.357300 7.827918 9.436245 7.675454 5.974248 29 C 6.578293 7.091317 8.324563 6.637832 5.503836 30 C 7.539264 8.004400 9.437790 7.695826 6.303773 31 C 8.913465 9.327035 10.736865 9.001217 7.714118 32 H 1.094479 2.814513 2.631267 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761541 1.089995 2.830886 4.230411 3.119037 35 H 2.164246 4.180702 3.539697 1.090966 2.741550 36 H 2.170734 4.235520 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718582 38 H 3.219491 2.408450 2.729441 3.778563 3.744709 39 H 3.756994 3.870882 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615292 6.464016 41 H 5.625597 5.710284 3.426300 5.386969 7.024529 42 H 5.083812 2.871087 3.914107 6.384890 5.612510 43 H 4.945661 5.448420 7.188406 5.796428 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979345 45 H 6.352989 6.869349 8.599104 6.911027 4.857620 46 H 4.562618 5.229542 6.210454 4.602955 3.710316 47 H 8.297156 8.727887 10.419685 8.651815 6.871308 48 H 7.041764 7.527652 8.575425 6.965467 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811948 0.000000 19 C 1.384555 2.782601 7.996288 0.000000 20 C 2.757868 1.391076 8.146603 2.424464 0.000000 21 C 3.736471 4.287128 6.820659 4.493862 4.968104 22 C 6.653915 7.288713 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912107 7.791934 1.469604 9.262372 9.160182 25 C 4.871489 4.318855 7.248282 5.537529 5.044198 26 C 9.122896 9.148623 2.509624 10.487856 10.513870 27 C 8.113224 7.573748 2.480287 9.413071 8.944097 28 C 10.318461 10.142674 3.778293 11.675632 11.520575 29 C 9.433834 8.741776 3.759709 10.716432 10.101467 30 C 10.463305 9.965839 4.270439 11.784951 11.338937 31 C 11.808575 11.183249 5.698989 13.115595 12.546377 32 H 2.737039 3.851302 4.306125 3.966276 4.817533 33 H 4.135216 4.487857 3.620950 5.466216 5.743501 34 H 2.891718 4.126245 4.777528 4.168834 5.120369 35 H 4.553609 3.838192 4.086076 5.572334 4.988978 36 H 3.356490 2.997679 5.341056 4.137365 3.839468 37 H 4.534306 4.626660 4.294597 5.495208 5.570967 38 H 4.016370 2.898822 4.923691 5.070987 4.218222 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152501 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665864 4.780486 7.093593 4.351207 5.340949 43 H 7.572331 8.327947 2.219236 8.914219 9.580807 44 H 5.757945 4.867452 7.953626 6.318815 5.497743 45 H 9.245006 9.539569 2.743363 10.613034 10.879459 46 H 7.351402 6.614995 2.666937 8.605746 7.973217 47 H 11.249321 11.172306 4.654272 12.615552 12.549178 48 H 9.774632 8.825234 4.627522 11.002003 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036211 8.844039 0.000000 24 C 7.816079 2.537486 9.796365 0.000000 25 C 2.088503 7.657100 5.589252 7.943975 0.000000 26 C 8.863019 3.026006 11.097039 1.402629 9.064694 27 C 7.977588 3.773732 9.755374 1.402182 7.751321 28 C 9.901490 4.408749 12.200886 2.424060 9.890126 29 C 9.114535 4.955440 10.989125 2.424701 8.696939 30 C 10.019952 5.215677 12.157198 2.801043 9.726751 31 C 11.246952 6.620590 13.427235 4.229613 10.804052 32 H 4.930571 4.211797 4.837607 5.685544 6.023352 33 H 3.203504 3.816097 6.126253 4.646936 3.869983 34 H 2.644976 4.592443 5.110264 6.042208 4.134002 35 H 6.390874 4.862533 5.727422 4.886719 6.512246 36 H 6.128961 5.779471 4.315684 6.388862 6.559176 37 H 6.991044 4.636391 5.931114 5.351722 7.578699 38 H 3.677389 5.656748 5.119680 5.614995 3.141405 39 H 4.677429 7.270709 3.372761 7.413560 4.267020 40 H 5.003099 8.507863 2.161972 9.978240 6.284222 41 H 5.755411 9.427341 2.144303 9.832596 5.512393 42 H 1.081213 6.934014 5.131906 8.204497 3.148261 43 H 7.602782 1.080661 9.815387 2.947049 8.461797 44 H 3.134150 8.477148 6.176372 8.508755 1.081417 45 H 9.016598 2.729467 11.340669 2.164276 9.445035 46 H 7.369844 4.037325 8.850022 2.145964 7.037066 47 H 10.756215 5.069345 13.191302 3.407429 10.805153 48 H 9.440315 5.897364 11.142517 3.408302 8.796382 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805128 6.137531 8.072393 7.516128 8.388235 33 H 5.724718 4.959246 6.826961 6.196982 7.035122 34 H 7.067254 6.504694 8.287804 7.812293 8.621879 35 H 6.224140 4.673015 7.163246 5.859138 7.011349 36 H 7.682972 6.353530 8.740568 7.592815 8.705902 37 H 6.511229 5.540297 7.606943 6.790547 7.733326 38 H 6.937299 5.272657 7.792667 6.348991 7.540684 39 H 8.799835 7.016091 9.685937 8.091642 9.375343 40 H 11.144913 10.237297 12.381619 11.568081 12.580701 41 H 11.211658 9.485836 12.145387 10.565213 11.855814 42 H 9.183085 8.526886 10.301984 9.719799 10.551015 43 H 2.918820 4.319602 4.254082 5.319533 5.296678 44 H 9.628657 8.166216 10.342512 8.990616 10.053491 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352635 3.259403 0.000000 34 H 9.983705 2.602146 1.779799 0.000000 35 H 8.252689 3.058808 4.254767 4.738209 0.000000 36 H 9.984345 2.498502 4.713482 4.524661 1.776397 37 H 9.041627 2.475763 4.854599 4.871501 1.774394 38 H 8.708375 4.031755 2.590988 3.460237 3.479940 39 H 10.524017 4.309876 4.524475 4.584990 3.530565 40 H 13.938087 4.492686 6.144220 4.648776 6.444199 41 H 13.000194 5.796709 6.597036 6.121141 5.549550 42 H 11.824307 4.890381 3.588088 2.544640 6.823659 43 H 6.630904 5.145044 4.654735 5.372545 5.919672 44 H 11.034021 6.955118 4.763839 5.186170 7.107925 45 H 4.580170 6.837145 5.914320 7.076177 6.693357 46 H 4.596624 5.569426 4.485423 6.007416 3.808814 47 H 2.673787 8.950454 7.708613 9.122289 8.185014 48 H 2.674431 8.045496 6.697139 8.343837 6.072739 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979780 4.813903 0.000000 39 H 3.150821 4.694771 2.413515 0.000000 40 H 4.942858 6.142396 6.049008 4.950044 0.000000 41 H 4.508291 6.276448 4.768304 2.500100 4.298667 42 H 6.392826 7.164348 4.507445 5.345870 4.639841 43 H 6.815958 5.598574 6.650156 8.331183 9.347670 44 H 7.242551 8.325090 3.665314 4.650121 7.100197 45 H 7.997251 6.729857 7.455318 9.302928 11.181100 46 H 5.517869 4.921014 4.374446 6.001152 9.482346 47 H 9.728449 8.524115 8.818558 10.742197 13.283592 48 H 7.835685 7.198988 6.444937 8.069152 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217772 0.000000 43 H 10.472525 7.597200 0.000000 44 H 5.775709 4.165362 9.284000 0.000000 45 H 11.649128 9.214034 2.256000 10.091536 0.000000 46 H 8.468164 7.982835 4.790299 7.426933 4.295989 47 H 13.195832 11.109417 4.703398 11.264561 2.453585 48 H 10.510213 10.134659 6.341535 8.971621 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336910102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000665 -0.000002571 -0.000001740 2 9 0.000000403 -0.000002015 -0.000000263 3 9 -0.000000348 0.000001268 0.000000347 4 8 -0.000000379 0.000001340 0.000000666 5 7 0.000000051 -0.000000745 0.000002699 6 7 -0.000000088 -0.000000173 -0.000001198 7 7 -0.000000374 0.000000407 0.000003583 8 7 0.000000144 -0.000000873 0.000004869 9 7 -0.000000450 0.000002005 -0.000000673 10 6 -0.000000080 0.000000091 0.000000209 11 6 0.000000192 -0.000000320 -0.000001492 12 6 0.000000232 -0.000001223 0.000001185 13 6 -0.000000032 0.000000341 0.000000452 14 6 -0.000000158 0.000001076 -0.000002324 15 6 0.000000246 -0.000001046 -0.000001757 16 6 0.000000328 -0.000000577 -0.000000224 17 6 -0.000000369 0.000001769 0.000000544 18 6 0.000000561 -0.000001014 -0.000001399 19 6 -0.000000213 -0.000000399 -0.000000219 20 6 -0.000000383 0.000002075 0.000000567 21 6 0.000000199 -0.000001803 0.000003577 22 6 0.000000452 -0.000002556 -0.000001926 23 6 -0.000000072 0.000000923 0.000000654 24 6 0.000000034 -0.000000444 -0.000001407 25 6 -0.000000052 0.000000245 0.000004294 26 6 0.000000167 -0.000001166 -0.000001704 27 6 -0.000000175 0.000000947 -0.000000641 28 6 0.000000148 -0.000000529 -0.000001603 29 6 -0.000000294 0.000001673 -0.000000759 30 6 -0.000000182 0.000000801 -0.000000872 31 6 -0.000000071 0.000001646 -0.000000978 32 1 0.000000261 -0.000001232 -0.000001722 33 1 0.000000214 -0.000001261 0.000001280 34 1 0.000000410 -0.000002166 0.000000928 35 1 -0.000000290 0.000001763 -0.000002130 36 1 -0.000000220 0.000001335 -0.000002417 37 1 0.000000038 0.000000582 -0.000003567 38 1 -0.000000257 0.000001270 0.000001673 39 1 -0.000000564 0.000002582 0.000000733 40 1 0.000000310 -0.000001223 -0.000000173 41 1 -0.000000624 0.000003137 0.000000886 42 1 0.000000387 -0.000002642 0.000003276 43 1 0.000000699 -0.000003340 -0.000001988 44 1 -0.000000426 0.000001129 0.000005473 45 1 0.000000521 -0.000002308 -0.000001935 46 1 -0.000000327 0.000001630 -0.000000730 47 1 0.000000283 -0.000001176 -0.000001672 48 1 -0.000000515 0.000002765 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.87D-11 DEPred=-8.41D-12 R= 4.60D+00 Trust test= 4.60D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.64109291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13383 D5 -2.80664 -0.00000 0.00000 0.00001 0.00001 -2.80663 D6 -0.72664 0.00000 0.00000 0.00001 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00001 0.00001 1.39528 D8 3.10393 0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 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0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.523533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704243 2.570933 2 9 0 -3.564826 -1.109992 1.739308 3 9 0 -6.999542 -1.094743 -1.432836 4 8 0 -0.861946 0.278075 -1.256839 5 7 0 -2.124851 2.034350 0.723241 6 7 0 1.547887 -1.024375 0.235685 7 7 0 -1.821433 2.733853 -0.390111 8 7 0 -3.503584 3.733387 0.726718 9 7 0 8.642983 0.946315 -1.673463 10 6 0 -1.552121 -0.212988 -0.137293 11 6 0 -0.886017 -1.565469 0.263602 12 6 0 -1.425670 0.802119 1.021581 13 6 0 -3.028446 -0.454669 -0.474032 14 6 0 -0.803078 -2.517098 -0.931024 15 6 0 0.477280 -1.386063 0.874184 16 6 0 -3.962273 -0.887635 0.467553 17 6 0 -3.505733 -0.250984 -1.770248 18 6 0 2.648439 -0.970075 1.060243 19 6 0 -5.297760 -1.109821 0.177548 20 6 0 -4.837577 -0.460828 -2.112662 21 6 0 -3.129669 2.640720 1.372356 22 6 0 2.400716 -1.306914 2.367884 23 6 0 -5.712824 -0.887153 -1.126588 24 6 0 3.943322 -0.567490 0.493730 25 6 0 -2.678067 3.740847 -0.344509 26 6 0 5.121896 -0.592255 1.253807 27 6 0 4.010139 -0.145499 -0.841775 28 6 0 6.330842 -0.203737 0.702294 29 6 0 5.214314 0.244664 -1.404732 30 6 0 6.383956 0.218531 -0.633799 31 6 0 7.629348 0.619692 -1.207282 32 1 0 -1.529997 -2.010450 1.028563 33 1 0 -0.367235 1.031193 1.170279 34 1 0 -1.840337 0.404094 1.947710 35 1 0 -0.145411 -2.104216 -1.697320 36 1 0 -1.793413 -2.677836 -1.364698 37 1 0 -0.405299 -3.484068 -0.612452 38 1 0 -1.056707 1.232916 -1.319123 39 1 0 -2.797712 0.074440 -2.524077 40 1 0 -5.986095 -1.444451 0.944370 41 1 0 -5.195989 -0.299725 -3.123046 42 1 0 -3.544017 2.261814 2.296352 43 1 0 3.083540 -1.339259 3.204863 44 1 0 -2.698164 4.503512 -1.110930 45 1 0 5.101938 -0.923742 2.286711 46 1 0 3.099315 -0.127522 -1.429611 47 1 0 7.236923 -0.227495 1.298197 48 1 0 5.255670 0.571086 -2.438489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601758 4.267222 6.291716 0.000000 5 N 5.064519 3.604554 6.180818 2.932601 0.000000 6 N 2.560083 5.329920 8.709045 3.119503 4.804426 7 N 5.922075 4.727472 6.523667 2.775370 1.349415 8 N 7.145095 4.948475 6.340050 4.780370 2.188069 9 N 9.346512 12.841573 15.776958 9.537494 11.084866 10 C 3.853949 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662103 2.957582 6.378895 2.404912 1.447845 13 C 5.010131 2.369816 4.135046 2.417317 2.906056 14 C 3.915738 4.091195 6.377388 2.814714 5.019897 15 C 1.747558 4.142859 7.830076 3.017307 4.300360 16 C 5.223599 1.350839 3.588785 3.734225 3.461141 17 C 6.249761 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251829 9.965667 4.387431 5.650172 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946293 3.793660 6.066194 4.199681 1.341154 22 C 1.711045 6.001798 10.141762 5.127940 5.860858 23 C 7.489518 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630076 11.123665 5.183635 6.606434 25 C 7.063481 5.353436 6.575906 4.015150 2.087647 26 C 4.700494 8.715670 12.425772 6.547303 7.726312 27 C 4.971126 8.060541 11.066322 4.908044 6.696201 28 C 6.074675 9.991043 13.529664 7.470378 8.746898 29 C 6.288425 9.423024 12.287111 6.078152 7.848222 30 C 6.761767 10.313819 13.471495 7.272883 8.805598 31 C 8.186359 11.704004 14.730736 8.498307 10.043533 32 H 2.768742 2.335918 6.067365 3.302529 4.099693 33 H 3.269579 3.890123 7.435275 2.588982 2.072530 34 H 3.396693 2.304289 6.347598 3.352948 2.058642 35 H 4.379237 4.948868 6.933116 2.526412 5.187006 36 H 4.785427 3.902678 5.441930 3.101077 5.164692 37 H 3.825420 4.598872 7.061582 3.844149 5.932442 38 H 5.198035 4.597160 6.383433 0.976489 2.440180 39 H 6.457641 4.490856 4.495906 2.322617 3.852151 40 H 6.933473 2.570279 2.607772 5.836893 5.201939 41 H 8.350778 5.192275 2.596473 4.753999 5.447359 42 H 5.850977 3.417572 6.092123 4.873796 2.130833 43 H 2.446576 6.811842 11.101197 6.171662 6.683339 44 H 7.998401 6.355028 7.067244 4.609479 3.128838 45 H 4.431603 8.686031 12.661362 7.040527 7.963744 46 H 4.900507 7.444331 10.145069 3.985718 6.049824 47 H 6.774614 10.846712 14.521970 8.507379 9.648281 48 H 7.112146 9.903594 12.408729 6.237578 8.161481 6 7 8 9 10 6 N 0.000000 7 N 5.086081 0.000000 8 N 6.956635 2.253000 0.000000 9 N 7.607158 10.693283 12.691247 0.000000 10 C 3.226068 2.969902 4.486491 10.375160 0.000000 11 C 2.493481 4.448204 5.928239 10.043063 1.560005 12 C 3.577115 2.425098 3.605136 10.424098 1.545775 13 C 4.665949 3.410366 4.382621 11.816245 1.533407 14 C 3.019349 5.376070 7.007811 10.088335 2.549510 15 C 1.297959 4.884285 6.486740 8.866183 2.552971 16 C 5.516731 4.293479 4.650958 12.916648 2.574843 17 C 5.491901 3.694712 4.702134 12.207956 2.546485 18 C 1.376248 5.983508 7.751206 6.861506 4.433055 19 C 6.846427 5.213532 5.193970 14.212609 3.864356 20 C 6.826893 4.719141 5.237658 13.560916 3.841579 21 C 6.050163 2.196917 1.323096 12.277758 3.593236 22 C 2.313746 6.462266 7.934660 7.770162 4.805987 23 C 7.388677 5.366285 5.446548 14.482745 4.329510 24 C 2.452231 6.701675 8.602804 5.392138 5.542901 25 C 6.395518 1.322852 1.352428 11.736341 4.116249 26 C 3.741235 7.872438 9.663742 4.830544 6.827994 27 C 2.827724 6.519348 8.600114 4.831875 5.607101 28 C 4.875226 8.733979 10.593276 3.508965 7.927553 29 C 4.212377 7.531750 9.628916 3.510029 6.899311 30 C 5.068371 8.585723 10.581525 2.591095 7.963294 31 C 6.462915 9.718781 11.720820 1.162525 9.281034 32 H 3.327817 4.960442 6.080939 10.933111 2.142564 33 H 2.960830 2.729205 4.163567 9.448709 2.159094 34 H 4.056059 3.300537 3.916810 11.104364 2.193421 35 H 2.787441 5.284388 7.157576 9.302805 2.826528 36 H 4.057025 5.498817 6.957190 11.052066 2.764095 37 H 3.253362 6.381020 7.967710 10.130422 3.498706 38 H 3.781097 1.923716 4.052781 9.710390 1.932044 39 H 5.263830 3.546746 4.945081 11.505356 2.707554 40 H 7.578891 6.048428 5.746325 15.052533 4.727222 41 H 7.568755 5.297089 5.826741 13.970363 4.711690 42 H 6.401005 3.226019 2.151956 12.884601 4.001864 43 H 3.357589 7.319347 8.675434 7.741403 5.824762 44 H 7.099285 2.102362 2.149127 11.899231 4.950429 45 H 4.104645 8.275050 9.908453 5.631971 7.117406 46 H 2.446320 5.786345 7.946990 5.651977 4.828379 47 H 5.842010 9.678522 11.461836 3.490787 8.905512 48 H 4.841937 7.678464 9.835814 3.492843 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819906 4.485912 17 C 3.567538 3.637306 1.396233 3.625454 4.913840 18 C 3.671718 4.443032 5.903106 4.274505 2.218467 19 C 4.436045 4.400113 2.450218 4.838546 5.823461 20 C 4.741486 4.802044 2.440923 4.679925 6.166443 21 C 4.894419 2.531227 3.605666 6.109147 5.428926 22 C 3.911198 4.571847 6.186971 4.755170 2.436598 23 C 5.068611 5.084090 2.796205 5.176928 6.524523 24 C 4.936743 5.566015 7.039520 5.325336 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166252 6.698420 8.332612 6.601805 4.727230 27 C 5.216369 5.823923 7.054962 5.366516 4.118810 28 C 7.357297 7.827973 9.436259 7.675427 5.974247 29 C 6.578294 7.091342 8.324564 6.637826 5.503837 30 C 7.539263 8.004443 9.437798 7.695808 6.303773 31 C 8.913465 9.327081 10.736874 9.001198 7.714118 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761544 1.089995 2.830885 4.230412 3.119050 35 H 2.164246 4.180702 3.539679 1.090966 2.741555 36 H 2.170735 4.235523 2.694636 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718577 38 H 3.219489 2.408446 2.729446 3.778565 3.744698 39 H 3.756997 3.870879 2.129760 3.637644 4.940326 40 H 5.146736 5.084341 3.426255 5.615278 6.464021 41 H 5.625598 5.710280 3.426299 5.386963 7.024526 42 H 5.083810 2.871087 3.914092 6.384881 5.612521 43 H 4.945662 5.448412 7.188403 5.796436 3.496690 44 H 6.481183 4.457258 5.009818 7.274111 6.979342 45 H 6.352982 6.869411 8.599120 6.910992 4.857616 46 H 4.562623 5.229537 6.210443 4.602970 3.710318 47 H 8.297151 8.727952 10.419703 8.651782 6.871305 48 H 7.041767 7.527667 8.575421 6.965469 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811946 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736467 4.287113 6.820688 4.493857 4.968089 22 C 6.653922 7.288708 1.372862 8.006432 8.554767 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912118 7.791931 1.469603 9.262380 9.160177 25 C 4.871497 4.318852 7.248295 5.537538 5.044197 26 C 9.122914 9.148626 2.509622 10.487871 10.513871 27 C 8.113226 7.573738 2.480287 9.413071 8.944085 28 C 10.318480 10.142677 3.778292 11.675647 11.520575 29 C 9.433838 8.741767 3.759709 10.716433 10.101455 30 C 10.463318 9.965837 4.270439 11.784960 11.338931 31 C 11.808589 11.183248 5.698989 13.115604 12.546372 32 H 2.737044 3.851310 4.306125 3.966282 4.817541 33 H 4.135217 4.487855 3.620977 5.466217 5.743500 34 H 2.891719 4.126243 4.777557 4.168835 5.120367 35 H 4.553589 3.838170 4.086078 5.572311 4.988953 36 H 3.356474 2.997686 5.341052 4.137347 3.839467 37 H 4.534306 4.626663 4.294577 5.495208 5.570969 38 H 4.016374 2.898828 4.923683 5.070993 4.218229 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841887 2.165503 8.915398 3.400079 1.084108 42 H 3.665852 4.780465 7.093629 4.351191 5.340925 43 H 7.572338 8.327940 2.219235 8.914228 9.580804 44 H 5.757955 4.867453 7.953635 6.318828 5.497747 45 H 9.245028 9.539576 2.743360 10.613053 10.879464 46 H 7.351396 6.614978 2.666938 8.605738 7.973199 47 H 11.249344 11.172312 4.654270 12.615571 12.549181 48 H 9.774631 8.825221 4.627522 11.001999 10.151091 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036200 8.844042 0.000000 24 C 7.816124 2.537485 9.796366 0.000000 25 C 2.088504 7.657089 5.589257 7.944005 0.000000 26 C 8.863098 3.026008 11.097045 1.402628 9.064757 27 C 7.977608 3.773729 9.755367 1.402182 7.751326 28 C 9.901575 4.408750 12.200892 2.424060 9.890197 29 C 9.114568 4.955437 10.989119 2.424701 8.696957 30 C 10.020016 5.215676 12.157199 2.801044 9.726801 31 C 11.247022 6.620589 13.427235 4.229613 10.804109 32 H 4.930570 4.211799 4.837615 5.685543 6.023355 33 H 3.203506 3.816092 6.126253 4.646978 3.869981 34 H 2.644977 4.592454 5.110263 6.042247 4.134003 35 H 6.390862 4.862545 5.727396 4.886714 6.512235 36 H 6.128955 5.779474 4.315672 6.388853 6.559184 37 H 6.991042 4.636392 5.931115 5.351689 7.578698 38 H 3.677382 5.656724 5.119687 5.614996 3.141401 39 H 4.677412 7.270700 3.372761 7.413553 4.267010 40 H 5.003096 8.507874 2.161973 9.978250 6.284233 41 H 5.755392 9.427336 2.144303 9.832587 5.512388 42 H 1.081213 6.934031 5.131885 8.204550 3.148262 43 H 7.602781 1.080661 9.815391 2.947048 8.461775 44 H 3.134151 8.477132 6.176382 8.508779 1.081417 45 H 9.016695 2.729470 11.340681 2.164275 9.445115 46 H 7.369831 4.037322 8.850009 2.145964 7.037035 47 H 10.756318 5.069346 13.191311 3.407429 10.805242 48 H 9.440330 5.897361 11.142505 3.408302 8.796381 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805123 6.137532 8.072388 7.516129 8.388233 33 H 5.724781 4.959270 6.827027 6.197015 7.035176 34 H 7.067312 6.504717 8.287864 7.812323 8.621927 35 H 6.224123 4.673021 7.163228 5.859138 7.011339 36 H 7.682950 6.353534 8.740546 7.592816 8.705890 37 H 6.511175 5.540282 7.606887 6.790523 7.733284 38 H 6.937315 5.272647 7.792687 6.348990 7.540697 39 H 8.799834 7.016077 9.685936 8.091630 9.375337 40 H 11.144930 10.237298 12.381637 11.568084 12.580711 41 H 11.211653 9.485819 12.145381 10.565196 11.855803 42 H 9.183172 8.526913 10.302077 9.719839 10.551087 43 H 2.918824 4.319598 4.254084 5.319528 5.296676 44 H 9.628715 8.166215 10.342578 8.990629 10.053537 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352692 3.259400 0.000000 34 H 9.983756 2.602146 1.779798 0.000000 35 H 8.252678 3.058808 4.254776 4.738211 0.000000 36 H 9.984332 2.498497 4.713490 4.524660 1.776397 37 H 9.041583 2.475767 4.854602 4.871506 1.774393 38 H 8.708392 4.031755 2.590981 3.460234 3.479934 39 H 10.524011 4.309885 4.524473 4.584988 3.530547 40 H 13.938098 4.492689 6.144220 4.648777 6.444176 41 H 13.000182 5.796717 6.597033 6.121138 5.549524 42 H 11.824385 4.890378 3.588093 2.544641 6.823646 43 H 6.630903 5.145047 4.654721 5.372549 5.919687 44 H 11.034076 6.955123 4.763837 5.186171 7.107915 45 H 4.580172 6.837136 5.914393 7.076246 6.693332 46 H 4.596625 5.569431 4.485422 6.007418 3.808836 47 H 2.673788 8.950448 7.708689 9.122359 8.184990 48 H 2.674430 8.045499 6.697161 8.343857 6.072747 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979798 4.813902 0.000000 39 H 3.150840 4.694776 2.413520 0.000000 40 H 4.942835 6.142395 6.049014 4.950044 0.000000 41 H 4.508295 6.276450 4.768310 2.500099 4.298667 42 H 6.392811 7.164345 4.507438 5.345849 4.639828 43 H 6.815963 5.598580 6.650126 8.331171 9.347683 44 H 7.242564 8.325090 3.665313 4.650115 7.100213 45 H 7.997218 6.729790 7.455341 9.302930 11.181122 46 H 5.517889 4.921023 4.374415 6.001130 9.482339 47 H 9.728420 8.524049 8.818586 10.742199 13.283614 48 H 7.835694 7.198976 6.444928 8.069135 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217746 0.000000 43 H 10.472520 7.597212 0.000000 44 H 5.775710 4.165363 9.283972 0.000000 45 H 11.649127 9.214141 2.256011 10.091612 0.000000 46 H 8.468142 7.982830 4.790293 7.426896 4.295988 47 H 13.195829 11.109529 4.703402 11.264647 2.453586 48 H 10.510190 10.134681 6.341529 8.971614 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332423125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 2758 1905. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3061 1959. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000518 -0.000002965 -0.000002121 2 9 0.000000391 -0.000001969 -0.000000512 3 9 -0.000000171 0.000001260 0.000000462 4 8 -0.000000131 0.000001244 0.000000448 5 7 0.000000112 -0.000000964 0.000002657 6 7 0.000000330 -0.000000260 -0.000001527 7 7 0.000000058 0.000000164 0.000003232 8 7 -0.000000218 -0.000000917 0.000004773 9 7 -0.000000286 0.000002139 -0.000000775 10 6 0.000000038 0.000000053 0.000000159 11 6 0.000000007 -0.000000363 -0.000001245 12 6 0.000000096 -0.000001006 0.000001347 13 6 -0.000000192 0.000000424 -0.000000064 14 6 -0.000000041 0.000000745 -0.000002565 15 6 0.000000188 -0.000000827 -0.000001053 16 6 -0.000000114 -0.000000772 0.000000316 17 6 -0.000000328 0.000001714 0.000000623 18 6 -0.000000145 -0.000001159 -0.000001606 19 6 0.000000520 -0.000000385 0.000000401 20 6 -0.000000485 0.000002059 0.000000682 21 6 0.000000304 -0.000001424 0.000003574 22 6 0.000000671 -0.000002332 -0.000001636 23 6 -0.000000380 0.000001083 -0.000000107 24 6 0.000000275 -0.000000368 -0.000001234 25 6 -0.000000317 0.000000240 0.000005068 26 6 0.000000435 -0.000001219 -0.000001472 27 6 -0.000000176 0.000001102 -0.000001287 28 6 0.000000146 -0.000000611 -0.000001203 29 6 -0.000000337 0.000001627 -0.000000743 30 6 -0.000000063 0.000000982 -0.000001248 31 6 -0.000000536 0.000001361 -0.000000680 32 1 0.000000326 -0.000001081 -0.000001747 33 1 0.000000212 -0.000001324 0.000001261 34 1 0.000000383 -0.000002170 0.000000891 35 1 -0.000000273 0.000001816 -0.000002112 36 1 -0.000000154 0.000001428 -0.000002341 37 1 -0.000000076 0.000000673 -0.000003499 38 1 -0.000000392 0.000001451 0.000001556 39 1 -0.000000497 0.000002564 0.000000803 40 1 0.000000154 -0.000001252 -0.000000212 41 1 -0.000000677 0.000003126 0.000000841 42 1 0.000000427 -0.000002514 0.000003214 43 1 0.000000743 -0.000003328 -0.000001992 44 1 -0.000000340 0.000001014 0.000005448 45 1 0.000000505 -0.000002258 -0.000002031 46 1 -0.000000251 0.000001586 -0.000000644 47 1 0.000000294 -0.000001145 -0.000001666 48 1 -0.000000556 0.000002758 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005448 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000077 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= 8.87D-11 DEPred=-1.52D-11 R=-5.82D+00 Trust test=-5.82D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.65136530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43945 0.56055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 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0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.742475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704285 2.570919 2 9 0 -3.564820 -1.109982 1.739312 3 9 0 -6.999552 -1.094724 -1.432814 4 8 0 -0.861948 0.278064 -1.256852 5 7 0 -2.124834 2.034348 0.723235 6 7 0 1.547883 -1.024379 0.235681 7 7 0 -1.821423 2.733846 -0.390123 8 7 0 -3.503557 3.733393 0.726722 9 7 0 8.642973 0.946354 -1.673444 10 6 0 -1.552119 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263593 12 6 0 -1.425657 0.802113 1.021571 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803085 -2.517108 -0.931033 15 6 0 0.477277 -1.386078 0.874176 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505740 -0.250986 -1.770247 18 6 0 2.648435 -0.970088 1.060239 19 6 0 -5.297761 -1.109807 0.177561 20 6 0 -4.837587 -0.460823 -2.112654 21 6 0 -3.129640 2.640726 1.372359 22 6 0 2.400714 -1.306947 2.367875 23 6 0 -5.712831 -0.887140 -1.126575 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678051 3.740845 -0.344513 26 6 0 5.121885 -0.592226 1.253819 27 6 0 4.010138 -0.145518 -0.841779 28 6 0 6.330830 -0.203699 0.702311 29 6 0 5.214313 0.244655 -1.404732 30 6 0 6.383949 0.218550 -0.633788 31 6 0 7.629339 0.619722 -1.207266 32 1 0 -1.530003 -2.010456 1.028554 33 1 0 -0.367220 1.031181 1.170263 34 1 0 -1.840321 0.404091 1.947702 35 1 0 -0.145411 -2.104231 -1.697326 36 1 0 -1.793420 -2.677835 -1.364712 37 1 0 -0.405318 -3.484081 -0.612459 38 1 0 -1.056708 1.232904 -1.319139 39 1 0 -2.797720 0.074431 -2.524080 40 1 0 -5.986096 -1.444431 0.944386 41 1 0 -5.196002 -0.299722 -3.123037 42 1 0 -3.543980 2.261825 2.296361 43 1 0 3.083539 -1.339306 3.204853 44 1 0 -2.698151 4.503507 -1.110937 45 1 0 5.101923 -0.923695 2.286729 46 1 0 3.099319 -0.127563 -1.429622 47 1 0 7.236906 -0.227433 1.298221 48 1 0 5.255673 0.571062 -2.438493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119502 4.804411 7 N 5.922095 4.727466 6.523662 2.775370 1.349415 8 N 7.145109 4.948472 6.340055 4.780373 2.188069 9 N 9.346512 12.841558 15.776960 9.537488 11.084830 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251819 9.965666 4.387435 5.650159 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127950 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123665 5.183635 6.606413 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715653 12.425769 6.547299 7.726276 27 C 4.971126 8.060534 11.066327 4.908047 6.696190 28 C 6.074675 9.991026 13.529662 7.470372 8.746859 29 C 6.288426 9.423015 12.287116 6.078152 7.848205 30 C 6.761767 10.313806 13.471496 7.272878 8.805567 31 C 8.186359 11.703990 14.730737 8.498302 10.043499 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933132 2.526415 5.187009 36 H 4.785421 3.902690 5.441938 3.101066 5.164690 37 H 3.825406 4.598872 7.061581 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850985 3.417575 6.092138 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171674 6.683346 44 H 7.998421 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040522 7.963702 46 H 4.900507 7.444329 10.145077 3.985726 6.049828 47 H 6.774614 10.846692 14.521965 8.507371 9.648235 48 H 7.112147 9.903588 12.408737 6.237580 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693252 12.691201 0.000000 10 C 3.226062 2.969900 4.486493 10.375149 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577099 2.425098 3.605136 10.424069 1.545775 13 C 4.665947 3.410362 4.382625 11.816239 1.533407 14 C 3.019356 5.376069 7.007815 10.088347 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650958 12.916639 2.574844 17 C 5.491902 3.694710 4.702142 12.207957 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212603 3.864356 20 C 6.826895 4.719138 5.237666 13.560919 3.841579 21 C 6.050145 2.196917 1.323096 12.277713 3.593239 22 C 2.313746 6.462276 7.934660 7.770162 4.805990 23 C 7.388677 5.366280 5.446552 14.482744 4.329510 24 C 2.452232 6.701661 8.602780 5.392137 5.542896 25 C 6.395507 1.322852 1.352428 11.736303 4.116249 26 C 3.741237 7.872410 9.663698 4.830544 6.827984 27 C 2.827723 6.519344 8.600103 4.831874 5.607098 28 C 4.875227 8.733946 10.593227 3.508965 7.927542 29 C 4.212376 7.531739 9.628897 3.510028 6.899306 30 C 5.068370 8.585698 10.581487 2.591095 7.963285 31 C 6.462915 9.718752 11.720777 1.162525 9.281024 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960809 2.729208 4.163567 9.448674 2.159093 34 H 4.056041 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157585 9.302813 2.826532 36 H 4.057028 5.498809 6.957192 11.052075 2.764092 37 H 3.253378 6.381019 7.967712 10.130450 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263832 3.546747 4.945091 11.505359 2.707553 40 H 7.578888 6.048421 5.746324 15.052526 4.727222 41 H 7.568759 5.297088 5.826752 13.970371 4.711690 42 H 6.400985 3.226019 2.151955 12.884550 4.001868 43 H 3.357589 7.319363 8.675439 7.741404 5.824767 44 H 7.099275 2.102362 2.149127 11.899195 4.950428 45 H 4.104648 8.275015 9.908400 5.631970 7.117394 46 H 2.446317 5.786357 7.946998 5.651977 4.828382 47 H 5.842012 9.678482 11.461776 3.490787 8.905499 48 H 4.841936 7.678460 9.835804 3.492842 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571847 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565996 7.039517 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698390 8.332605 6.601819 4.727231 27 C 5.216368 5.823912 7.054963 5.366518 4.118810 28 C 7.357299 7.827942 9.436251 7.675442 5.974248 29 C 6.578294 7.091326 8.324563 6.637831 5.503837 30 C 7.539263 8.004417 9.437793 7.695819 6.303773 31 C 8.913465 9.327053 10.736868 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612515 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352986 6.869377 8.599111 6.911011 4.857618 46 H 4.562620 5.229536 6.210448 4.602963 3.710317 47 H 8.297153 8.727915 10.419693 8.651800 6.871307 48 H 7.041765 7.527655 8.575422 6.965470 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287123 6.820671 4.493861 4.968099 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791933 1.469603 9.262375 9.160180 25 C 4.871493 4.318854 7.248288 5.537533 5.044198 26 C 9.122904 9.148624 2.509623 10.487862 10.513871 27 C 8.113225 7.573744 2.480287 9.413071 8.944092 28 C 10.318469 10.142676 3.778293 11.675638 11.520576 29 C 9.433835 8.741772 3.759709 10.716432 10.101462 30 C 10.463311 9.965838 4.270439 11.784955 11.338935 31 C 11.808580 11.183249 5.698989 13.115599 12.546375 32 H 2.737041 3.851306 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620961 5.466217 5.743501 34 H 2.891718 4.126244 4.777540 4.168834 5.120368 35 H 4.553601 3.838183 4.086077 5.572324 4.988968 36 H 3.356483 2.997682 5.341054 4.137358 3.839468 37 H 4.534306 4.626661 4.294588 5.495208 5.570967 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780479 7.093607 4.351202 5.340940 43 H 7.572334 8.327944 2.219235 8.914222 9.580806 44 H 5.757949 4.867453 7.953630 6.318821 5.497745 45 H 9.245016 9.539573 2.743362 10.613042 10.879461 46 H 7.351398 6.614987 2.666938 8.605742 7.973209 47 H 11.249331 11.172309 4.654271 12.615560 12.549180 48 H 9.774631 8.825229 4.627522 11.002001 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816097 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943987 0.000000 26 C 8.863053 3.026007 11.097042 1.402629 9.064721 27 C 7.977594 3.773731 9.755370 1.402182 7.751320 28 C 9.901526 4.408750 12.200889 2.424060 9.890157 29 C 9.114546 4.955439 10.989123 2.424701 8.696943 30 C 10.019977 5.215677 12.157198 2.801044 9.726771 31 C 11.246980 6.620589 13.427235 4.229613 10.804075 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646953 3.869982 34 H 2.644976 4.592448 5.110263 6.042224 4.134002 35 H 6.390869 4.862538 5.727411 4.886717 6.512241 36 H 6.128959 5.779472 4.315679 6.388859 6.559180 37 H 6.991044 4.636391 5.931114 5.351708 7.578699 38 H 3.677386 5.656738 5.119683 5.614996 3.141403 39 H 4.677422 7.270705 3.372761 7.413557 4.267016 40 H 5.003099 8.507867 2.161972 9.978244 6.284227 41 H 5.755404 9.427339 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131899 8.204518 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461788 44 H 3.134150 8.477142 6.176377 8.508765 1.081417 45 H 9.016641 2.729468 11.340674 2.164275 9.445071 46 H 7.369834 4.037324 8.850016 2.145964 7.037048 47 H 10.756259 5.069346 13.191306 3.407429 10.805192 48 H 9.440317 5.897363 11.142512 3.408302 8.796377 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724745 4.959254 6.826989 6.196994 7.035143 34 H 7.067279 6.504702 8.287830 7.812304 8.621898 35 H 6.224132 4.673019 7.163238 5.859139 7.011345 36 H 7.682962 6.353532 8.740559 7.592817 8.705897 37 H 6.511205 5.540293 7.606919 6.790539 7.733309 38 H 6.937307 5.272651 7.792676 6.348989 7.540689 39 H 8.799835 7.016085 9.685937 8.091637 9.375340 40 H 11.144920 10.237297 12.381626 11.568082 12.580705 41 H 11.211656 9.485829 12.145385 10.565206 11.855810 42 H 9.183122 8.526894 10.302023 9.719813 10.551043 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628683 8.166212 10.342540 8.990618 10.053509 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352658 3.259402 0.000000 34 H 9.983726 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254771 4.738210 0.000000 36 H 9.984340 2.498500 4.713485 4.524661 1.776397 37 H 9.041610 2.475765 4.854600 4.871503 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530558 40 H 13.938091 4.492687 6.144220 4.648776 6.444190 41 H 13.000190 5.796712 6.597035 6.121140 5.549539 42 H 11.824338 4.890381 3.588090 2.544640 6.823654 43 H 6.630904 5.145045 4.654729 5.372547 5.919678 44 H 11.034043 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837141 5.914353 7.076207 6.693345 46 H 4.596624 5.569428 4.485419 6.007414 3.808826 47 H 2.673788 8.950452 7.708646 9.122319 8.185003 48 H 2.674431 8.045498 6.697145 8.343843 6.072744 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150829 4.694773 2.413517 0.000000 40 H 4.942849 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345862 4.639838 43 H 6.815960 5.598576 6.650144 8.331179 9.347675 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997236 6.729827 7.455330 9.302930 11.181110 46 H 5.517879 4.921021 4.374430 6.001142 9.482342 47 H 9.728436 8.524086 8.818571 10.742199 13.283601 48 H 7.835690 7.198986 6.444931 8.069145 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649128 9.214081 2.256005 10.091571 0.000000 46 H 8.468155 7.982828 4.790296 7.426912 4.295989 47 H 13.195832 11.109465 4.703400 11.264599 2.453585 48 H 10.510203 10.134664 6.341532 8.971613 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334942614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000000 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3268 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3551 3033. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000591 -0.000002723 -0.000001859 2 9 0.000000413 -0.000002006 -0.000000313 3 9 -0.000000237 0.000001269 0.000000399 4 8 -0.000000268 0.000001271 0.000000578 5 7 0.000000090 -0.000000914 0.000002754 6 7 0.000000155 -0.000000244 -0.000001322 7 7 -0.000000119 0.000000372 0.000003343 8 7 0.000000064 -0.000000974 0.000004790 9 7 -0.000000424 0.000002037 -0.000000698 10 6 -0.000000014 0.000000075 0.000000174 11 6 0.000000099 -0.000000341 -0.000001406 12 6 0.000000202 -0.000001183 0.000001226 13 6 -0.000000052 0.000000387 0.000000276 14 6 -0.000000111 0.000000943 -0.000002421 15 6 0.000000218 -0.000000935 -0.000001475 16 6 0.000000075 -0.000000661 -0.000000049 17 6 -0.000000371 0.000001755 0.000000541 18 6 0.000000265 -0.000001048 -0.000001517 19 6 0.000000082 -0.000000390 -0.000000002 20 6 -0.000000460 0.000002057 0.000000631 21 6 0.000000132 -0.000001517 0.000003556 22 6 0.000000553 -0.000002453 -0.000001838 23 6 -0.000000201 0.000000977 0.000000371 24 6 0.000000117 -0.000000415 -0.000001339 25 6 -0.000000256 0.000000286 0.000004694 26 6 0.000000204 -0.000001200 -0.000001639 27 6 -0.000000203 0.000000995 -0.000000831 28 6 0.000000143 -0.000000618 -0.000001302 29 6 -0.000000458 0.000001659 -0.000000818 30 6 -0.000000226 0.000000837 -0.000000974 31 6 0.000000009 0.000001623 -0.000000978 32 1 0.000000285 -0.000001174 -0.000001725 33 1 0.000000227 -0.000001278 0.000001273 34 1 0.000000389 -0.000002167 0.000000925 35 1 -0.000000283 0.000001787 -0.000002123 36 1 -0.000000195 0.000001372 -0.000002386 37 1 -0.000000007 0.000000620 -0.000003539 38 1 -0.000000325 0.000001361 0.000001639 39 1 -0.000000525 0.000002587 0.000000758 40 1 0.000000258 -0.000001236 -0.000000196 41 1 -0.000000641 0.000003137 0.000000867 42 1 0.000000408 -0.000002605 0.000003245 43 1 0.000000713 -0.000003331 -0.000001987 44 1 -0.000000376 0.000001058 0.000005474 45 1 0.000000529 -0.000002298 -0.000001979 46 1 -0.000000279 0.000001631 -0.000000691 47 1 0.000000323 -0.000001173 -0.000001680 48 1 -0.000000509 0.000002786 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000032 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=-1.74D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.67100814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56481 0.43519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 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-0.00000 -3.14012 D97 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 -0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.079686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704272 2.570925 2 9 0 -3.564822 -1.109983 1.739311 3 9 0 -6.999548 -1.094732 -1.432821 4 8 0 -0.861946 0.278067 -1.256848 5 7 0 -2.124839 2.034349 0.723235 6 7 0 1.547884 -1.024377 0.235683 7 7 0 -1.821427 2.733848 -0.390121 8 7 0 -3.503567 3.733391 0.726718 9 7 0 8.642976 0.946343 -1.673450 10 6 0 -1.552120 -0.212992 -0.137299 11 6 0 -0.886019 -1.565475 0.263597 12 6 0 -1.425661 0.802116 1.021573 13 6 0 -3.028446 -0.454669 -0.474033 14 6 0 -0.803083 -2.517106 -0.931027 15 6 0 0.477279 -1.386073 0.874180 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505737 -0.250987 -1.770248 18 6 0 2.648436 -0.970084 1.060241 19 6 0 -5.297760 -1.109811 0.177557 20 6 0 -4.837583 -0.460827 -2.112657 21 6 0 -3.129649 2.640725 1.372357 22 6 0 2.400716 -1.306936 2.367879 23 6 0 -5.712829 -0.887145 -1.126579 24 6 0 3.943319 -0.567491 0.493732 25 6 0 -2.678057 3.740846 -0.344515 26 6 0 5.121890 -0.592244 1.253813 27 6 0 4.010137 -0.145503 -0.841775 28 6 0 6.330835 -0.203719 0.702303 29 6 0 5.214312 0.244667 -1.404729 30 6 0 6.383951 0.218545 -0.633792 31 6 0 7.629341 0.619714 -1.207271 32 1 0 -1.530001 -2.010452 1.028559 33 1 0 -0.367224 1.031186 1.170267 34 1 0 -1.840326 0.404093 1.947704 35 1 0 -0.145410 -2.104230 -1.697321 36 1 0 -1.793418 -2.677836 -1.364705 37 1 0 -0.405314 -3.484078 -0.612452 38 1 0 -1.056708 1.232907 -1.319136 39 1 0 -2.797717 0.074431 -2.524080 40 1 0 -5.986096 -1.444436 0.944381 41 1 0 -5.195997 -0.299726 -3.123041 42 1 0 -3.543992 2.261823 2.296357 43 1 0 3.083540 -1.339289 3.204857 44 1 0 -2.698156 4.503507 -1.110938 45 1 0 5.101931 -0.923726 2.286718 46 1 0 3.099315 -0.127535 -1.429614 47 1 0 7.236915 -0.227468 1.298209 48 1 0 5.255669 0.571085 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709044 3.119502 4.804416 7 N 5.922091 4.727467 6.523663 2.775371 1.349415 8 N 7.145106 4.948471 6.340053 4.780373 2.188069 9 N 9.346512 12.841563 15.776959 9.537489 11.084841 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091199 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387433 5.650163 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946303 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127947 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123665 5.183635 6.606419 25 C 7.063495 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715660 12.425770 6.547302 7.726292 27 C 4.971126 8.060535 11.066324 4.908043 6.696188 28 C 6.074675 9.991032 13.529663 7.470375 8.746875 29 C 6.288426 9.423017 12.287113 6.078149 7.848205 30 C 6.761767 10.313810 13.471495 7.272879 8.805576 31 C 8.186358 11.703994 14.730736 8.498303 10.043509 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269595 3.890121 7.435275 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948873 6.933128 2.526416 5.187010 36 H 4.785423 3.902686 5.441934 3.101069 5.164690 37 H 3.825409 4.598870 7.061579 3.844150 5.932442 38 H 5.198050 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417573 6.092134 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171670 6.683345 44 H 7.998416 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686020 12.661358 7.040525 7.963723 46 H 4.900507 7.444327 10.145073 3.985718 6.049817 47 H 6.774614 10.846700 14.521967 8.507375 9.648256 48 H 7.112147 9.903587 12.408733 6.237575 8.161466 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956625 2.253001 0.000000 9 N 7.607158 10.693261 12.691215 0.000000 10 C 3.226064 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577104 2.425098 3.605136 10.424078 1.545775 13 C 4.665948 3.410363 4.382623 11.816240 1.533407 14 C 3.019354 5.376070 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650957 12.916642 2.574844 17 C 5.491901 3.694711 4.702139 12.207956 2.546485 18 C 1.376248 5.983505 7.751197 6.861506 4.433053 19 C 6.846425 5.213527 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237663 13.560918 3.841579 21 C 6.050151 2.196917 1.323096 12.277726 3.593238 22 C 2.313746 6.462274 7.934661 7.770162 4.805989 23 C 7.388677 5.366281 5.446550 14.482744 4.329510 24 C 2.452232 6.701666 8.602788 5.392137 5.542897 25 C 6.395511 1.322853 1.352428 11.736315 4.116249 26 C 3.741236 7.872424 9.663718 4.830544 6.827989 27 C 2.827724 6.519340 8.600101 4.831874 5.607097 28 C 4.875227 8.733961 10.593248 3.508965 7.927547 29 C 4.212376 7.531737 9.628898 3.510028 6.899306 30 C 5.068370 8.585706 10.581500 2.591095 7.963287 31 C 6.462915 9.718761 11.720791 1.162525 9.281027 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960816 2.729207 4.163567 9.448684 2.159093 34 H 4.056047 3.300537 3.916810 11.104342 2.193421 35 H 2.787441 5.284392 7.157584 9.302811 2.826532 36 H 4.057027 5.498811 6.957190 11.052072 2.764092 37 H 3.253375 6.381020 7.967711 10.130445 3.498705 38 H 3.781097 1.923717 4.052784 9.710383 1.932044 39 H 5.263831 3.546747 4.945088 11.505357 2.707553 40 H 7.578889 6.048423 5.746322 15.052528 4.727222 41 H 7.568757 5.297089 5.826749 13.970368 4.711690 42 H 6.400991 3.226019 2.151955 12.884565 4.001867 43 H 3.357589 7.319359 8.675439 7.741403 5.824765 44 H 7.099279 2.102362 2.149127 11.899206 4.950428 45 H 4.104646 8.275034 9.908427 5.631971 7.117400 46 H 2.446319 5.786342 7.946984 5.651977 4.828377 47 H 5.842011 9.678502 11.461803 3.490787 8.905505 48 H 4.841937 7.678452 9.835798 3.492842 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755168 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524523 24 C 4.936744 5.566002 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698403 8.332608 6.601812 4.727230 27 C 5.216369 5.823911 7.054961 5.366521 4.118811 28 C 7.357298 7.827954 9.436254 7.675436 5.974247 29 C 6.578294 7.091328 8.324562 6.637832 5.503837 30 C 7.539263 8.004425 9.437794 7.695816 6.303773 31 C 8.913465 9.327062 10.736870 9.001207 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352984 6.869394 8.599116 6.911001 4.857616 46 H 4.562622 5.229529 6.210443 4.602972 3.710318 47 H 8.297152 8.727931 10.419698 8.651792 6.871306 48 H 7.041767 7.527653 8.575419 6.965474 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820677 4.493859 4.968096 22 C 6.653920 7.288710 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262377 9.160179 25 C 4.871493 4.318853 7.248291 5.537533 5.044198 26 C 9.122908 9.148625 2.509623 10.487865 10.513872 27 C 8.113224 7.573740 2.480287 9.413069 8.944088 28 C 10.318474 10.142677 3.778293 11.675641 11.520576 29 C 9.433835 8.741769 3.759709 10.716431 10.101459 30 C 10.463313 9.965837 4.270439 11.784956 11.338933 31 C 11.808583 11.183248 5.698989 13.115600 12.546374 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743501 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553598 3.838180 4.086075 5.572320 4.988965 36 H 3.356480 2.997682 5.341053 4.137353 3.839466 37 H 4.534305 4.626661 4.294586 5.495206 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665857 4.780476 7.093615 4.351199 5.340936 43 H 7.572336 8.327943 2.219235 8.914225 9.580806 44 H 5.757950 4.867452 7.953632 6.318821 5.497745 45 H 9.245021 9.539575 2.743361 10.613047 10.879463 46 H 7.351395 6.614981 2.666938 8.605738 7.973204 47 H 11.249337 11.172311 4.654271 12.615564 12.549181 48 H 9.774629 8.825224 4.627522 11.001998 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816105 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943993 0.000000 26 C 8.863072 3.026007 11.097043 1.402629 9.064738 27 C 7.977593 3.773730 9.755368 1.402182 7.751316 28 C 9.901545 4.408749 12.200890 2.424060 9.890175 29 C 9.114548 4.955438 10.989120 2.424701 8.696942 30 C 10.019989 5.215676 12.157198 2.801043 9.726781 31 C 11.246993 6.620589 13.427235 4.229613 10.804086 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816095 6.126254 4.646961 3.869982 34 H 2.644976 4.592450 5.110263 6.042231 4.134002 35 H 6.390868 4.862539 5.727407 4.886714 6.512242 36 H 6.128956 5.779473 4.315676 6.388857 6.559180 37 H 6.991043 4.636391 5.931113 5.351704 7.578699 38 H 3.677386 5.656735 5.119683 5.614997 3.141403 39 H 4.677420 7.270703 3.372761 7.413555 4.267015 40 H 5.003098 8.507870 2.161972 9.978246 6.284228 41 H 5.755401 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934025 5.131895 8.204528 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461785 44 H 3.134150 8.477140 6.176377 8.508770 1.081417 45 H 9.016666 2.729469 11.340677 2.164275 9.445095 46 H 7.369823 4.037323 8.850012 2.145964 7.037033 47 H 10.756285 5.069346 13.191309 3.407429 10.805216 48 H 9.440312 5.897362 11.142508 3.408302 8.796369 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516129 8.388234 33 H 5.724760 4.959254 6.827004 6.196996 7.035153 34 H 7.067293 6.504703 8.287843 7.812307 8.621907 35 H 6.224126 4.673022 7.163231 5.859141 7.011342 36 H 7.682956 6.353535 8.740553 7.592818 8.705895 37 H 6.511194 5.540296 7.606908 6.790540 7.733304 38 H 6.937313 5.272647 7.792683 6.348987 7.540692 39 H 8.799835 7.016080 9.685937 8.091633 9.375338 40 H 11.144924 10.237296 12.381630 11.568081 12.580707 41 H 11.211655 9.485824 12.145384 10.565202 11.855807 42 H 9.183142 8.526895 10.302044 9.719816 10.551056 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628699 8.166207 10.342558 8.990616 10.053519 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259400 0.000000 34 H 9.983735 2.602145 1.779799 0.000000 35 H 8.252683 3.058808 4.254773 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524659 1.776397 37 H 9.041604 2.475765 4.854601 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492687 6.144220 4.648776 6.444186 41 H 13.000187 5.796714 6.597035 6.121139 5.549536 42 H 11.824352 4.890378 3.588091 2.544640 6.823653 43 H 6.630903 5.145046 4.654727 5.372548 5.919679 44 H 11.034053 6.955120 4.763838 5.186170 7.107922 45 H 4.580171 6.837138 5.914372 7.076225 6.693335 46 H 4.596625 5.569430 4.485410 6.007409 3.808835 47 H 2.673788 8.950450 7.708664 9.122336 8.184995 48 H 2.674431 8.045499 6.697143 8.343842 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694774 2.413517 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507442 5.345859 4.639834 43 H 6.815961 5.598578 6.650140 8.331176 9.347679 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997226 6.729810 7.455339 9.302931 11.181115 46 H 5.517887 4.921033 4.374418 6.001135 9.482340 47 H 9.728428 8.524072 8.818581 10.742200 13.283607 48 H 7.835695 7.198992 6.444925 8.069139 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775710 4.165362 9.283984 0.000000 45 H 11.649128 9.214108 2.256008 10.091594 0.000000 46 H 8.468149 7.982819 4.790294 7.426895 4.295988 47 H 13.195831 11.109492 4.703400 11.264623 2.453586 48 H 10.510198 10.134662 6.341530 8.971603 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333988253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3074 1981. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002726 -0.000001892 2 9 0.000000402 -0.000001991 -0.000000357 3 9 -0.000000279 0.000001268 0.000000403 4 8 -0.000000304 0.000001296 0.000000587 5 7 0.000000088 -0.000000849 0.000002707 6 7 0.000000030 -0.000000220 -0.000001309 7 7 -0.000000205 0.000000344 0.000003402 8 7 0.000000041 -0.000000891 0.000004815 9 7 -0.000000391 0.000002054 -0.000000709 10 6 -0.000000007 0.000000070 0.000000184 11 6 0.000000118 -0.000000317 -0.000001387 12 6 0.000000190 -0.000001154 0.000001259 13 6 -0.000000090 0.000000383 0.000000211 14 6 -0.000000104 0.000000958 -0.000002421 15 6 0.000000263 -0.000000940 -0.000001524 16 6 0.000000187 -0.000000661 0.000000011 17 6 -0.000000353 0.000001748 0.000000583 18 6 0.000000220 -0.000001051 -0.000001520 19 6 0.000000054 -0.000000396 0.000000037 20 6 -0.000000398 0.000002072 0.000000614 21 6 0.000000203 -0.000001636 0.000003588 22 6 0.000000554 -0.000002494 -0.000001773 23 6 -0.000000223 0.000000986 0.000000315 24 6 0.000000135 -0.000000419 -0.000001350 25 6 -0.000000173 0.000000236 0.000004611 26 6 0.000000328 -0.000001174 -0.000001624 27 6 -0.000000154 0.000001019 -0.000000915 28 6 0.000000173 -0.000000516 -0.000001556 29 6 -0.000000213 0.000001659 -0.000000703 30 6 -0.000000147 0.000000865 -0.000000995 31 6 -0.000000346 0.000001506 -0.000000822 32 1 0.000000276 -0.000001177 -0.000001731 33 1 0.000000200 -0.000001279 0.000001270 34 1 0.000000402 -0.000002162 0.000000906 35 1 -0.000000289 0.000001781 -0.000002116 36 1 -0.000000199 0.000001369 -0.000002394 37 1 -0.000000005 0.000000612 -0.000003540 38 1 -0.000000302 0.000001328 0.000001640 39 1 -0.000000541 0.000002569 0.000000769 40 1 0.000000239 -0.000001235 -0.000000187 41 1 -0.000000647 0.000003132 0.000000872 42 1 0.000000403 -0.000002602 0.000003265 43 1 0.000000730 -0.000003339 -0.000001974 44 1 -0.000000389 0.000001075 0.000005463 45 1 0.000000505 -0.000002290 -0.000001949 46 1 -0.000000312 0.000001598 -0.000000697 47 1 0.000000260 -0.000001154 -0.000001681 48 1 -0.000000533 0.000002746 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001490 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 0.000000016 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= -4.14D-11 DEPred=-6.08D-12 R= 6.81D+00 Trust test= 6.81D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.52233428D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.267465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704289 2.570919 2 9 0 -3.564820 -1.109981 1.739312 3 9 0 -6.999552 -1.094723 -1.432814 4 8 0 -0.861947 0.278062 -1.256853 5 7 0 -2.124832 2.034347 0.723234 6 7 0 1.547883 -1.024379 0.235681 7 7 0 -1.821422 2.733845 -0.390123 8 7 0 -3.503555 3.733393 0.726722 9 7 0 8.642972 0.946358 -1.673443 10 6 0 -1.552119 -0.212994 -0.137302 11 6 0 -0.886021 -1.565478 0.263593 12 6 0 -1.425656 0.802113 1.021570 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803086 -2.517109 -0.931033 15 6 0 0.477277 -1.386080 0.874176 16 6 0 -3.962272 -0.887626 0.467559 17 6 0 -3.505740 -0.250986 -1.770247 18 6 0 2.648435 -0.970089 1.060239 19 6 0 -5.297761 -1.109805 0.177561 20 6 0 -4.837587 -0.460823 -2.112654 21 6 0 -3.129638 2.640726 1.372359 22 6 0 2.400714 -1.306950 2.367875 23 6 0 -5.712832 -0.887139 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678049 3.740845 -0.344514 26 6 0 5.121885 -0.592225 1.253819 27 6 0 4.010138 -0.145518 -0.841779 28 6 0 6.330829 -0.203697 0.702311 29 6 0 5.214312 0.244656 -1.404732 30 6 0 6.383948 0.218552 -0.633788 31 6 0 7.629338 0.619725 -1.207265 32 1 0 -1.530003 -2.010455 1.028554 33 1 0 -0.367219 1.031180 1.170262 34 1 0 -1.840320 0.404090 1.947702 35 1 0 -0.145410 -2.104234 -1.697325 36 1 0 -1.793420 -2.677835 -1.364712 37 1 0 -0.405321 -3.484083 -0.612458 38 1 0 -1.056708 1.232903 -1.319140 39 1 0 -2.797720 0.074430 -2.524080 40 1 0 -5.986096 -1.444428 0.944387 41 1 0 -5.196003 -0.299722 -3.123037 42 1 0 -3.543978 2.261826 2.296361 43 1 0 3.083539 -1.339310 3.204852 44 1 0 -2.698149 4.503506 -1.110938 45 1 0 5.101923 -0.923694 2.286729 46 1 0 3.099318 -0.127564 -1.429622 47 1 0 7.236905 -0.227430 1.298222 48 1 0 5.255672 0.571063 -2.438493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709045 3.119502 4.804410 7 N 5.922097 4.727465 6.523662 2.775370 1.349415 8 N 7.145112 4.948471 6.340054 4.780374 2.188069 9 N 9.346512 12.841557 15.776960 9.537486 11.084827 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377395 2.814713 5.019898 15 C 1.747557 4.142854 7.830074 3.017313 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251819 9.965666 4.387434 5.650158 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127950 5.860860 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123665 5.183635 6.606411 25 C 7.063501 5.353429 6.575903 4.015153 2.087647 26 C 4.700494 8.715653 12.425768 6.547298 7.726274 27 C 4.971126 8.060533 11.066326 4.908046 6.696188 28 C 6.074675 9.991025 13.529662 7.470371 8.746856 29 C 6.288426 9.423015 12.287115 6.078150 7.848202 30 C 6.761767 10.313805 13.471495 7.272877 8.805564 31 C 8.186359 11.703989 14.730737 8.498300 10.043496 32 H 2.768739 2.335917 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435274 2.588982 2.072530 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379224 4.948876 6.933133 2.526416 5.187010 36 H 4.785421 3.902690 5.441938 3.101065 5.164690 37 H 3.825405 4.598871 7.061580 3.844150 5.932442 38 H 5.198056 4.597158 6.383428 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933468 2.570281 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417575 6.092138 4.873801 2.130833 43 H 2.446576 6.811834 11.101194 6.171675 6.683347 44 H 7.998423 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686011 12.661356 7.040521 7.963700 46 H 4.900507 7.444328 10.145077 3.985725 6.049826 47 H 6.774614 10.846692 14.521965 8.507370 9.648232 48 H 7.112147 9.903587 12.408737 6.237579 8.161468 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956619 2.253001 0.000000 9 N 7.607158 10.693248 12.691197 0.000000 10 C 3.226061 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577098 2.425098 3.605136 10.424066 1.545775 13 C 4.665947 3.410362 4.382625 11.816238 1.533408 14 C 3.019357 5.376069 7.007815 10.088348 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650958 12.916638 2.574844 17 C 5.491901 3.694710 4.702142 12.207956 2.546485 18 C 1.376248 5.983502 7.751191 6.861506 4.433052 19 C 6.846424 5.213525 5.193970 14.212602 3.864356 20 C 6.826895 4.719138 5.237666 13.560919 3.841579 21 C 6.050144 2.196917 1.323096 12.277709 3.593239 22 C 2.313746 6.462277 7.934661 7.770162 4.805990 23 C 7.388677 5.366279 5.446552 14.482744 4.329510 24 C 2.452232 6.701659 8.602778 5.392137 5.542895 25 C 6.395505 1.322853 1.352428 11.736299 4.116249 26 C 3.741237 7.872408 9.663696 4.830544 6.827984 27 C 2.827723 6.519342 8.600101 4.831874 5.607097 28 C 4.875227 8.733943 10.593224 3.508965 7.927541 29 C 4.212376 7.531736 9.628894 3.510028 6.899305 30 C 5.068370 8.585695 10.581484 2.591095 7.963284 31 C 6.462915 9.718749 11.720774 1.162525 9.281023 32 H 3.327818 4.960439 6.080938 10.933113 2.142563 33 H 2.960807 2.729208 4.163567 9.448671 2.159093 34 H 4.056040 3.300537 3.916810 11.104330 2.193421 35 H 2.787443 5.284392 7.157586 9.302813 2.826533 36 H 4.057028 5.498808 6.957191 11.052075 2.764091 37 H 3.253380 6.381019 7.967711 10.130454 3.498705 38 H 3.781096 1.923717 4.052785 9.710377 1.932044 39 H 5.263832 3.546747 4.945091 11.505358 2.707553 40 H 7.578888 6.048421 5.746323 15.052525 4.727223 41 H 7.568758 5.297088 5.826752 13.970370 4.711690 42 H 6.400984 3.226019 2.151955 12.884547 4.001869 43 H 3.357589 7.319364 8.675440 7.741403 5.824767 44 H 7.099274 2.102362 2.149127 11.899191 4.950428 45 H 4.104648 8.275013 9.908397 5.631970 7.117394 46 H 2.446317 5.786355 7.946996 5.651977 4.828381 47 H 5.842012 9.678479 11.461773 3.490787 8.905498 48 H 4.841936 7.678457 9.835801 3.492842 7.228848 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671717 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565994 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698388 8.332605 6.601820 4.727231 27 C 5.216368 5.823910 7.054962 5.366519 4.118810 28 C 7.357299 7.827940 9.436251 7.675443 5.974248 29 C 6.578294 7.091324 8.324562 6.637832 5.503837 30 C 7.539263 8.004415 9.437792 7.695820 6.303773 31 C 8.913465 9.327051 10.736868 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539691 1.090966 2.741551 36 H 2.170734 4.235520 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979344 45 H 6.352986 6.869375 8.599111 6.911012 4.857618 46 H 4.562620 5.229535 6.210448 4.602964 3.710317 47 H 8.297154 8.727913 10.419692 8.651801 6.871307 48 H 7.041766 7.527653 8.575422 6.965471 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287123 6.820670 4.493861 4.968099 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912111 7.791933 1.469603 9.262375 9.160179 25 C 4.871492 4.318854 7.248287 5.537532 5.044198 26 C 9.122903 9.148624 2.509623 10.487862 10.513871 27 C 8.113224 7.573743 2.480287 9.413070 8.944091 28 C 10.318469 10.142675 3.778293 11.675637 11.520575 29 C 9.433834 8.741771 3.759709 10.716431 10.101461 30 C 10.463310 9.965838 4.270439 11.784954 11.338934 31 C 11.808580 11.183248 5.698989 13.115598 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466217 5.743501 34 H 2.891718 4.126244 4.777539 4.168834 5.120369 35 H 4.553602 3.838184 4.086076 5.572325 4.988970 36 H 3.356484 2.997681 5.341054 4.137358 3.839467 37 H 4.534305 4.626661 4.294590 5.495207 5.570967 38 H 4.016371 2.898824 4.923688 5.070989 4.218224 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665861 4.780480 7.093606 4.351202 5.340941 43 H 7.572335 8.327945 2.219236 8.914223 9.580807 44 H 5.757948 4.867452 7.953629 6.318820 5.497745 45 H 9.245015 9.539572 2.743362 10.613042 10.879461 46 H 7.351398 6.614987 2.666938 8.605741 7.973209 47 H 11.249330 11.172309 4.654271 12.615559 12.549180 48 H 9.774630 8.825228 4.627522 11.002000 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816095 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943985 0.000000 26 C 8.863050 3.026007 11.097041 1.402629 9.064719 27 C 7.977591 3.773731 9.755370 1.402182 7.751318 28 C 9.901523 4.408749 12.200889 2.424060 9.890154 29 C 9.114543 4.955439 10.989122 2.424701 8.696940 30 C 10.019974 5.215677 12.157198 2.801043 9.726768 31 C 11.246976 6.620589 13.427235 4.229613 10.804071 32 H 4.930570 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646951 3.869983 34 H 2.644976 4.592448 5.110264 6.042222 4.134002 35 H 6.390870 4.862537 5.727413 4.886716 6.512243 36 H 6.128958 5.779472 4.315679 6.388859 6.559179 37 H 6.991044 4.636391 5.931113 5.351711 7.578699 38 H 3.677387 5.656740 5.119683 5.614995 3.141404 39 H 4.677423 7.270705 3.372761 7.413557 4.267016 40 H 5.003099 8.507868 2.161972 9.978244 6.284226 41 H 5.755405 9.427340 2.144303 9.832593 5.512391 42 H 1.081213 6.934021 5.131899 8.204516 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461789 44 H 3.134150 8.477143 6.176376 8.508763 1.081417 45 H 9.016638 2.729468 11.340674 2.164275 9.445069 46 H 7.369832 4.037324 8.850016 2.145964 7.037046 47 H 10.756256 5.069346 13.191306 3.407429 10.805189 48 H 9.440314 5.897363 11.142511 3.408302 8.796374 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724743 4.959251 6.826986 6.196991 7.035141 34 H 7.067277 6.504700 8.287827 7.812302 8.621896 35 H 6.224132 4.673019 7.163237 5.859140 7.011345 36 H 7.682963 6.353532 8.740559 7.592817 8.705898 37 H 6.511208 5.540296 7.606922 6.790542 7.733313 38 H 6.937306 5.272650 7.792675 6.348988 7.540688 39 H 8.799835 7.016084 9.685936 8.091636 9.375340 40 H 11.144920 10.237297 12.381626 11.568081 12.580704 41 H 11.211656 9.485828 12.145384 10.565206 11.855809 42 H 9.183119 8.526892 10.302020 9.719810 10.551040 43 H 2.918821 4.319600 4.254083 5.319531 5.296677 44 H 9.628680 8.166210 10.342538 8.990616 10.053506 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352655 3.259401 0.000000 34 H 9.983723 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254771 4.738210 0.000000 36 H 9.984341 2.498501 4.713485 4.524660 1.776397 37 H 9.041613 2.475764 4.854600 4.871502 1.774394 38 H 8.708380 4.031755 2.590986 3.460236 3.479938 39 H 10.524014 4.309880 4.524474 4.584989 3.530559 40 H 13.938091 4.492687 6.144220 4.648776 6.444191 41 H 13.000189 5.796712 6.597035 6.121140 5.549541 42 H 11.824334 4.890380 3.588090 2.544640 6.823655 43 H 6.630903 5.145045 4.654730 5.372547 5.919676 44 H 11.034039 6.955120 4.763838 5.186170 7.107922 45 H 4.580171 6.837141 5.914350 7.076206 6.693345 46 H 4.596624 5.569428 4.485417 6.007412 3.808826 47 H 2.673788 8.950452 7.708643 9.122317 8.185003 48 H 2.674431 8.045498 6.697142 8.343841 6.072745 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813903 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942849 6.142394 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392821 7.164347 4.507443 5.345863 4.639838 43 H 6.815960 5.598576 6.650146 8.331179 9.347676 44 H 7.242555 8.325090 3.665314 4.650119 7.100203 45 H 7.997236 6.729829 7.455329 9.302929 11.181109 46 H 5.517879 4.921024 4.374429 6.001141 9.482342 47 H 9.728437 8.524090 8.818570 10.742198 13.283601 48 H 7.835690 7.198989 6.444930 8.069144 11.911483 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775709 4.165362 9.283990 0.000000 45 H 11.649128 9.214078 2.256005 10.091569 0.000000 46 H 8.468155 7.982827 4.790296 7.426910 4.295989 47 H 13.195831 11.109461 4.703399 11.264596 2.453586 48 H 10.510203 10.134661 6.341532 8.971610 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335259497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2961 317. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3220 573. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000580 -0.000002687 -0.000001812 2 9 0.000000384 -0.000002002 -0.000000363 3 9 -0.000000300 0.000001261 0.000000385 4 8 -0.000000311 0.000001327 0.000000621 5 7 0.000000110 -0.000000786 0.000002614 6 7 -0.000000088 -0.000000251 -0.000001221 7 7 -0.000000283 0.000000381 0.000003504 8 7 0.000000015 -0.000000857 0.000004829 9 7 -0.000000452 0.000002025 -0.000000681 10 6 -0.000000014 0.000000097 0.000000153 11 6 0.000000177 -0.000000361 -0.000001389 12 6 0.000000201 -0.000001165 0.000001234 13 6 -0.000000086 0.000000387 0.000000246 14 6 -0.000000123 0.000000989 -0.000002395 15 6 0.000000381 -0.000000923 -0.000001667 16 6 0.000000289 -0.000000636 0.000000055 17 6 -0.000000400 0.000001753 0.000000527 18 6 0.000000260 -0.000001054 -0.000001560 19 6 -0.000000059 -0.000000413 -0.000000025 20 6 -0.000000353 0.000002080 0.000000613 21 6 0.000000196 -0.000001700 0.000003607 22 6 0.000000533 -0.000002500 -0.000001785 23 6 -0.000000175 0.000000985 0.000000348 24 6 0.000000113 -0.000000424 -0.000001333 25 6 -0.000000070 0.000000183 0.000004504 26 6 0.000000329 -0.000001179 -0.000001606 27 6 -0.000000177 0.000001021 -0.000000903 28 6 0.000000151 -0.000000535 -0.000001578 29 6 -0.000000221 0.000001670 -0.000000714 30 6 -0.000000180 0.000000838 -0.000000962 31 6 -0.000000188 0.000001573 -0.000000900 32 1 0.000000265 -0.000001192 -0.000001725 33 1 0.000000215 -0.000001283 0.000001275 34 1 0.000000391 -0.000002178 0.000000932 35 1 -0.000000293 0.000001774 -0.000002117 36 1 -0.000000205 0.000001358 -0.000002396 37 1 0.000000003 0.000000614 -0.000003551 38 1 -0.000000300 0.000001296 0.000001653 39 1 -0.000000557 0.000002573 0.000000773 40 1 0.000000257 -0.000001239 -0.000000166 41 1 -0.000000640 0.000003130 0.000000892 42 1 0.000000387 -0.000002612 0.000003274 43 1 0.000000732 -0.000003334 -0.000001962 44 1 -0.000000408 0.000001098 0.000005478 45 1 0.000000506 -0.000002313 -0.000001956 46 1 -0.000000324 0.000001627 -0.000000693 47 1 0.000000275 -0.000001186 -0.000001671 48 1 -0.000000542 0.000002771 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000034 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.09D-11 DEPred=-1.27D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.93718955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -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 0.000249 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.558029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704230 2.570942 2 9 0 -3.564829 -1.109988 1.739309 3 9 0 -6.999538 -1.094752 -1.432843 4 8 0 -0.861943 0.278073 -1.256835 5 7 0 -2.124854 2.034353 0.723237 6 7 0 1.547887 -1.024374 0.235689 7 7 0 -1.821434 2.733853 -0.390116 8 7 0 -3.503590 3.733388 0.726706 9 7 0 8.642982 0.946313 -1.673468 10 6 0 -1.552121 -0.212987 -0.137290 11 6 0 -0.886016 -1.565467 0.263610 12 6 0 -1.425673 0.802123 1.021582 13 6 0 -3.028444 -0.454670 -0.474032 14 6 0 -0.803077 -2.517101 -0.931012 15 6 0 0.477281 -1.386058 0.874191 16 6 0 -3.962273 -0.887636 0.467553 17 6 0 -3.505729 -0.250989 -1.770249 18 6 0 2.648440 -0.970072 1.060246 19 6 0 -5.297759 -1.109824 0.177545 20 6 0 -4.837572 -0.460835 -2.112666 21 6 0 -3.129675 2.640723 1.372348 22 6 0 2.400718 -1.306903 2.367889 23 6 0 -5.712821 -0.887159 -1.126593 24 6 0 3.943323 -0.567490 0.493730 25 6 0 -2.678069 3.740847 -0.344519 26 6 0 5.121904 -0.592292 1.253794 27 6 0 4.010131 -0.145463 -0.841764 28 6 0 6.330850 -0.203775 0.702280 29 6 0 5.214307 0.244699 -1.404723 30 6 0 6.383956 0.218530 -0.633802 31 6 0 7.629347 0.619691 -1.207286 32 1 0 -1.529997 -2.010445 1.028573 33 1 0 -0.367239 1.031198 1.170282 34 1 0 -1.840343 0.404100 1.947711 35 1 0 -0.145412 -2.104221 -1.697310 36 1 0 -1.793413 -2.677841 -1.364685 37 1 0 -0.405298 -3.484069 -0.612437 38 1 0 -1.056705 1.232914 -1.319122 39 1 0 -2.797706 0.074434 -2.524077 40 1 0 -5.986096 -1.444453 0.944366 41 1 0 -5.195981 -0.299735 -3.123051 42 1 0 -3.544025 2.261818 2.296343 43 1 0 3.083543 -1.339241 3.204868 44 1 0 -2.698164 4.503509 -1.110942 45 1 0 5.101952 -0.923811 2.286688 46 1 0 3.099302 -0.127458 -1.429590 47 1 0 7.236937 -0.227562 1.298172 48 1 0 5.255657 0.571150 -2.438471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433149 0.000000 3 F 8.742980 4.675468 0.000000 4 O 4.601755 4.267222 6.291716 0.000000 5 N 5.064519 3.604554 6.180818 2.932601 0.000000 6 N 2.560083 5.329922 8.709043 3.119500 4.804429 7 N 5.922073 4.727472 6.523669 2.775370 1.349415 8 N 7.145095 4.948476 6.340050 4.780369 2.188069 9 N 9.346511 12.841576 15.776953 9.537491 11.084869 10 C 3.853949 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361971 2.389764 3.834668 12 C 3.662103 2.957582 6.378895 2.404912 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915738 4.091192 6.377384 2.814716 5.019897 15 C 1.747558 4.142861 7.830076 3.017305 4.300361 16 C 5.223602 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251833 9.965667 4.387428 5.650175 19 C 6.530199 2.332842 2.342995 4.864172 4.500106 20 C 7.395312 4.108404 2.353318 4.133286 4.650499 21 C 5.946294 3.793660 6.066194 4.199681 1.341154 22 C 1.711045 6.001804 10.141765 5.127937 5.860860 23 C 7.489521 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630080 11.123663 5.183632 6.606438 25 C 7.063479 5.353437 6.575907 4.015150 2.087647 26 C 4.700494 8.715680 12.425773 6.547307 7.726335 27 C 4.971125 8.060538 11.066315 4.908032 6.696183 28 C 6.074675 9.991052 13.529665 7.470380 8.746919 29 C 6.288425 9.423022 12.287103 6.078141 7.848207 30 C 6.761766 10.313822 13.471491 7.272879 8.805601 31 C 8.186358 11.704007 14.730731 8.498304 10.043536 32 H 2.768743 2.335918 6.067367 3.302529 4.099692 33 H 3.269576 3.890123 7.435275 2.588982 2.072530 34 H 3.396695 2.304289 6.347598 3.352948 2.058642 35 H 4.379238 4.948865 6.933110 2.526413 5.187006 36 H 4.785428 3.902673 5.441925 3.101080 5.164692 37 H 3.825421 4.598869 7.061579 3.844150 5.932442 38 H 5.198032 4.597160 6.383433 0.976489 2.440180 39 H 6.457640 4.490856 4.495906 2.322617 3.852150 40 H 6.933478 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192275 2.596473 4.753999 5.447359 42 H 5.850980 3.417572 6.092122 4.873795 2.130833 43 H 2.446577 6.811848 11.101201 6.171658 6.683339 44 H 7.998399 6.355029 7.067246 4.609479 3.128838 45 H 4.431603 8.686045 12.661366 7.040535 7.963783 46 H 4.900506 7.444322 10.145059 3.985695 6.049785 47 H 6.774614 10.846724 14.521972 8.507385 9.648313 48 H 7.112146 9.903587 12.408719 6.237563 8.161452 6 7 8 9 10 6 N 0.000000 7 N 5.086082 0.000000 8 N 6.956638 2.253000 0.000000 9 N 7.607158 10.693282 12.691250 0.000000 10 C 3.226067 2.969902 4.486490 10.375160 0.000000 11 C 2.493481 4.448204 5.928239 10.043063 1.560005 12 C 3.577119 2.425098 3.605136 10.424102 1.545775 13 C 4.665949 3.410366 4.382621 11.816243 1.533407 14 C 3.019348 5.376071 7.007811 10.088335 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516731 4.293480 4.650958 12.916648 2.574843 17 C 5.491898 3.694712 4.702133 12.207951 2.546485 18 C 1.376248 5.983509 7.751210 6.861505 4.433055 19 C 6.846427 5.213534 5.193970 14.212607 3.864356 20 C 6.826890 4.719142 5.237657 13.560910 3.841579 21 C 6.050166 2.196917 1.323096 12.277763 3.593235 22 C 2.313746 6.462265 7.934663 7.770161 4.805987 23 C 7.388676 5.366286 5.446548 14.482741 4.329510 24 C 2.452232 6.701676 8.602809 5.392137 5.542901 25 C 6.395520 1.322852 1.352429 11.736342 4.116249 26 C 3.741234 7.872460 9.663771 4.830544 6.828001 27 C 2.827726 6.519325 8.600092 4.831875 5.607093 28 C 4.875225 8.733998 10.593302 3.508965 7.927559 29 C 4.212378 7.531730 9.628897 3.510028 6.899304 30 C 5.068371 8.585724 10.581529 2.591095 7.963293 31 C 6.462915 9.718781 11.720824 1.162525 9.281034 32 H 3.327817 4.960441 6.080938 10.933112 2.142564 33 H 2.960835 2.729205 4.163567 9.448714 2.159094 34 H 4.056064 3.300537 3.916811 11.104370 2.193421 35 H 2.787439 5.284389 7.157576 9.302805 2.826528 36 H 4.057023 5.498818 6.957189 11.052066 2.764096 37 H 3.253360 6.381020 7.967709 10.130422 3.498706 38 H 3.781096 1.923716 4.052781 9.710387 1.932044 39 H 5.263826 3.546746 4.945079 11.505349 2.707554 40 H 7.578892 6.048429 5.746325 15.052533 4.727222 41 H 7.568752 5.297090 5.826740 13.970355 4.711689 42 H 6.401010 3.226019 2.151956 12.884607 4.001863 43 H 3.357589 7.319344 8.675435 7.741401 5.824761 44 H 7.099285 2.102362 2.149127 11.899230 4.950429 45 H 4.104642 8.275086 9.908501 5.631971 7.117417 46 H 2.446324 5.786298 7.946944 5.651978 4.828363 47 H 5.842009 9.678552 11.461876 3.490787 8.905521 48 H 4.841940 7.678428 9.835776 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068340 0.000000 15 C 1.504519 2.903635 3.869793 2.485425 0.000000 16 C 3.156644 3.097833 1.395018 3.819903 4.485914 17 C 3.567538 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443036 5.903106 4.274504 2.218466 19 C 4.436045 4.400113 2.450218 4.838542 5.823462 20 C 4.741486 4.802044 2.440922 4.679923 6.166443 21 C 4.894419 2.531227 3.605665 6.109146 5.428928 22 C 3.911198 4.571849 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176924 6.524523 24 C 4.936743 5.566020 7.039519 5.325335 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166250 6.698439 8.332617 6.601793 4.727228 27 C 5.216370 5.823912 7.054955 5.366527 4.118811 28 C 7.357295 7.827990 9.436262 7.675418 5.974246 29 C 6.578296 7.091333 8.324557 6.637835 5.503838 30 C 7.539263 8.004447 9.437796 7.695808 6.303773 31 C 8.913465 9.327085 10.736872 9.001198 7.714118 32 H 1.094479 2.814510 2.631274 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146784 2.577598 34 H 2.761544 1.089995 2.830885 4.230411 3.119053 35 H 2.164246 4.180703 3.539676 1.090966 2.741555 36 H 2.170735 4.235522 2.694635 1.093011 3.440541 37 H 2.163234 4.699215 4.009652 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778567 3.744696 39 H 3.756997 3.870879 2.129760 3.637644 4.940324 40 H 5.146736 5.084341 3.426255 5.615274 6.464022 41 H 5.625598 5.710280 3.426299 5.386961 7.024525 42 H 5.083810 2.871087 3.914091 6.384879 5.612524 43 H 4.945662 5.448413 7.188404 5.796436 3.496691 44 H 6.481184 4.457258 5.009818 7.274111 6.979341 45 H 6.352978 6.869442 8.599128 6.910972 4.857612 46 H 4.562626 5.229509 6.210429 4.602992 3.710320 47 H 8.297149 8.727976 10.419709 8.651767 6.871304 48 H 7.041769 7.527648 8.575410 6.965485 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637741 6.811944 0.000000 19 C 1.384556 2.782601 7.996298 0.000000 20 C 2.757868 1.391075 8.146598 2.424464 0.000000 21 C 3.736467 4.287112 6.820693 4.493856 4.968088 22 C 6.653926 7.288708 1.372863 8.006435 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912119 7.791928 1.469603 9.262381 9.160174 25 C 4.871498 4.318852 7.248297 5.537539 5.044198 26 C 9.122921 9.148627 2.509622 10.487876 10.513872 27 C 8.113221 7.573729 2.480287 9.413066 8.944076 28 C 10.318485 10.142678 3.778292 11.675651 11.520575 29 C 9.433833 8.741758 3.759709 10.716428 10.101446 30 C 10.463318 9.965833 4.270439 11.784959 11.338926 31 C 11.808589 11.183243 5.698989 13.115603 12.546366 32 H 2.737045 3.851312 4.306125 3.966283 4.817543 33 H 4.135217 4.487855 3.620981 5.466218 5.743500 34 H 2.891719 4.126243 4.777563 4.168835 5.120367 35 H 4.553586 3.838166 4.086076 5.572306 4.988948 36 H 3.356469 2.997685 5.341051 4.137341 3.839465 37 H 4.534304 4.626662 4.294574 5.495205 5.570967 38 H 4.016374 2.898828 4.923681 5.070994 4.218229 39 H 3.351364 1.084183 6.602944 3.866716 2.148679 40 H 2.152500 3.865968 8.648334 1.083420 3.410580 41 H 3.841888 2.165503 8.915395 3.400079 1.084108 42 H 3.665851 4.780464 7.093636 4.351190 5.340923 43 H 7.572342 8.327940 2.219235 8.914233 9.580805 44 H 5.757956 4.867453 7.953635 6.318829 5.497748 45 H 9.245038 9.539580 2.743359 10.613062 10.879466 46 H 7.351385 6.614963 2.666938 8.605728 7.973186 47 H 11.249352 11.172315 4.654270 12.615578 12.549183 48 H 9.774623 8.825209 4.627522 11.001991 10.151079 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036199 8.844044 0.000000 24 C 7.816130 2.537485 9.796364 0.000000 25 C 2.088504 7.657089 5.589258 7.944007 0.000000 26 C 8.863125 3.026009 11.097048 1.402628 9.064782 27 C 7.977591 3.773728 9.755360 1.402182 7.751302 28 C 9.901600 4.408750 12.200894 2.424060 9.890219 29 C 9.114553 4.955436 10.989112 2.424701 8.696934 30 C 10.020021 5.215675 12.157195 2.801043 9.726802 31 C 11.247027 6.620588 13.427232 4.229613 10.804110 32 H 4.930569 4.211800 4.837616 5.685543 6.023355 33 H 3.203507 3.816093 6.126254 4.646984 3.869981 34 H 2.644977 4.592459 5.110263 6.042254 4.134003 35 H 6.390862 4.862544 5.727391 4.886712 6.512235 36 H 6.128953 5.779474 4.315668 6.388852 6.559185 37 H 6.991042 4.636391 5.931112 5.351686 7.578698 38 H 3.677382 5.656721 5.119687 5.614994 3.141401 39 H 4.677410 7.270697 3.372761 7.413548 4.267010 40 H 5.003097 8.507879 2.161973 9.978251 6.284234 41 H 5.755391 9.427336 2.144303 9.832583 5.512388 42 H 1.081213 6.934037 5.131883 8.204558 3.148262 43 H 7.602783 1.080661 9.815394 2.947048 8.461773 44 H 3.134151 8.477131 6.176383 8.508780 1.081417 45 H 9.016740 2.729471 11.340685 2.164274 9.445157 46 H 7.369792 4.037321 8.849998 2.145964 7.036986 47 H 10.756356 5.069347 13.191315 3.407429 10.805278 48 H 9.440299 5.897359 11.142495 3.408302 8.796341 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805121 6.137535 8.072387 7.516131 8.388233 33 H 5.724804 4.959257 6.827047 6.197006 7.035181 34 H 7.067333 6.504709 8.287882 7.812317 8.621933 35 H 6.224112 4.673032 7.163218 5.859148 7.011338 36 H 7.682939 6.353543 8.740537 7.592824 8.705889 37 H 6.511156 5.540297 7.606872 6.790537 7.733283 38 H 6.937325 5.272629 7.792695 6.348974 7.540694 39 H 8.799833 7.016066 9.685934 8.091619 9.375330 40 H 11.144936 10.237295 12.381642 11.568080 12.580712 41 H 11.211651 9.485809 12.145378 10.565186 11.855796 42 H 9.183201 8.526899 10.302104 9.719827 10.551094 43 H 2.918825 4.319595 4.254084 5.319525 5.296674 44 H 9.628740 8.166188 10.342600 8.990604 10.053537 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158494 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352697 3.259398 0.000000 34 H 9.983762 2.602144 1.779798 0.000000 35 H 8.252678 3.058808 4.254779 4.738211 0.000000 36 H 9.984332 2.498497 4.713491 4.524658 1.776397 37 H 9.041582 2.475768 4.854602 4.871505 1.774393 38 H 8.708389 4.031755 2.590981 3.460234 3.479935 39 H 10.524005 4.309887 4.524473 4.584987 3.530544 40 H 13.938098 4.492690 6.144221 4.648777 6.444171 41 H 13.000175 5.796719 6.597033 6.121137 5.549519 42 H 11.824392 4.890376 3.588093 2.544641 6.823645 43 H 6.630901 5.145048 4.654719 5.372553 5.919687 44 H 11.034075 6.955123 4.763837 5.186171 7.107916 45 H 4.580172 6.837131 5.914429 7.076277 6.693313 46 H 4.596625 5.569435 4.485390 6.007396 3.808862 47 H 2.673788 8.950446 7.708717 9.122385 8.184976 48 H 2.674430 8.045502 6.697141 8.343842 6.072764 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979801 4.813902 0.000000 39 H 3.150843 4.694776 2.413520 0.000000 40 H 4.942829 6.142391 6.049014 4.950044 0.000000 41 H 4.508294 6.276449 4.768311 2.500099 4.298667 42 H 6.392808 7.164344 4.507438 5.345848 4.639827 43 H 6.815964 5.598581 6.650121 8.331169 9.347689 44 H 7.242565 8.325091 3.665313 4.650115 7.100214 45 H 7.997200 6.729758 7.455359 9.302932 11.181132 46 H 5.517909 4.921056 4.374380 6.001114 9.482331 47 H 9.728406 8.524026 8.818600 10.742200 13.283622 48 H 7.835709 7.199000 6.444903 8.069121 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217744 0.000000 43 H 10.472519 7.597217 0.000000 44 H 5.775711 4.165363 9.283968 0.000000 45 H 11.649128 9.214187 2.256017 10.091655 0.000000 46 H 8.468129 7.982795 4.790289 7.426843 4.295988 47 H 13.195828 11.109568 4.703403 11.264683 2.453587 48 H 10.510177 10.134655 6.341525 8.971569 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625376 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3332538536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3448 3170. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000547 -0.000002947 -0.000002119 2 9 0.000000416 -0.000001979 -0.000000422 3 9 -0.000000151 0.000001270 0.000000457 4 8 -0.000000150 0.000001224 0.000000445 5 7 0.000000102 -0.000001013 0.000002763 6 7 0.000000488 -0.000000221 -0.000001553 7 7 0.000000089 0.000000149 0.000003227 8 7 -0.000000174 -0.000000950 0.000004778 9 7 -0.000000206 0.000002157 -0.000000813 10 6 0.000000000 0.000000020 0.000000228 11 6 -0.000000051 -0.000000320 -0.000001289 12 6 0.000000115 -0.000001055 0.000001342 13 6 -0.000000170 0.000000393 0.000000047 14 6 -0.000000055 0.000000760 -0.000002548 15 6 -0.000000005 -0.000000887 -0.000000992 16 6 -0.000000251 -0.000000746 0.000000035 17 6 -0.000000254 0.000001716 0.000000705 18 6 0.000000028 -0.000001128 -0.000001525 19 6 0.000000554 -0.000000357 0.000000313 20 6 -0.000000589 0.000002040 0.000000670 21 6 0.000000306 -0.000001400 0.000003519 22 6 0.000000663 -0.000002327 -0.000001733 23 6 -0.000000343 0.000001039 0.000000110 24 6 0.000000214 -0.000000370 -0.000001289 25 6 -0.000000396 0.000000314 0.000005064 26 6 0.000000324 -0.000001226 -0.000001528 27 6 -0.000000173 0.000001066 -0.000001147 28 6 0.000000173 -0.000000625 -0.000001138 29 6 -0.000000452 0.000001623 -0.000000779 30 6 -0.000000033 0.000000986 -0.000001239 31 6 -0.000000565 0.000001359 -0.000000668 32 1 0.000000353 -0.000001085 -0.000001760 33 1 0.000000195 -0.000001308 0.000001263 34 1 0.000000407 -0.000002137 0.000000860 35 1 -0.000000266 0.000001815 -0.000002124 36 1 -0.000000148 0.000001424 -0.000002343 37 1 -0.000000064 0.000000653 -0.000003502 38 1 -0.000000380 0.000001480 0.000001541 39 1 -0.000000474 0.000002576 0.000000762 40 1 0.000000185 -0.000001237 -0.000000244 41 1 -0.000000680 0.000003136 0.000000803 42 1 0.000000443 -0.000002512 0.000003196 43 1 0.000000722 -0.000003330 -0.000002022 44 1 -0.000000337 0.000001013 0.000005443 45 1 0.000000518 -0.000002253 -0.000002022 46 1 -0.000000228 0.000001583 -0.000000653 47 1 0.000000298 -0.000001135 -0.000001669 48 1 -0.000000540 0.000002755 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000077 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= 4.09D-12 DEPred=-1.56D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.62518932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41601 0.58399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 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-0.00000 -0.00235 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 -0.00000 0.00000 -0.00000 0.01131 D103 0.00404 0.00000 -0.00000 0.00000 -0.00000 0.00404 D104 -3.13078 -0.00000 -0.00001 0.00000 -0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.051071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704272 2.570927 2 9 0 -3.564822 -1.109979 1.739313 3 9 0 -6.999548 -1.094732 -1.432821 4 8 0 -0.861946 0.278063 -1.256849 5 7 0 -2.124837 2.034350 0.723232 6 7 0 1.547883 -1.024378 0.235685 7 7 0 -1.821425 2.733846 -0.390126 8 7 0 -3.503563 3.733393 0.726712 9 7 0 8.642973 0.946351 -1.673449 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886020 -1.565475 0.263600 12 6 0 -1.425660 0.802117 1.021572 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803084 -2.517110 -0.931023 15 6 0 0.477278 -1.386074 0.874182 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505736 -0.250990 -1.770248 18 6 0 2.648436 -0.970084 1.060242 19 6 0 -5.297761 -1.109809 0.177558 20 6 0 -4.837582 -0.460830 -2.112657 21 6 0 -3.129647 2.640728 1.372352 22 6 0 2.400716 -1.306937 2.367880 23 6 0 -5.712829 -0.887146 -1.126579 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678053 3.740845 -0.344522 26 6 0 5.121892 -0.592259 1.253808 27 6 0 4.010132 -0.145487 -0.841769 28 6 0 6.330837 -0.203732 0.702298 29 6 0 5.214307 0.244685 -1.404724 30 6 0 6.383949 0.218548 -0.633791 31 6 0 7.629339 0.619719 -1.207270 32 1 0 -1.530002 -2.010451 1.028562 33 1 0 -0.367224 1.031186 1.170265 34 1 0 -1.840326 0.404096 1.947703 35 1 0 -0.145411 -2.104235 -1.697317 36 1 0 -1.793419 -2.677839 -1.364701 37 1 0 -0.405316 -3.484081 -0.612446 38 1 0 -1.056707 1.232903 -1.319138 39 1 0 -2.797715 0.074426 -2.524080 40 1 0 -5.986096 -1.444433 0.944383 41 1 0 -5.195996 -0.299731 -3.123041 42 1 0 -3.543989 2.261828 2.296353 43 1 0 3.083541 -1.339289 3.204858 44 1 0 -2.698152 4.503505 -1.110946 45 1 0 5.101935 -0.923756 2.286709 46 1 0 3.099308 -0.127507 -1.429605 47 1 0 7.236919 -0.227493 1.298200 48 1 0 5.255661 0.571117 -2.438477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064534 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804414 7 N 5.922093 4.727467 6.523663 2.775370 1.349415 8 N 7.145109 4.948472 6.340054 4.780373 2.188069 9 N 9.346511 12.841561 15.776957 9.537486 11.084834 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387432 5.650163 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793658 6.066200 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127947 5.860862 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183633 6.606417 25 C 7.063497 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715662 12.425770 6.547303 7.726298 27 C 4.971126 8.060532 11.066321 4.908037 6.696176 28 C 6.074675 9.991034 13.529663 7.470375 8.746878 29 C 6.288425 9.423014 12.287110 6.078143 7.848193 30 C 6.761767 10.313809 13.471493 7.272876 8.805571 31 C 8.186358 11.703993 14.730734 8.498300 10.043504 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269597 3.890121 7.435275 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948873 6.933127 2.526416 5.187010 36 H 4.785422 3.902685 5.441934 3.101069 5.164690 37 H 3.825407 4.598870 7.061579 3.844151 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322616 3.852155 40 H 6.933472 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417574 6.092135 4.873800 2.130833 43 H 2.446577 6.811838 11.101196 6.171671 6.683346 44 H 7.998419 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686024 12.661360 7.040529 7.963736 46 H 4.900507 7.444322 10.145069 3.985707 6.049795 47 H 6.774614 10.846703 14.521968 8.507377 9.648264 48 H 7.112147 9.903583 12.408729 6.237567 8.161447 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253001 0.000000 9 N 7.607158 10.693253 12.691206 0.000000 10 C 3.226062 2.969900 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410363 4.382624 11.816238 1.533407 14 C 3.019355 5.376070 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293475 4.650958 12.916640 2.574844 17 C 5.491900 3.694711 4.702140 12.207953 2.546485 18 C 1.376248 5.983504 7.751196 6.861505 4.433053 19 C 6.846424 5.213527 5.193970 14.212602 3.864356 20 C 6.826893 4.719139 5.237665 13.560915 3.841579 21 C 6.050149 2.196917 1.323096 12.277719 3.593238 22 C 2.313746 6.462275 7.934663 7.770161 4.805990 23 C 7.388676 5.366281 5.446552 14.482742 4.329510 24 C 2.452232 6.701663 8.602786 5.392137 5.542896 25 C 6.395508 1.322852 1.352428 11.736306 4.116249 26 C 3.741235 7.872429 9.663725 4.830544 6.827990 27 C 2.827724 6.519325 8.600085 4.831874 5.607092 28 C 4.875226 8.733964 10.593252 3.508965 7.927547 29 C 4.212377 7.531723 9.628881 3.510028 6.899301 30 C 5.068371 8.585700 10.581493 2.591095 7.963285 31 C 6.462915 9.718754 11.720783 1.162525 9.281025 32 H 3.327818 4.960439 6.080938 10.933113 2.142563 33 H 2.960814 2.729208 4.163567 9.448679 2.159093 34 H 4.056046 3.300537 3.916810 11.104338 2.193421 35 H 2.787442 5.284392 7.157584 9.302813 2.826532 36 H 4.057027 5.498811 6.957190 11.052074 2.764092 37 H 3.253376 6.381020 7.967711 10.130448 3.498705 38 H 3.781095 1.923717 4.052784 9.710377 1.932044 39 H 5.263829 3.546747 4.945089 11.505354 2.707553 40 H 7.578889 6.048423 5.746324 15.052526 4.727222 41 H 7.568756 5.297089 5.826750 13.970365 4.711690 42 H 6.400990 3.226019 2.151955 12.884558 4.001868 43 H 3.357589 7.319360 8.675440 7.741402 5.824766 44 H 7.099276 2.102362 2.149127 11.899196 4.950428 45 H 4.104645 8.275048 9.908443 5.631970 7.117404 46 H 2.446320 5.786317 7.946959 5.651977 4.828368 47 H 5.842010 9.678510 11.461813 3.490787 8.905507 48 H 4.841938 7.678430 9.835773 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440922 4.679928 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571849 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566001 7.039516 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698407 8.332610 6.601809 4.727230 27 C 5.216370 5.823902 7.054957 5.366527 4.118811 28 C 7.357297 7.827957 9.436255 7.675434 5.974247 29 C 6.578295 7.091319 8.324558 6.637838 5.503837 30 C 7.539263 8.004422 9.437792 7.695818 6.303773 31 C 8.913465 9.327058 10.736868 9.001209 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914100 6.384885 5.612517 43 H 4.945662 5.448417 7.188406 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352982 6.869404 8.599119 6.910993 4.857615 46 H 4.562623 5.229513 6.210437 4.602982 3.710319 47 H 8.297151 8.727937 10.419699 8.651787 6.871306 48 H 7.041768 7.527640 8.575414 6.965483 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287121 6.820676 4.493860 4.968097 22 C 6.653921 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160177 25 C 4.871493 4.318854 7.248290 5.537534 5.044198 26 C 9.122910 9.148626 2.509623 10.487867 10.513872 27 C 8.113220 7.573736 2.480287 9.413066 8.944085 28 C 10.318474 10.142677 3.778293 11.675642 11.520576 29 C 9.433831 8.741765 3.759709 10.716428 10.101455 30 C 10.463311 9.965835 4.270439 11.784955 11.338931 31 C 11.808581 11.183245 5.698989 13.115598 12.546371 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743501 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553598 3.838180 4.086075 5.572320 4.988964 36 H 3.356479 2.997682 5.341053 4.137353 3.839466 37 H 4.534304 4.626661 4.294586 5.495206 5.570966 38 H 4.016372 2.898825 4.923686 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866715 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665859 4.780477 7.093614 4.351200 5.340938 43 H 7.572337 8.327944 2.219235 8.914226 9.580807 44 H 5.757950 4.867453 7.953631 6.318822 5.497746 45 H 9.245024 9.539577 2.743361 10.613049 10.879464 46 H 7.351389 6.614975 2.666938 8.605734 7.973198 47 H 11.249339 11.172312 4.654271 12.615566 12.549182 48 H 9.774624 8.825218 4.627522 11.001994 10.151090 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844042 0.000000 24 C 7.816103 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589255 7.943990 0.000000 26 C 8.863078 3.026008 11.097044 1.402629 9.064745 27 C 7.977579 3.773729 9.755365 1.402182 7.751300 28 C 9.901549 4.408750 12.200890 2.424060 9.890178 29 C 9.114534 4.955437 10.989117 2.424701 8.696925 30 C 10.019983 5.215676 12.157196 2.801043 9.726774 31 C 11.246986 6.620589 13.427233 4.229613 10.804077 32 H 4.930570 4.211799 4.837612 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646959 3.869982 34 H 2.644976 4.592452 5.110263 6.042230 4.134002 35 H 6.390869 4.862538 5.727407 4.886715 6.512241 36 H 6.128957 5.779472 4.315675 6.388857 6.559180 37 H 6.991043 4.636390 5.931112 5.351705 7.578699 38 H 3.677386 5.656736 5.119683 5.614994 3.141403 39 H 4.677420 7.270703 3.372761 7.413554 4.267015 40 H 5.003099 8.507871 2.161972 9.978245 6.284228 41 H 5.755402 9.427339 2.144303 9.832589 5.512391 42 H 1.081213 6.934026 5.131896 8.204526 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461786 44 H 3.134150 8.477141 6.176378 8.508767 1.081417 45 H 9.016681 2.729469 11.340679 2.164275 9.445110 46 H 7.369801 4.037323 8.850007 2.145964 7.037006 47 H 10.756294 5.069346 13.191310 3.407429 10.805226 48 H 9.440291 5.897361 11.142503 3.408302 8.796343 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516130 8.388234 33 H 5.724766 4.959243 6.827008 6.196986 7.035149 34 H 7.067298 6.504695 8.287846 7.812299 8.621904 35 H 6.224122 4.673028 7.163229 5.859147 7.011344 36 H 7.682953 6.353540 8.740551 7.592823 8.705896 37 H 6.511189 5.540306 7.606905 6.790549 7.733307 38 H 6.937316 5.272637 7.792684 6.348977 7.540688 39 H 8.799835 7.016076 9.685936 8.091628 9.375336 40 H 11.144925 10.237294 12.381631 11.568079 12.580706 41 H 11.211655 9.485821 12.145383 10.565198 11.855805 42 H 9.183149 8.526883 10.302048 9.719804 10.551052 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628705 8.166190 10.342562 8.990598 10.053511 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352663 3.259400 0.000000 34 H 9.983732 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254773 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524659 1.776397 37 H 9.041608 2.475765 4.854601 4.871502 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309881 4.524474 4.584989 3.530555 40 H 13.938092 4.492688 6.144220 4.648777 6.444185 41 H 13.000184 5.796714 6.597035 6.121139 5.549535 42 H 11.824346 4.890379 3.588090 2.544640 6.823653 43 H 6.630902 5.145046 4.654728 5.372550 5.919678 44 H 11.034044 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837136 5.914385 7.076235 6.693328 46 H 4.596625 5.569432 4.485391 6.007395 3.808848 47 H 2.673788 8.950449 7.708672 9.122342 8.184991 48 H 2.674430 8.045501 6.697128 8.343831 6.072759 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942843 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639836 43 H 6.815961 5.598577 6.650140 8.331176 9.347680 44 H 7.242557 8.325091 3.665314 4.650118 7.100206 45 H 7.997219 6.729798 7.455346 9.302932 11.181118 46 H 5.517897 4.921050 4.374400 6.001128 9.482335 47 H 9.728424 8.524065 8.818585 10.742200 13.283609 48 H 7.835703 7.199006 6.444911 8.069133 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597209 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649129 9.214122 2.256010 10.091610 0.000000 46 H 8.468144 7.982799 4.790293 7.426867 4.295988 47 H 13.195831 11.109501 4.703401 11.264633 2.453586 48 H 10.510193 10.134642 6.341529 8.971575 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334887863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3585 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2309 1073. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000675 -0.000002717 -0.000001825 2 9 0.000000444 -0.000002023 -0.000000205 3 9 -0.000000179 0.000001282 0.000000419 4 8 -0.000000270 0.000001245 0.000000567 5 7 0.000000118 -0.000001023 0.000002843 6 7 0.000000243 -0.000000192 -0.000001418 7 7 -0.000000081 0.000000444 0.000003213 8 7 0.000000184 -0.000001041 0.000004733 9 7 -0.000000402 0.000002042 -0.000000708 10 6 0.000000031 0.000000075 0.000000190 11 6 0.000000038 -0.000000308 -0.000001473 12 6 0.000000228 -0.000001264 0.000001222 13 6 0.000000025 0.000000409 0.000000280 14 6 -0.000000115 0.000000960 -0.000002415 15 6 0.000000143 -0.000000959 -0.000001429 16 6 0.000000031 -0.000000655 -0.000000111 17 6 -0.000000429 0.000001755 0.000000477 18 6 0.000000253 -0.000001079 -0.000001384 19 6 0.000000002 -0.000000392 -0.000000049 20 6 -0.000000448 0.000002052 0.000000665 21 6 0.000000013 -0.000001362 0.000003543 22 6 0.000000508 -0.000002465 -0.000001856 23 6 -0.000000236 0.000000971 0.000000367 24 6 0.000000077 -0.000000428 -0.000001345 25 6 -0.000000375 0.000000326 0.000004788 26 6 0.000000302 -0.000001183 -0.000001640 27 6 -0.000000181 0.000001016 -0.000000880 28 6 0.000000173 -0.000000555 -0.000001487 29 6 -0.000000299 0.000001670 -0.000000748 30 6 -0.000000173 0.000000841 -0.000000939 31 6 -0.000000198 0.000001562 -0.000000894 32 1 0.000000279 -0.000001188 -0.000001707 33 1 0.000000234 -0.000001267 0.000001270 34 1 0.000000384 -0.000002159 0.000000927 35 1 -0.000000276 0.000001792 -0.000002127 36 1 -0.000000204 0.000001371 -0.000002389 37 1 0.000000001 0.000000603 -0.000003532 38 1 -0.000000331 0.000001373 0.000001653 39 1 -0.000000518 0.000002583 0.000000761 40 1 0.000000269 -0.000001232 -0.000000189 41 1 -0.000000636 0.000003135 0.000000872 42 1 0.000000424 -0.000002623 0.000003254 43 1 0.000000689 -0.000003335 -0.000002022 44 1 -0.000000364 0.000001028 0.000005483 45 1 0.000000514 -0.000002300 -0.000001953 46 1 -0.000000308 0.000001617 -0.000000704 47 1 0.000000270 -0.000001168 -0.000001684 48 1 -0.000000530 0.000002768 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001492 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 0.000000032 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= -4.46D-11 DEPred=-2.05D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.78722407D-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: 0.73214 0.26786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 0.00000 -0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 -0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 -0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 -0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 -0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 -0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 -0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 0.00000 2.10938 A70 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 0.00000 0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A83 2.09629 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 -0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 -0.00000 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-3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.382548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704265 2.570930 2 9 0 -3.564823 -1.109979 1.739313 3 9 0 -6.999546 -1.094736 -1.432823 4 8 0 -0.861945 0.278064 -1.256847 5 7 0 -2.124840 2.034351 0.723231 6 7 0 1.547884 -1.024377 0.235686 7 7 0 -1.821426 2.733848 -0.390126 8 7 0 -3.503570 3.733391 0.726708 9 7 0 8.642974 0.946344 -1.673452 10 6 0 -1.552119 -0.212992 -0.137297 11 6 0 -0.886019 -1.565474 0.263602 12 6 0 -1.425662 0.802119 1.021573 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803083 -2.517109 -0.931020 15 6 0 0.477279 -1.386070 0.874185 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505735 -0.250991 -1.770248 18 6 0 2.648437 -0.970082 1.060243 19 6 0 -5.297760 -1.109811 0.177557 20 6 0 -4.837581 -0.460832 -2.112659 21 6 0 -3.129653 2.640726 1.372349 22 6 0 2.400717 -1.306930 2.367882 23 6 0 -5.712827 -0.887149 -1.126580 24 6 0 3.943319 -0.567490 0.493732 25 6 0 -2.678057 3.740844 -0.344523 26 6 0 5.121896 -0.592270 1.253804 27 6 0 4.010131 -0.145477 -0.841766 28 6 0 6.330840 -0.203745 0.702294 29 6 0 5.214306 0.244694 -1.404721 30 6 0 6.383950 0.218545 -0.633792 31 6 0 7.629340 0.619715 -1.207272 32 1 0 -1.530001 -2.010449 1.028565 33 1 0 -0.367226 1.031189 1.170267 34 1 0 -1.840328 0.404097 1.947704 35 1 0 -0.145410 -2.104234 -1.697315 36 1 0 -1.793418 -2.677840 -1.364697 37 1 0 -0.405314 -3.484080 -0.612442 38 1 0 -1.056707 1.232904 -1.319136 39 1 0 -2.797714 0.074426 -2.524080 40 1 0 -5.986096 -1.444435 0.944381 41 1 0 -5.195994 -0.299733 -3.123043 42 1 0 -3.543997 2.261826 2.296349 43 1 0 3.083542 -1.339279 3.204860 44 1 0 -2.698155 4.503505 -1.110948 45 1 0 5.101940 -0.923776 2.286702 46 1 0 3.099305 -0.127488 -1.429599 47 1 0 7.236924 -0.227515 1.298192 48 1 0 5.255659 0.571133 -2.438473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601766 4.267223 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119501 4.804417 7 N 5.922090 4.727467 6.523665 2.775371 1.349415 8 N 7.145107 4.948470 6.340050 4.780372 2.188069 9 N 9.346511 12.841563 15.776956 9.537487 11.084840 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361970 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377391 2.814715 5.019898 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251825 9.965666 4.387432 5.650165 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793656 6.066197 4.199684 1.341154 22 C 1.711045 6.001796 10.141762 5.127946 5.860861 23 C 7.489519 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123664 5.183633 6.606421 25 C 7.063495 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715666 12.425771 6.547305 7.726307 27 C 4.971126 8.060532 11.066320 4.908035 6.696173 28 C 6.074674 9.991037 13.529663 7.470377 8.746888 29 C 6.288425 9.423014 12.287108 6.078142 7.848192 30 C 6.761766 10.313811 13.471493 7.272877 8.805576 31 C 8.186358 11.703995 14.730734 8.498300 10.043509 32 H 2.768741 2.335918 6.067362 3.302529 4.099691 33 H 3.269595 3.890122 7.435275 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948873 6.933125 2.526416 5.187009 36 H 4.785423 3.902684 5.441933 3.101070 5.164690 37 H 3.825409 4.598870 7.061578 3.844151 5.932442 38 H 5.198049 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933473 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417571 6.092130 4.873798 2.130833 43 H 2.446577 6.811840 11.101197 6.171669 6.683345 44 H 7.998416 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686029 12.661361 7.040532 7.963750 46 H 4.900506 7.444320 10.145066 3.985702 6.049786 47 H 6.774614 10.846708 14.521969 8.507380 9.648276 48 H 7.112146 9.903582 12.408726 6.237564 8.161442 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956626 2.253001 0.000000 9 N 7.607158 10.693258 12.691214 0.000000 10 C 3.226063 2.969901 4.486491 10.375151 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410364 4.382622 11.816239 1.533407 14 C 3.019354 5.376070 7.007813 10.088345 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516728 4.293475 4.650955 12.916641 2.574844 17 C 5.491900 3.694712 4.702137 12.207953 2.546485 18 C 1.376248 5.983506 7.751199 6.861505 4.433053 19 C 6.846425 5.213528 5.193967 14.212603 3.864356 20 C 6.826893 4.719140 5.237661 13.560915 3.841579 21 C 6.050152 2.196917 1.323096 12.277727 3.593237 22 C 2.313746 6.462274 7.934664 7.770161 4.805990 23 C 7.388676 5.366282 5.446548 14.482742 4.329510 24 C 2.452232 6.701665 8.602791 5.392137 5.542897 25 C 6.395511 1.322853 1.352428 11.736313 4.116248 26 C 3.741235 7.872438 9.663738 4.830544 6.827993 27 C 2.827725 6.519321 8.600083 4.831874 5.607090 28 C 4.875226 8.733973 10.593265 3.508965 7.927550 29 C 4.212377 7.531720 9.628881 3.510028 6.899300 30 C 5.068370 8.585704 10.581500 2.591095 7.963286 31 C 6.462915 9.718759 11.720791 1.162525 9.281026 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960817 2.729207 4.163568 9.448684 2.159093 34 H 4.056048 3.300537 3.916810 11.104343 2.193421 35 H 2.787441 5.284393 7.157583 9.302811 2.826532 36 H 4.057026 5.498812 6.957189 11.052073 2.764093 37 H 3.253374 6.381020 7.967710 10.130445 3.498705 38 H 3.781096 1.923717 4.052783 9.710379 1.932044 39 H 5.263829 3.546748 4.945087 11.505353 2.707553 40 H 7.578889 6.048424 5.746321 15.052527 4.727222 41 H 7.568756 5.297090 5.826747 13.970364 4.711690 42 H 6.400993 3.226019 2.151955 12.884567 4.001866 43 H 3.357589 7.319357 8.675440 7.741401 5.824765 44 H 7.099278 2.102362 2.149127 11.899203 4.950428 45 H 4.104644 8.275060 9.908461 5.631971 7.117408 46 H 2.446321 5.786306 7.946949 5.651977 4.828364 47 H 5.842010 9.678522 11.461831 3.490787 8.905511 48 H 4.841938 7.678423 9.835768 3.492842 7.228838 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819909 4.485912 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894418 2.531227 3.605668 6.109149 5.428924 22 C 3.911198 4.571849 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566004 7.039517 5.325341 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166252 6.698415 8.332612 6.601805 4.727229 27 C 5.216370 5.823900 7.054955 5.366529 4.118811 28 C 7.357297 7.827964 9.436257 7.675430 5.974247 29 C 6.578295 7.091318 8.324557 6.637839 5.503838 30 C 7.539263 8.004425 9.437793 7.695816 6.303773 31 C 8.913465 9.327062 10.736868 9.001207 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761542 1.089995 2.830886 4.230411 3.119046 35 H 2.164246 4.180703 3.539686 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778566 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615282 6.464020 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083810 2.871087 3.914096 6.384883 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481182 4.457258 5.009815 7.274111 6.979343 45 H 6.352981 6.869414 8.599122 6.910987 4.857614 46 H 4.562624 5.229506 6.210434 4.602988 3.710319 47 H 8.297151 8.727947 10.419702 8.651782 6.871305 48 H 7.041768 7.527636 8.575412 6.965486 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736467 4.287118 6.820679 4.493857 4.968094 22 C 6.653922 7.288710 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791931 1.469603 9.262377 9.160177 25 C 4.871493 4.318853 7.248292 5.537533 5.044198 26 C 9.122912 9.148627 2.509623 10.487869 10.513872 27 C 8.113220 7.573735 2.480287 9.413066 8.944083 28 C 10.318477 10.142678 3.778293 11.675644 11.520576 29 C 9.433831 8.741763 3.759709 10.716428 10.101453 30 C 10.463312 9.965835 4.270439 11.784955 11.338931 31 C 11.808582 11.183245 5.698989 13.115599 12.546371 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743501 34 H 2.891719 4.126244 4.777548 4.168835 5.120368 35 H 4.553597 3.838178 4.086075 5.572319 4.988962 36 H 3.356478 2.997682 5.341053 4.137352 3.839466 37 H 4.534304 4.626661 4.294584 5.495206 5.570966 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665854 4.780473 7.093618 4.351195 5.340933 43 H 7.572338 8.327943 2.219235 8.914227 9.580806 44 H 5.757950 4.867452 7.953633 6.318821 5.497745 45 H 9.245028 9.539579 2.743360 10.613052 10.879465 46 H 7.351387 6.614972 2.666938 8.605732 7.973195 47 H 11.249342 11.172314 4.654271 12.615569 12.549183 48 H 9.774623 8.825216 4.627522 11.001992 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036203 8.844042 0.000000 24 C 7.816108 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589254 7.943994 0.000000 26 C 8.863090 3.026008 11.097045 1.402629 9.064756 27 C 7.977578 3.773729 9.755364 1.402182 7.751297 28 C 9.901562 4.408750 12.200892 2.424060 9.890189 29 C 9.114534 4.955437 10.989116 2.424701 8.696924 30 C 10.019990 5.215676 12.157196 2.801043 9.726779 31 C 11.246993 6.620588 13.427233 4.229613 10.804084 32 H 4.930568 4.211799 4.837612 5.685544 6.023353 33 H 3.203506 3.816096 6.126254 4.646963 3.869982 34 H 2.644977 4.592453 5.110264 6.042233 4.134003 35 H 6.390867 4.862538 5.727405 4.886714 6.512241 36 H 6.128955 5.779472 4.315675 6.388856 6.559180 37 H 6.991042 4.636391 5.931112 5.351703 7.578699 38 H 3.677385 5.656734 5.119684 5.614995 3.141403 39 H 4.677418 7.270703 3.372761 7.413553 4.267014 40 H 5.003096 8.507873 2.161972 9.978246 6.284227 41 H 5.755399 9.427339 2.144303 9.832588 5.512390 42 H 1.081213 6.934029 5.131891 8.204532 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461784 44 H 3.134150 8.477140 6.176377 8.508770 1.081417 45 H 9.016698 2.729470 11.340681 2.164275 9.445125 46 H 7.369792 4.037322 8.850005 2.145964 7.036995 47 H 10.756310 5.069346 13.191311 3.407429 10.805241 48 H 9.440287 5.897361 11.142501 3.408302 8.796337 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516131 8.388234 33 H 5.724775 4.959241 6.827016 6.196985 7.035154 34 H 7.067305 6.504694 8.287853 7.812299 8.621908 35 H 6.224118 4.673030 7.163225 5.859149 7.011342 36 H 7.682949 6.353542 8.740547 7.592825 8.705895 37 H 6.511181 5.540308 7.606898 6.790551 7.733304 38 H 6.937320 5.272633 7.792689 6.348975 7.540689 39 H 8.799836 7.016074 9.685937 8.091626 9.375335 40 H 11.144928 10.237293 12.381633 11.568079 12.580707 41 H 11.211655 9.485819 12.145383 10.565196 11.855804 42 H 9.183161 8.526882 10.302061 9.719805 10.551059 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628716 8.166186 10.342573 8.990596 10.053516 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259400 0.000000 34 H 9.983736 2.602144 1.779799 0.000000 35 H 8.252683 3.058808 4.254774 4.738210 0.000000 36 H 9.984338 2.498500 4.713487 4.524659 1.776397 37 H 9.041605 2.475765 4.854601 4.871502 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309882 4.524474 4.584989 3.530554 40 H 13.938093 4.492688 6.144221 4.648777 6.444184 41 H 13.000183 5.796714 6.597035 6.121140 5.549533 42 H 11.824354 4.890377 3.588092 2.544641 6.823651 43 H 6.630901 5.145047 4.654727 5.372550 5.919679 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837135 5.914397 7.076246 6.693322 46 H 4.596625 5.569433 4.485384 6.007390 3.808854 47 H 2.673788 8.950448 7.708683 9.122351 8.184985 48 H 2.674430 8.045501 6.697125 8.343828 6.072763 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979791 4.813904 0.000000 39 H 3.150832 4.694773 2.413518 0.000000 40 H 4.942842 6.142392 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392814 7.164344 4.507441 5.345857 4.639831 43 H 6.815961 5.598578 6.650138 8.331175 9.347682 44 H 7.242558 8.325091 3.665314 4.650118 7.100205 45 H 7.997213 6.729787 7.455352 9.302933 11.181121 46 H 5.517902 4.921057 4.374392 6.001124 9.482333 47 H 9.728419 8.524056 8.818591 10.742201 13.283612 48 H 7.835706 7.199010 6.444906 8.069130 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597211 0.000000 44 H 5.775710 4.165362 9.283983 0.000000 45 H 11.649130 9.214140 2.256012 10.091625 0.000000 46 H 8.468141 7.982792 4.790292 7.426855 4.295988 47 H 13.195832 11.109518 4.703401 11.264648 2.453586 48 H 10.510190 10.134639 6.341528 8.971568 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334699999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2616 2187. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 811 235. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000596 -0.000002741 -0.000001914 2 9 0.000000406 -0.000001994 -0.000000355 3 9 -0.000000301 0.000001266 0.000000387 4 8 -0.000000288 0.000001308 0.000000580 5 7 0.000000055 -0.000000817 0.000002708 6 7 0.000000029 -0.000000209 -0.000001309 7 7 -0.000000213 0.000000291 0.000003440 8 7 0.000000003 -0.000000875 0.000004833 9 7 -0.000000364 0.000002068 -0.000000722 10 6 -0.000000044 0.000000055 0.000000222 11 6 0.000000113 -0.000000308 -0.000001377 12 6 0.000000183 -0.000001137 0.000001250 13 6 -0.000000119 0.000000360 0.000000252 14 6 -0.000000102 0.000000949 -0.000002416 15 6 0.000000234 -0.000000952 -0.000001499 16 6 0.000000170 -0.000000638 -0.000000082 17 6 -0.000000315 0.000001745 0.000000629 18 6 0.000000279 -0.000001056 -0.000001523 19 6 0.000000101 -0.000000391 0.000000055 20 6 -0.000000417 0.000002076 0.000000589 21 6 0.000000275 -0.000001685 0.000003575 22 6 0.000000533 -0.000002482 -0.000001793 23 6 -0.000000211 0.000000979 0.000000366 24 6 0.000000126 -0.000000415 -0.000001363 25 6 -0.000000155 0.000000243 0.000004598 26 6 0.000000289 -0.000001176 -0.000001624 27 6 -0.000000154 0.000001007 -0.000000898 28 6 0.000000167 -0.000000527 -0.000001514 29 6 -0.000000258 0.000001648 -0.000000721 30 6 -0.000000111 0.000000881 -0.000001023 31 6 -0.000000373 0.000001493 -0.000000810 32 1 0.000000296 -0.000001172 -0.000001740 33 1 0.000000190 -0.000001284 0.000001271 34 1 0.000000409 -0.000002156 0.000000896 35 1 -0.000000288 0.000001777 -0.000002121 36 1 -0.000000191 0.000001372 -0.000002390 37 1 -0.000000008 0.000000617 -0.000003545 38 1 -0.000000301 0.000001337 0.000001622 39 1 -0.000000543 0.000002570 0.000000759 40 1 0.000000244 -0.000001233 -0.000000188 41 1 -0.000000649 0.000003134 0.000000859 42 1 0.000000404 -0.000002590 0.000003260 43 1 0.000000740 -0.000003340 -0.000001964 44 1 -0.000000390 0.000001090 0.000005451 45 1 0.000000509 -0.000002279 -0.000001954 46 1 -0.000000294 0.000001595 -0.000000698 47 1 0.000000269 -0.000001147 -0.000001669 48 1 -0.000000533 0.000002742 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000021 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= 5.46D-11 DEPred=-2.38D-12 R=-2.29D+01 Trust test=-2.29D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.94514593D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 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-0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.541862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704299 2.570916 2 9 0 -3.564818 -1.109976 1.739314 3 9 0 -6.999554 -1.094718 -1.432808 4 8 0 -0.861947 0.278058 -1.256856 5 7 0 -2.124827 2.034347 0.723231 6 7 0 1.547881 -1.024380 0.235681 7 7 0 -1.821419 2.733843 -0.390129 8 7 0 -3.503548 3.733395 0.726719 9 7 0 8.642968 0.946371 -1.673438 10 6 0 -1.552118 -0.212996 -0.137304 11 6 0 -0.886022 -1.565481 0.263592 12 6 0 -1.425652 0.802112 1.021567 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803088 -2.517113 -0.931032 15 6 0 0.477276 -1.386084 0.874176 16 6 0 -3.962272 -0.887623 0.467561 17 6 0 -3.505741 -0.250988 -1.770247 18 6 0 2.648434 -0.970092 1.060239 19 6 0 -5.297762 -1.109801 0.177565 20 6 0 -4.837589 -0.460823 -2.112652 21 6 0 -3.129631 2.640729 1.372357 22 6 0 2.400714 -1.306958 2.367873 23 6 0 -5.712833 -0.887136 -1.126571 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678044 3.740844 -0.344519 26 6 0 5.121883 -0.592226 1.253820 27 6 0 4.010135 -0.145514 -0.841777 28 6 0 6.330827 -0.203695 0.702313 29 6 0 5.214309 0.244663 -1.404729 30 6 0 6.383945 0.218558 -0.633785 31 6 0 7.629334 0.619735 -1.207261 32 1 0 -1.530005 -2.010456 1.028553 33 1 0 -0.367215 1.031178 1.170257 34 1 0 -1.840316 0.404091 1.947700 35 1 0 -0.145410 -2.104240 -1.697324 36 1 0 -1.793422 -2.677836 -1.364713 37 1 0 -0.405326 -3.484088 -0.612456 38 1 0 -1.056708 1.232899 -1.319145 39 1 0 -2.797721 0.074426 -2.524081 40 1 0 -5.986096 -1.444422 0.944392 41 1 0 -5.196006 -0.299724 -3.123035 42 1 0 -3.543969 2.261831 2.296361 43 1 0 3.083540 -1.339321 3.204850 44 1 0 -2.698145 4.503504 -1.110944 45 1 0 5.101922 -0.923699 2.286729 46 1 0 3.099316 -0.127559 -1.429620 47 1 0 7.236904 -0.227429 1.298223 48 1 0 5.255669 0.571073 -2.438489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601775 4.267222 6.291716 0.000000 5 N 5.064542 3.604548 6.180819 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804405 7 N 5.922103 4.727464 6.523660 2.775370 1.349415 8 N 7.145117 4.948470 6.340055 4.780375 2.188069 9 N 9.346511 12.841553 15.776959 9.537483 11.084815 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404914 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091203 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300357 16 C 5.223598 1.350839 3.588784 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251816 9.965665 4.387435 5.650155 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650504 21 C 5.946312 3.793657 6.066204 4.199686 1.341154 22 C 1.711045 6.001789 10.141759 5.127953 5.860861 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123664 5.183634 6.606405 25 C 7.063507 5.353427 6.575902 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547298 7.726268 27 C 4.971127 8.060530 11.066326 4.908044 6.696179 28 C 6.074675 9.991022 13.529661 7.470370 8.746849 29 C 6.288426 9.423011 12.287115 6.078147 7.848191 30 C 6.761767 10.313801 13.471495 7.272875 8.805554 31 C 8.186358 11.703984 14.730736 8.498298 10.043485 32 H 2.768739 2.335917 6.067359 3.302529 4.099691 33 H 3.269609 3.890120 7.435275 2.588982 2.072531 34 H 3.396708 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948878 6.933137 2.526417 5.187011 36 H 4.785419 3.902693 5.441940 3.101063 5.164689 37 H 3.825400 4.598871 7.061579 3.844151 5.932442 38 H 5.198062 4.597157 6.383427 0.976490 2.440184 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933468 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850990 3.417575 6.092142 4.873802 2.130833 43 H 2.446577 6.811832 11.101193 6.171678 6.683349 44 H 7.998429 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686008 12.661355 7.040522 7.963696 46 H 4.900507 7.444325 10.145077 3.985722 6.049816 47 H 6.774614 10.846688 14.521964 8.507369 9.648225 48 H 7.112147 9.903583 12.408736 6.237575 8.161456 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956614 2.253001 0.000000 9 N 7.607157 10.693237 12.691182 0.000000 10 C 3.226060 2.969900 4.486493 10.375144 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577093 2.425098 3.605136 10.424057 1.545775 13 C 4.665946 3.410361 4.382625 11.816235 1.533408 14 C 3.019359 5.376069 7.007816 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516725 4.293472 4.650957 12.916635 2.574844 17 C 5.491901 3.694710 4.702144 12.207955 2.546485 18 C 1.376248 5.983501 7.751187 6.861505 4.433051 19 C 6.846423 5.213524 5.193970 14.212600 3.864356 20 C 6.826895 4.719138 5.237668 13.560918 3.841580 21 C 6.050139 2.196917 1.323096 12.277695 3.593239 22 C 2.313746 6.462280 7.934662 7.770162 4.805991 23 C 7.388677 5.366278 5.446553 14.482743 4.329510 24 C 2.452232 6.701655 8.602771 5.392137 5.542893 25 C 6.395502 1.322853 1.352428 11.736286 4.116248 26 C 3.741237 7.872404 9.663690 4.830544 6.827982 27 C 2.827723 6.519333 8.600090 4.831874 5.607094 28 C 4.875227 8.733938 10.593215 3.508965 7.927539 29 C 4.212376 7.531726 9.628881 3.510028 6.899302 30 C 5.068370 8.585687 10.581473 2.591095 7.963280 31 C 6.462915 9.718739 11.720760 1.162525 9.281019 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960801 2.729209 4.163567 9.448660 2.159093 34 H 4.056035 3.300536 3.916810 11.104321 2.193421 35 H 2.787443 5.284393 7.157588 9.302816 2.826534 36 H 4.057029 5.498806 6.957191 11.052078 2.764090 37 H 3.253385 6.381019 7.967711 10.130462 3.498705 38 H 3.781095 1.923717 4.052786 9.710372 1.932044 39 H 5.263832 3.546748 4.945094 11.505357 2.707553 40 H 7.578887 6.048419 5.746322 15.052523 4.727223 41 H 7.568759 5.297088 5.826755 13.970371 4.711690 42 H 6.400978 3.226019 2.151955 12.884531 4.001870 43 H 3.357589 7.319369 8.675443 7.741403 5.824769 44 H 7.099271 2.102362 2.149127 11.899178 4.950427 45 H 4.104648 8.275012 9.908393 5.631970 7.117393 46 H 2.446317 5.786345 7.946985 5.651977 4.828377 47 H 5.842012 9.678474 11.461764 3.490787 8.905496 48 H 4.841936 7.678445 9.835786 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913842 18 C 3.671717 4.443015 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571849 6.186972 4.755166 2.436597 23 C 5.068611 5.084091 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166255 6.698384 8.332604 6.601822 4.727231 27 C 5.216369 5.823902 7.054960 5.366523 4.118810 28 C 7.357299 7.827934 9.436249 7.675445 5.974248 29 C 6.578294 7.091315 8.324560 6.637836 5.503837 30 C 7.539264 8.004407 9.437790 7.695823 6.303773 31 C 8.913465 9.327042 10.736865 9.001214 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539694 1.090966 2.741550 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870882 2.129759 3.637642 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386968 7.024528 42 H 5.083812 2.871087 3.914105 6.384889 5.612513 43 H 4.945662 5.448419 7.188406 5.796429 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352986 6.869372 8.599110 6.911012 4.857618 46 H 4.562620 5.229526 6.210445 4.602968 3.710317 47 H 8.297154 8.727907 10.419691 8.651803 6.871307 48 H 7.041766 7.527643 8.575419 6.965476 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287126 6.820665 4.493862 4.968102 22 C 6.653918 7.288712 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791932 1.469604 9.262373 9.160180 25 C 4.871491 4.318855 7.248285 5.537530 5.044198 26 C 9.122902 9.148624 2.509623 10.487860 10.513871 27 C 8.113222 7.573743 2.480287 9.413068 8.944091 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433832 8.741770 3.759709 10.716430 10.101461 30 C 10.463307 9.965837 4.270439 11.784952 11.338934 31 C 11.808577 11.183247 5.698989 13.115595 12.546374 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620956 5.466216 5.743501 34 H 2.891718 4.126245 4.777535 4.168834 5.120369 35 H 4.553605 3.838188 4.086075 5.572329 4.988974 36 H 3.356486 2.997680 5.341055 4.137361 3.839467 37 H 4.534305 4.626660 4.294593 5.495207 5.570966 38 H 4.016371 2.898823 4.923689 5.070988 4.218223 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665863 4.780483 7.093601 4.351205 5.340945 43 H 7.572334 8.327946 2.219236 8.914222 9.580807 44 H 5.757946 4.867452 7.953628 6.318817 5.497744 45 H 9.245013 9.539573 2.743362 10.613040 10.879461 46 H 7.351395 6.614986 2.666938 8.605740 7.973209 47 H 11.249328 11.172308 4.654271 12.615557 12.549180 48 H 9.774628 8.825227 4.627522 11.001998 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036210 8.844040 0.000000 24 C 7.816087 2.537485 9.796364 0.000000 25 C 2.088503 7.657099 5.589253 7.943980 0.000000 26 C 8.863043 3.026007 11.097041 1.402629 9.064715 27 C 7.977581 3.773731 9.755369 1.402182 7.751309 28 C 9.901513 4.408749 12.200888 2.424060 9.890147 29 C 9.114531 4.955439 10.989121 2.424701 8.696929 30 C 10.019962 5.215676 12.157197 2.801043 9.726758 31 C 11.246963 6.620589 13.427234 4.229612 10.804059 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816097 6.126254 4.646944 3.869983 34 H 2.644976 4.592447 5.110264 6.042216 4.134002 35 H 6.390872 4.862534 5.727417 4.886717 6.512245 36 H 6.128959 5.779472 4.315681 6.388860 6.559177 37 H 6.991044 4.636391 5.931113 5.351716 7.578699 38 H 3.677388 5.656744 5.119681 5.614994 3.141404 39 H 4.677426 7.270707 3.372761 7.413557 4.267018 40 H 5.003100 8.507866 2.161972 9.978242 6.284224 41 H 5.755408 9.427341 2.144303 9.832593 5.512392 42 H 1.081213 6.934019 5.131903 8.204508 3.148261 43 H 7.602783 1.080661 9.815389 2.947048 8.461793 44 H 3.134150 8.477146 6.176374 8.508758 1.081417 45 H 9.016633 2.729468 11.340673 2.164275 9.445067 46 H 7.369822 4.037324 8.850015 2.145964 7.037036 47 H 10.756247 5.069345 13.191305 3.407429 10.805183 48 H 9.440300 5.897363 11.142510 3.408302 8.796361 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724737 4.959242 6.826979 6.196980 7.035131 34 H 7.067272 6.504693 8.287821 7.812293 8.621888 35 H 6.224132 4.673021 7.163238 5.859142 7.011347 36 H 7.682964 6.353535 8.740561 7.592819 8.705900 37 H 6.511213 5.540304 7.606928 6.790551 7.733320 38 H 6.937306 5.272647 7.792674 6.348983 7.540684 39 H 8.799835 7.016084 9.685937 8.091636 9.375339 40 H 11.144918 10.237295 12.381624 11.568080 12.580702 41 H 11.211657 9.485829 12.145385 10.565207 11.855810 42 H 9.183111 8.526881 10.302009 9.719797 10.551028 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628677 8.166201 10.342531 8.990605 10.053497 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352644 3.259402 0.000000 34 H 9.983714 2.602145 1.779798 0.000000 35 H 8.252687 3.058808 4.254770 4.738210 0.000000 36 H 9.984343 2.498502 4.713484 4.524661 1.776397 37 H 9.041621 2.475763 4.854600 4.871501 1.774394 38 H 8.708376 4.031755 2.590987 3.460237 3.479939 39 H 10.524014 4.309878 4.524475 4.584990 3.530562 40 H 13.938088 4.492686 6.144220 4.648777 6.444194 41 H 13.000190 5.796711 6.597035 6.121140 5.549545 42 H 11.824320 4.890380 3.588089 2.544640 6.823657 43 H 6.630903 5.145045 4.654733 5.372547 5.919673 44 H 11.034028 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837141 5.914347 7.076201 6.693343 46 H 4.596624 5.569429 4.485406 6.007404 3.808829 47 H 2.673788 8.950452 7.708637 9.122310 8.185003 48 H 2.674430 8.045498 6.697130 8.343832 6.072749 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813904 0.000000 39 H 3.150825 4.694772 2.413516 0.000000 40 H 4.942853 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276447 4.768305 2.500100 4.298667 42 H 6.392823 7.164347 4.507444 5.345867 4.639840 43 H 6.815959 5.598575 6.650150 8.331181 9.347675 44 H 7.242553 8.325090 3.665314 4.650119 7.100201 45 H 7.997237 6.729832 7.455331 9.302930 11.181108 46 H 5.517882 4.921033 4.374424 6.001141 9.482340 47 H 9.728438 8.524095 8.818569 10.742198 13.283599 48 H 7.835693 7.198999 6.444923 8.069143 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217768 0.000000 43 H 10.472525 7.597204 0.000000 44 H 5.775709 4.165362 9.283995 0.000000 45 H 11.649129 9.214071 2.256004 10.091568 0.000000 46 H 8.468155 7.982816 4.790296 7.426900 4.295989 47 H 13.195832 11.109451 4.703399 11.264591 2.453586 48 H 10.510204 10.134647 6.341532 8.971596 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336350861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3385 436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000626 -0.000002605 -0.000001755 2 9 0.000000395 -0.000002008 -0.000000309 3 9 -0.000000338 0.000001267 0.000000346 4 8 -0.000000331 0.000001316 0.000000627 5 7 0.000000025 -0.000000764 0.000002721 6 7 -0.000000024 -0.000000209 -0.000001182 7 7 -0.000000296 0.000000392 0.000003524 8 7 0.000000137 -0.000000926 0.000004871 9 7 -0.000000472 0.000002005 -0.000000668 10 6 -0.000000076 0.000000095 0.000000199 11 6 0.000000211 -0.000000347 -0.000001467 12 6 0.000000224 -0.000001208 0.000001179 13 6 -0.000000050 0.000000344 0.000000471 14 6 -0.000000152 0.000001042 -0.000002345 15 6 0.000000254 -0.000001014 -0.000001709 16 6 0.000000249 -0.000000602 -0.000000145 17 6 -0.000000377 0.000001770 0.000000509 18 6 0.000000552 -0.000000994 -0.000001446 19 6 -0.000000126 -0.000000388 -0.000000192 20 6 -0.000000425 0.000002069 0.000000565 21 6 0.000000182 -0.000001726 0.000003552 22 6 0.000000488 -0.000002527 -0.000001951 23 6 -0.000000059 0.000000931 0.000000645 24 6 0.000000070 -0.000000433 -0.000001390 25 6 -0.000000113 0.000000272 0.000004383 26 6 0.000000036 -0.000001193 -0.000001715 27 6 -0.000000207 0.000000923 -0.000000583 28 6 0.000000103 -0.000000631 -0.000001315 29 6 -0.000000538 0.000001667 -0.000000869 30 6 -0.000000255 0.000000799 -0.000000900 31 6 0.000000226 0.000001730 -0.000001102 32 1 0.000000260 -0.000001220 -0.000001721 33 1 0.000000237 -0.000001271 0.000001278 34 1 0.000000402 -0.000002176 0.000000931 35 1 -0.000000288 0.000001770 -0.000002127 36 1 -0.000000220 0.000001342 -0.000002412 37 1 0.000000026 0.000000597 -0.000003562 38 1 -0.000000292 0.000001299 0.000001684 39 1 -0.000000547 0.000002590 0.000000722 40 1 0.000000308 -0.000001222 -0.000000182 41 1 -0.000000624 0.000003137 0.000000882 42 1 0.000000395 -0.000002627 0.000003257 43 1 0.000000694 -0.000003340 -0.000001991 44 1 -0.000000416 0.000001111 0.000005477 45 1 0.000000546 -0.000002304 -0.000001976 46 1 -0.000000289 0.000001648 -0.000000721 47 1 0.000000352 -0.000001179 -0.000001672 48 1 -0.000000485 0.000002795 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005477 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000064 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.14D-11 DEPred=-6.54D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.11304239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32334 0.67666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 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2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A76 2.09952 0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 0.00000 0.00000 0.00000 0.00000 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0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 -0.00000 0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 -0.00000 0.00000 -0.00000 -2.98658 D33 -2.98953 -0.00000 -0.00000 0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 -0.00000 0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 0.00000 -0.00000 -2.93882 D38 -0.89005 0.00000 -0.00000 0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.552337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704274 2.570925 2 9 0 -3.564822 -1.109980 1.739313 3 9 0 -6.999549 -1.094731 -1.432818 4 8 0 -0.861946 0.278063 -1.256850 5 7 0 -2.124836 2.034349 0.723231 6 7 0 1.547883 -1.024378 0.235684 7 7 0 -1.821424 2.733846 -0.390126 8 7 0 -3.503562 3.733393 0.726712 9 7 0 8.642973 0.946351 -1.673447 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886020 -1.565476 0.263598 12 6 0 -1.425659 0.802116 1.021571 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803084 -2.517109 -0.931025 15 6 0 0.477278 -1.386074 0.874181 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505737 -0.250990 -1.770247 18 6 0 2.648436 -0.970085 1.060242 19 6 0 -5.297761 -1.109809 0.177559 20 6 0 -4.837584 -0.460829 -2.112656 21 6 0 -3.129646 2.640727 1.372352 22 6 0 2.400716 -1.306938 2.367879 23 6 0 -5.712829 -0.887145 -1.126577 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678053 3.740845 -0.344521 26 6 0 5.121891 -0.592255 1.253810 27 6 0 4.010133 -0.145491 -0.841770 28 6 0 6.330836 -0.203728 0.702300 29 6 0 5.214308 0.244682 -1.404724 30 6 0 6.383949 0.218549 -0.633790 31 6 0 7.629339 0.619720 -1.207269 32 1 0 -1.530002 -2.010452 1.028560 33 1 0 -0.367223 1.031186 1.170264 34 1 0 -1.840324 0.404095 1.947703 35 1 0 -0.145411 -2.104234 -1.697319 36 1 0 -1.793419 -2.677839 -1.364703 37 1 0 -0.405316 -3.484081 -0.612449 38 1 0 -1.056707 1.232903 -1.319138 39 1 0 -2.797717 0.074427 -2.524080 40 1 0 -5.986096 -1.444432 0.944384 41 1 0 -5.195998 -0.299730 -3.123040 42 1 0 -3.543988 2.261827 2.296353 43 1 0 3.083540 -1.339292 3.204857 44 1 0 -2.698152 4.503505 -1.110946 45 1 0 5.101934 -0.923749 2.286712 46 1 0 3.099309 -0.127513 -1.429606 47 1 0 7.236917 -0.227485 1.298203 48 1 0 5.255663 0.571111 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804413 7 N 5.922093 4.727467 6.523664 2.775370 1.349415 8 N 7.145109 4.948472 6.340053 4.780372 2.188069 9 N 9.346511 12.841561 15.776958 9.537487 11.084833 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650162 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793658 6.066200 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127948 5.860861 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183634 6.606416 25 C 7.063497 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715660 12.425770 6.547303 7.726295 27 C 4.971126 8.060531 11.066322 4.908039 6.696177 28 C 6.074675 9.991032 13.529663 7.470376 8.746875 29 C 6.288425 9.423014 12.287111 6.078145 7.848193 30 C 6.761767 10.313808 13.471494 7.272877 8.805570 31 C 8.186358 11.703992 14.730736 8.498301 10.043503 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269598 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933128 2.526415 5.187009 36 H 4.785422 3.902687 5.441935 3.101068 5.164690 37 H 3.825407 4.598871 7.061580 3.844150 5.932442 38 H 5.198051 4.597158 6.383430 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322616 3.852155 40 H 6.933470 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417573 6.092134 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171672 6.683346 44 H 7.998419 6.355022 7.067239 4.609480 3.128838 45 H 4.431603 8.686022 12.661359 7.040529 7.963732 46 H 4.900507 7.444322 10.145071 3.985710 6.049799 47 H 6.774614 10.846701 14.521968 8.507377 9.648260 48 H 7.112147 9.903583 12.408731 6.237569 8.161449 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693253 12.691205 0.000000 10 C 3.226062 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424072 1.545775 13 C 4.665947 3.410363 4.382624 11.816238 1.533407 14 C 3.019355 5.376069 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293475 4.650957 12.916640 2.574844 17 C 5.491901 3.694711 4.702140 12.207955 2.546485 18 C 1.376248 5.983504 7.751195 6.861505 4.433053 19 C 6.846424 5.213527 5.193970 14.212603 3.864356 20 C 6.826894 4.719139 5.237664 13.560917 3.841579 21 C 6.050148 2.196917 1.323096 12.277718 3.593238 22 C 2.313746 6.462275 7.934662 7.770162 4.805990 23 C 7.388676 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701662 8.602785 5.392137 5.542896 25 C 6.395508 1.322853 1.352428 11.736305 4.116249 26 C 3.741236 7.872427 9.663722 4.830544 6.827990 27 C 2.827724 6.519327 8.600087 4.831874 5.607093 28 C 4.875226 8.733962 10.593248 3.508965 7.927547 29 C 4.212377 7.531724 9.628883 3.510028 6.899302 30 C 5.068370 8.585700 10.581492 2.591095 7.963285 31 C 6.462915 9.718754 11.720782 1.162525 9.281025 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960813 2.729207 4.163567 9.448678 2.159093 34 H 4.056045 3.300537 3.916810 11.104337 2.193421 35 H 2.787442 5.284391 7.157583 9.302813 2.826532 36 H 4.057027 5.498811 6.957190 11.052074 2.764092 37 H 3.253376 6.381019 7.967711 10.130448 3.498705 38 H 3.781095 1.923717 4.052784 9.710378 1.932044 39 H 5.263830 3.546748 4.945089 11.505356 2.707553 40 H 7.578888 6.048423 5.746323 15.052526 4.727222 41 H 7.568757 5.297089 5.826749 13.970367 4.711690 42 H 6.400989 3.226019 2.151955 12.884557 4.001867 43 H 3.357589 7.319360 8.675440 7.741402 5.824766 44 H 7.099276 2.102362 2.149127 11.899196 4.950428 45 H 4.104645 8.275043 9.908437 5.631971 7.117403 46 H 2.446320 5.786322 7.946963 5.651977 4.828370 47 H 5.842011 9.678506 11.461809 3.490787 8.905506 48 H 4.841938 7.678433 9.835776 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698405 8.332609 6.601810 4.727230 27 C 5.216370 5.823902 7.054958 5.366526 4.118811 28 C 7.357297 7.827955 9.436255 7.675435 5.974247 29 C 6.578295 7.091319 8.324558 6.637837 5.503837 30 C 7.539263 8.004421 9.437793 7.695818 6.303773 31 C 8.913465 9.327057 10.736868 9.001209 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352983 6.869400 8.599118 6.910996 4.857615 46 H 4.562623 5.229515 6.210439 4.602980 3.710318 47 H 8.297152 8.727934 10.419699 8.651789 6.871306 48 H 7.041767 7.527641 8.575415 6.965481 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820675 4.493859 4.968097 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791932 1.469603 9.262376 9.160178 25 C 4.871493 4.318854 7.248289 5.537534 5.044198 26 C 9.122909 9.148626 2.509623 10.487866 10.513872 27 C 8.113221 7.573738 2.480287 9.413067 8.944086 28 C 10.318474 10.142677 3.778293 11.675641 11.520576 29 C 9.433832 8.741766 3.759709 10.716429 10.101457 30 C 10.463311 9.965836 4.270439 11.784955 11.338932 31 C 11.808581 11.183246 5.698989 13.115599 12.546373 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743501 34 H 2.891719 4.126244 4.777544 4.168834 5.120368 35 H 4.553598 3.838180 4.086075 5.572321 4.988965 36 H 3.356481 2.997682 5.341053 4.137355 3.839467 37 H 4.534305 4.626661 4.294586 5.495207 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218226 39 H 3.351364 1.084183 6.602950 3.866715 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780476 7.093613 4.351199 5.340937 43 H 7.572336 8.327944 2.219235 8.914225 9.580806 44 H 5.757950 4.867453 7.953631 6.318822 5.497746 45 H 9.245023 9.539577 2.743361 10.613048 10.879464 46 H 7.351391 6.614977 2.666938 8.605735 7.973201 47 H 11.249337 11.172312 4.654271 12.615565 12.549182 48 H 9.774625 8.825220 4.627522 11.001995 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816102 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943990 0.000000 26 C 8.863075 3.026007 11.097044 1.402629 9.064742 27 C 7.977581 3.773730 9.755366 1.402182 7.751303 28 C 9.901546 4.408750 12.200891 2.424060 9.890175 29 C 9.114535 4.955438 10.989118 2.424701 8.696927 30 C 10.019982 5.215676 12.157197 2.801043 9.726773 31 C 11.246985 6.620589 13.427234 4.229613 10.804077 32 H 4.930570 4.211799 4.837611 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646958 3.869982 34 H 2.644977 4.592451 5.110264 6.042229 4.134003 35 H 6.390868 4.862538 5.727408 4.886715 6.512241 36 H 6.128957 5.779472 4.315677 6.388857 6.559180 37 H 6.991043 4.636390 5.931113 5.351705 7.578698 38 H 3.677386 5.656736 5.119684 5.614995 3.141403 39 H 4.677420 7.270704 3.372761 7.413555 4.267015 40 H 5.003098 8.507870 2.161972 9.978245 6.284228 41 H 5.755402 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934025 5.131895 8.204525 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477141 6.176378 8.508766 1.081417 45 H 9.016676 2.729469 11.340678 2.164275 9.445105 46 H 7.369804 4.037323 8.850009 2.145964 7.037011 47 H 10.756290 5.069346 13.191309 3.407429 10.805222 48 H 9.440294 5.897361 11.142505 3.408302 8.796347 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072389 7.516130 8.388234 33 H 5.724763 4.959243 6.827005 6.196986 7.035148 34 H 7.067294 6.504695 8.287843 7.812299 8.621902 35 H 6.224123 4.673027 7.163230 5.859146 7.011344 36 H 7.682954 6.353539 8.740552 7.592823 8.705897 37 H 6.511190 5.540304 7.606906 6.790548 7.733307 38 H 6.937315 5.272639 7.792683 6.348979 7.540688 39 H 8.799836 7.016078 9.685937 8.091630 9.375337 40 H 11.144924 10.237294 12.381630 11.568079 12.580705 41 H 11.211656 9.485823 12.145384 10.565200 11.855807 42 H 9.183145 8.526884 10.302045 9.719804 10.551050 43 H 2.918823 4.319598 4.254083 5.319528 5.296676 44 H 9.628703 8.166193 10.342559 8.990600 10.053511 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352662 3.259401 0.000000 34 H 9.983730 2.602145 1.779798 0.000000 35 H 8.252685 3.058808 4.254772 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041608 2.475765 4.854601 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479937 39 H 10.524012 4.309881 4.524474 4.584989 3.530556 40 H 13.938092 4.492687 6.144220 4.648777 6.444187 41 H 13.000186 5.796713 6.597035 6.121140 5.549536 42 H 11.824344 4.890379 3.588091 2.544641 6.823653 43 H 6.630902 5.145046 4.654728 5.372549 5.919678 44 H 11.034044 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837137 5.914380 7.076231 6.693330 46 H 4.596625 5.569431 4.485393 6.007396 3.808845 47 H 2.673788 8.950449 7.708668 9.122338 8.184992 48 H 2.674431 8.045500 6.697129 8.343831 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413518 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345859 4.639835 43 H 6.815961 5.598577 6.650140 8.331177 9.347679 44 H 7.242557 8.325090 3.665313 4.650118 7.100206 45 H 7.997221 6.729802 7.455344 9.302932 11.181116 46 H 5.517895 4.921046 4.374404 6.001131 9.482336 47 H 9.728426 8.524068 8.818583 10.742201 13.283607 48 H 7.835702 7.199003 6.444913 8.069136 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775710 4.165362 9.283986 0.000000 45 H 11.649129 9.214117 2.256009 10.091605 0.000000 46 H 8.468146 7.982802 4.790293 7.426872 4.295988 47 H 13.195832 11.109496 4.703401 11.264629 2.453586 48 H 10.510195 10.134644 6.341529 8.971579 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335109055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3045 1656. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000586 -0.000002763 -0.000001872 2 9 0.000000399 -0.000002000 -0.000000354 3 9 -0.000000268 0.000001267 0.000000400 4 8 -0.000000251 0.000001289 0.000000563 5 7 0.000000088 -0.000000872 0.000002698 6 7 0.000000034 -0.000000234 -0.000001307 7 7 -0.000000163 0.000000343 0.000003355 8 7 0.000000036 -0.000000936 0.000004813 9 7 -0.000000407 0.000002055 -0.000000705 10 6 -0.000000021 0.000000074 0.000000167 11 6 0.000000129 -0.000000354 -0.000001374 12 6 0.000000189 -0.000001167 0.000001252 13 6 -0.000000090 0.000000393 0.000000213 14 6 -0.000000109 0.000000938 -0.000002434 15 6 0.000000313 -0.000000902 -0.000001518 16 6 0.000000159 -0.000000662 0.000000050 17 6 -0.000000389 0.000001743 0.000000536 18 6 0.000000182 -0.000001074 -0.000001534 19 6 0.000000063 -0.000000399 0.000000043 20 6 -0.000000400 0.000002072 0.000000627 21 6 0.000000169 -0.000001544 0.000003578 22 6 0.000000555 -0.000002469 -0.000001770 23 6 -0.000000204 0.000001001 0.000000294 24 6 0.000000135 -0.000000414 -0.000001322 25 6 -0.000000206 0.000000243 0.000004684 26 6 0.000000349 -0.000001176 -0.000001588 27 6 -0.000000163 0.000001028 -0.000000980 28 6 0.000000151 -0.000000537 -0.000001492 29 6 -0.000000246 0.000001650 -0.000000720 30 6 -0.000000136 0.000000878 -0.000001031 31 6 -0.000000309 0.000001510 -0.000000833 32 1 0.000000278 -0.000001170 -0.000001725 33 1 0.000000228 -0.000001286 0.000001270 34 1 0.000000388 -0.000002171 0.000000924 35 1 -0.000000285 0.000001785 -0.000002117 36 1 -0.000000195 0.000001375 -0.000002384 37 1 -0.000000013 0.000000625 -0.000003537 38 1 -0.000000330 0.000001353 0.000001635 39 1 -0.000000536 0.000002572 0.000000770 40 1 0.000000242 -0.000001236 -0.000000179 41 1 -0.000000645 0.000003130 0.000000877 42 1 0.000000410 -0.000002591 0.000003253 43 1 0.000000729 -0.000003339 -0.000001976 44 1 -0.000000385 0.000001062 0.000005473 45 1 0.000000508 -0.000002281 -0.000001964 46 1 -0.000000302 0.000001598 -0.000000694 47 1 0.000000272 -0.000001154 -0.000001669 48 1 -0.000000538 0.000002748 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000017 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.50D-11 DEPred=-1.55D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.64172918D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.345902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704297 2.570917 2 9 0 -3.564819 -1.109978 1.739313 3 9 0 -6.999553 -1.094719 -1.432810 4 8 0 -0.861947 0.278060 -1.256855 5 7 0 -2.124829 2.034347 0.723233 6 7 0 1.547882 -1.024380 0.235681 7 7 0 -1.821420 2.733844 -0.390126 8 7 0 -3.503550 3.733394 0.726721 9 7 0 8.642969 0.946367 -1.673439 10 6 0 -1.552119 -0.212996 -0.137303 11 6 0 -0.886021 -1.565480 0.263592 12 6 0 -1.425653 0.802112 1.021568 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803087 -2.517112 -0.931033 15 6 0 0.477277 -1.386083 0.874175 16 6 0 -3.962272 -0.887624 0.467560 17 6 0 -3.505740 -0.250987 -1.770247 18 6 0 2.648434 -0.970092 1.060239 19 6 0 -5.297762 -1.109802 0.177564 20 6 0 -4.837588 -0.460823 -2.112653 21 6 0 -3.129633 2.640727 1.372359 22 6 0 2.400714 -1.306956 2.367874 23 6 0 -5.712833 -0.887137 -1.126572 24 6 0 3.943315 -0.567491 0.493732 25 6 0 -2.678046 3.740844 -0.344516 26 6 0 5.121883 -0.592223 1.253821 27 6 0 4.010137 -0.145519 -0.841779 28 6 0 6.330827 -0.203692 0.702313 29 6 0 5.214311 0.244657 -1.404731 30 6 0 6.383946 0.218556 -0.633786 31 6 0 7.629335 0.619731 -1.207263 32 1 0 -1.530004 -2.010456 1.028553 33 1 0 -0.367216 1.031178 1.170259 34 1 0 -1.840317 0.404090 1.947700 35 1 0 -0.145410 -2.104238 -1.697325 36 1 0 -1.793422 -2.677836 -1.364713 37 1 0 -0.405324 -3.484086 -0.612457 38 1 0 -1.056708 1.232900 -1.319143 39 1 0 -2.797721 0.074428 -2.524081 40 1 0 -5.986096 -1.444424 0.944390 41 1 0 -5.196005 -0.299722 -3.123036 42 1 0 -3.543972 2.261828 2.296362 43 1 0 3.083539 -1.339318 3.204851 44 1 0 -2.698146 4.503505 -1.110940 45 1 0 5.101921 -0.923691 2.286731 46 1 0 3.099318 -0.127566 -1.429623 47 1 0 7.236903 -0.227424 1.298225 48 1 0 5.255671 0.571064 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064540 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804407 7 N 5.922101 4.727464 6.523661 2.775370 1.349415 8 N 7.145115 4.948470 6.340055 4.780374 2.188069 9 N 9.346512 12.841554 15.776959 9.537484 11.084819 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915726 4.091202 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251817 9.965665 4.387434 5.650156 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650503 21 C 5.946310 3.793657 6.066203 4.199686 1.341154 22 C 1.711045 6.001789 10.141759 5.127952 5.860861 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123665 5.183634 6.606407 25 C 7.063505 5.353428 6.575902 4.015153 2.087647 26 C 4.700494 8.715650 12.425768 6.547298 7.726269 27 C 4.971127 8.060531 11.066326 4.908045 6.696184 28 C 6.074675 9.991023 13.529661 7.470370 8.746850 29 C 6.288426 9.423012 12.287115 6.078149 7.848196 30 C 6.761767 10.313802 13.471495 7.272876 8.805557 31 C 8.186359 11.703986 14.730736 8.498298 10.043489 32 H 2.768739 2.335917 6.067359 3.302529 4.099692 33 H 3.269606 3.890121 7.435274 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948877 6.933136 2.526417 5.187011 36 H 4.785420 3.902692 5.441939 3.101064 5.164689 37 H 3.825402 4.598871 7.061580 3.844151 5.932442 38 H 5.198059 4.597157 6.383428 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933468 2.570281 2.607771 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417575 6.092140 4.873801 2.130833 43 H 2.446576 6.811833 11.101193 6.171677 6.683348 44 H 7.998427 6.355019 7.067236 4.609480 3.128838 45 H 4.431603 8.686009 12.661355 7.040520 7.963694 46 H 4.900507 7.444327 10.145077 3.985725 6.049823 47 H 6.774614 10.846689 14.521964 8.507369 9.648225 48 H 7.112148 9.903585 12.408737 6.237577 8.161463 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693241 12.691187 0.000000 10 C 3.226060 2.969900 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424060 1.545775 13 C 4.665946 3.410361 4.382625 11.816236 1.533408 14 C 3.019358 5.376069 7.007816 10.088351 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650957 12.916636 2.574844 17 C 5.491901 3.694710 4.702143 12.207955 2.546485 18 C 1.376248 5.983501 7.751188 6.861506 4.433051 19 C 6.846423 5.213524 5.193969 14.212600 3.864356 20 C 6.826895 4.719138 5.237667 13.560918 3.841580 21 C 6.050140 2.196917 1.323096 12.277700 3.593239 22 C 2.313746 6.462278 7.934661 7.770162 4.805991 23 C 7.388677 5.366278 5.446552 14.482743 4.329510 24 C 2.452232 6.701656 8.602773 5.392137 5.542894 25 C 6.395503 1.322853 1.352428 11.736291 4.116249 26 C 3.741237 7.872403 9.663690 4.830544 6.827982 27 C 2.827723 6.519338 8.600096 4.831874 5.607096 28 C 4.875227 8.733938 10.593216 3.508965 7.927539 29 C 4.212376 7.531731 9.628888 3.510028 6.899303 30 C 5.068370 8.585690 10.581476 2.591095 7.963281 31 C 6.462915 9.718743 11.720765 1.162525 9.281021 32 H 3.327818 4.960439 6.080938 10.933113 2.142563 33 H 2.960803 2.729209 4.163567 9.448663 2.159093 34 H 4.056036 3.300537 3.916810 11.104324 2.193421 35 H 2.787443 5.284393 7.157587 9.302815 2.826534 36 H 4.057029 5.498807 6.957191 11.052077 2.764091 37 H 3.253383 6.381019 7.967711 10.130459 3.498705 38 H 3.781095 1.923717 4.052785 9.710374 1.932044 39 H 5.263832 3.546748 4.945093 11.505357 2.707553 40 H 7.578887 6.048420 5.746322 15.052523 4.727223 41 H 7.568759 5.297088 5.826754 13.970371 4.711690 42 H 6.400980 3.226019 2.151955 12.884537 4.001869 43 H 3.357589 7.319367 8.675442 7.741403 5.824768 44 H 7.099272 2.102362 2.149127 11.899182 4.950427 45 H 4.104649 8.275009 9.908391 5.631970 7.117392 46 H 2.446317 5.786353 7.946993 5.651977 4.828379 47 H 5.842012 9.678474 11.461764 3.490787 8.905496 48 H 4.841936 7.678452 9.835795 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396232 3.625457 4.913841 18 C 3.671717 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571848 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698384 8.332604 6.601822 4.727231 27 C 5.216368 5.823906 7.054961 5.366521 4.118810 28 C 7.357299 7.827935 9.436249 7.675445 5.974248 29 C 6.578294 7.091319 8.324561 6.637834 5.503837 30 C 7.539264 8.004410 9.437791 7.695822 6.303773 31 C 8.913465 9.327045 10.736866 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180702 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914104 6.384888 5.612513 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352987 6.869371 8.599110 6.911014 4.857618 46 H 4.562620 5.229532 6.210447 4.602965 3.710317 47 H 8.297154 8.727907 10.419691 8.651804 6.871307 48 H 7.041765 7.527649 8.575420 6.965473 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287125 6.820667 4.493861 4.968101 22 C 6.653918 7.288712 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791932 1.469604 9.262374 9.160180 25 C 4.871491 4.318855 7.248285 5.537531 5.044198 26 C 9.122902 9.148624 2.509623 10.487860 10.513871 27 C 8.113223 7.573743 2.480287 9.413069 8.944091 28 C 10.318467 10.142675 3.778293 11.675636 11.520575 29 C 9.433833 8.741771 3.759709 10.716431 10.101462 30 C 10.463308 9.965837 4.270439 11.784953 11.338934 31 C 11.808578 11.183247 5.698989 13.115596 12.546374 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135216 4.487857 3.620957 5.466216 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553604 3.838186 4.086075 5.572328 4.988972 36 H 3.356485 2.997680 5.341055 4.137360 3.839467 37 H 4.534305 4.626660 4.294592 5.495207 5.570967 38 H 4.016371 2.898823 4.923688 5.070988 4.218224 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665862 4.780482 7.093602 4.351204 5.340944 43 H 7.572334 8.327945 2.219236 8.914222 9.580807 44 H 5.757947 4.867452 7.953628 6.318818 5.497744 45 H 9.245013 9.539572 2.743362 10.613040 10.879461 46 H 7.351397 6.614987 2.666938 8.605741 7.973209 47 H 11.249328 11.172308 4.654271 12.615558 12.549179 48 H 9.774629 8.825228 4.627522 11.001999 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036209 8.844040 0.000000 24 C 7.816089 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589253 7.943982 0.000000 26 C 8.863043 3.026007 11.097041 1.402629 9.064714 27 C 7.977586 3.773731 9.755370 1.402182 7.751314 28 C 9.901515 4.408749 12.200888 2.424060 9.890147 29 C 9.114537 4.955439 10.989122 2.424701 8.696935 30 C 10.019966 5.215677 12.157197 2.801043 9.726761 31 C 11.246967 6.620589 13.427234 4.229613 10.804063 32 H 4.930570 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646947 3.869983 34 H 2.644976 4.592447 5.110264 6.042218 4.134002 35 H 6.390872 4.862535 5.727415 4.886717 6.512244 36 H 6.128959 5.779472 4.315680 6.388860 6.559178 37 H 6.991044 4.636391 5.931113 5.351715 7.578699 38 H 3.677387 5.656742 5.119682 5.614994 3.141404 39 H 4.677425 7.270706 3.372761 7.413557 4.267018 40 H 5.003099 8.507867 2.161972 9.978243 6.284225 41 H 5.755407 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934019 5.131901 8.204510 3.148261 43 H 7.602783 1.080661 9.815389 2.947049 8.461792 44 H 3.134150 8.477145 6.176374 8.508760 1.081417 45 H 9.016631 2.729468 11.340673 2.164275 9.445064 46 H 7.369829 4.037324 8.850016 2.145964 7.037044 47 H 10.756248 5.069345 13.191305 3.407429 10.805182 48 H 9.440308 5.897363 11.142511 3.408302 8.796369 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072391 7.516129 8.388234 33 H 5.724738 4.959246 6.826980 6.196985 7.035134 34 H 7.067273 6.504696 8.287822 7.812297 8.621890 35 H 6.224133 4.673020 7.163239 5.859141 7.011346 36 H 7.682965 6.353533 8.740561 7.592818 8.705899 37 H 6.511213 5.540299 7.606927 6.790547 7.733318 38 H 6.937305 5.272649 7.792673 6.348986 7.540685 39 H 8.799835 7.016084 9.685936 8.091636 9.375339 40 H 11.144918 10.237296 12.381624 11.568080 12.580703 41 H 11.211656 9.485829 12.145385 10.565207 11.855810 42 H 9.183112 8.526887 10.302011 9.719803 10.551032 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628676 8.166207 10.342532 8.990610 10.053500 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352648 3.259402 0.000000 34 H 9.983717 2.602145 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498501 4.713484 4.524660 1.776397 37 H 9.041619 2.475764 4.854600 4.871501 1.774394 38 H 8.708377 4.031755 2.590987 3.460237 3.479939 39 H 10.524014 4.309879 4.524475 4.584990 3.530561 40 H 13.938089 4.492687 6.144220 4.648776 6.444193 41 H 13.000189 5.796711 6.597035 6.121140 5.549543 42 H 11.824325 4.890380 3.588089 2.544640 6.823656 43 H 6.630903 5.145045 4.654732 5.372547 5.919675 44 H 11.034032 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837142 5.914346 7.076201 6.693346 46 H 4.596624 5.569428 4.485413 6.007409 3.808826 47 H 2.673788 8.950452 7.708637 9.122311 8.185005 48 H 2.674431 8.045498 6.697137 8.343837 6.072746 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150826 4.694772 2.413516 0.000000 40 H 4.942852 6.142395 6.049010 4.950044 0.000000 41 H 4.508291 6.276448 4.768306 2.500100 4.298667 42 H 6.392822 7.164347 4.507444 5.345866 4.639839 43 H 6.815959 5.598575 6.650149 8.331180 9.347675 44 H 7.242554 8.325091 3.665314 4.650120 7.100201 45 H 7.997238 6.729834 7.455328 9.302929 11.181108 46 H 5.517879 4.921027 4.374428 6.001142 9.482342 47 H 9.728439 8.524095 8.818568 10.742198 13.283599 48 H 7.835691 7.198994 6.444927 8.069144 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472524 7.597204 0.000000 44 H 5.775709 4.165362 9.283993 0.000000 45 H 11.649128 9.214070 2.256004 10.091565 0.000000 46 H 8.468156 7.982823 4.790296 7.426908 4.295989 47 H 13.195831 11.109452 4.703399 11.264589 2.453586 48 H 10.510204 10.134655 6.341533 8.971605 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335939692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1343 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000649 -0.000002624 -0.000001832 2 9 0.000000398 -0.000002002 -0.000000324 3 9 -0.000000325 0.000001268 0.000000354 4 8 -0.000000339 0.000001326 0.000000616 5 7 0.000000041 -0.000000743 0.000002680 6 7 0.000000054 -0.000000182 -0.000001276 7 7 -0.000000319 0.000000307 0.000003620 8 7 0.000000025 -0.000000839 0.000004885 9 7 -0.000000340 0.000002053 -0.000000729 10 6 -0.000000091 0.000000088 0.000000246 11 6 0.000000158 -0.000000322 -0.000001457 12 6 0.000000192 -0.000001153 0.000001216 13 6 -0.000000070 0.000000324 0.000000437 14 6 -0.000000143 0.000001016 -0.000002358 15 6 0.000000100 -0.000001051 -0.000001580 16 6 0.000000199 -0.000000608 -0.000000206 17 6 -0.000000311 0.000001765 0.000000595 18 6 0.000000597 -0.000001012 -0.000001366 19 6 -0.000000041 -0.000000379 -0.000000149 20 6 -0.000000465 0.000002065 0.000000561 21 6 0.000000312 -0.000001842 0.000003554 22 6 0.000000482 -0.000002508 -0.000001945 23 6 -0.000000094 0.000000927 0.000000645 24 6 0.000000074 -0.000000425 -0.000001405 25 6 -0.000000061 0.000000259 0.000004358 26 6 0.000000092 -0.000001189 -0.000001710 27 6 -0.000000171 0.000000947 -0.000000642 28 6 0.000000145 -0.000000567 -0.000001477 29 6 -0.000000372 0.000001666 -0.000000774 30 6 -0.000000105 0.000000855 -0.000000978 31 6 -0.000000250 0.000001566 -0.000000879 32 1 0.000000289 -0.000001201 -0.000001737 33 1 0.000000201 -0.000001277 0.000001277 34 1 0.000000422 -0.000002155 0.000000901 35 1 -0.000000283 0.000001772 -0.000002135 36 1 -0.000000205 0.000001351 -0.000002403 37 1 0.000000021 0.000000594 -0.000003559 38 1 -0.000000277 0.000001306 0.000001644 39 1 -0.000000540 0.000002588 0.000000720 40 1 0.000000299 -0.000001221 -0.000000198 41 1 -0.000000635 0.000003140 0.000000857 42 1 0.000000389 -0.000002605 0.000003255 43 1 0.000000693 -0.000003337 -0.000002008 44 1 -0.000000420 0.000001128 0.000005462 45 1 0.000000535 -0.000002303 -0.000001965 46 1 -0.000000295 0.000001638 -0.000000720 47 1 0.000000304 -0.000001180 -0.000001671 48 1 -0.000000515 0.000002777 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001493 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 0.000000049 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.64D-11 DEPred=-3.35D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.09010456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.624648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704241 2.570937 2 9 0 -3.564825 -1.109985 1.739312 3 9 0 -6.999543 -1.094748 -1.432831 4 8 0 -0.861946 0.278069 -1.256842 5 7 0 -2.124848 2.034353 0.723232 6 7 0 1.547886 -1.024374 0.235688 7 7 0 -1.821431 2.733851 -0.390123 8 7 0 -3.503580 3.733391 0.726704 9 7 0 8.642980 0.946325 -1.673459 10 6 0 -1.552121 -0.212989 -0.137294 11 6 0 -0.886017 -1.565469 0.263606 12 6 0 -1.425668 0.802122 1.021576 13 6 0 -3.028446 -0.454671 -0.474031 14 6 0 -0.803079 -2.517103 -0.931017 15 6 0 0.477280 -1.386062 0.874188 16 6 0 -3.962272 -0.887633 0.467556 17 6 0 -3.505733 -0.250991 -1.770248 18 6 0 2.648439 -0.970075 1.060245 19 6 0 -5.297760 -1.109820 0.177552 20 6 0 -4.837578 -0.460836 -2.112661 21 6 0 -3.129665 2.640726 1.372346 22 6 0 2.400717 -1.306913 2.367886 23 6 0 -5.712825 -0.887157 -1.126585 24 6 0 3.943321 -0.567490 0.493732 25 6 0 -2.678064 3.740846 -0.344524 26 6 0 5.121902 -0.592290 1.253797 27 6 0 4.010131 -0.145462 -0.841762 28 6 0 6.330847 -0.203770 0.702285 29 6 0 5.214306 0.244704 -1.404719 30 6 0 6.383954 0.218536 -0.633796 31 6 0 7.629345 0.619700 -1.207278 32 1 0 -1.529998 -2.010447 1.028568 33 1 0 -0.367233 1.031195 1.170273 34 1 0 -1.840336 0.404101 1.947707 35 1 0 -0.145412 -2.104224 -1.697314 36 1 0 -1.793414 -2.677842 -1.364690 37 1 0 -0.405301 -3.484071 -0.612441 38 1 0 -1.056706 1.232910 -1.319129 39 1 0 -2.797712 0.074429 -2.524078 40 1 0 -5.986095 -1.444447 0.944376 41 1 0 -5.195990 -0.299737 -3.123045 42 1 0 -3.544013 2.261823 2.296343 43 1 0 3.083541 -1.339254 3.204866 44 1 0 -2.698160 4.503507 -1.110948 45 1 0 5.101949 -0.923810 2.286691 46 1 0 3.099302 -0.127458 -1.429590 47 1 0 7.236934 -0.227556 1.298179 48 1 0 5.255657 0.571155 -2.438466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601760 4.267222 6.291716 0.000000 5 N 5.064523 3.604554 6.180819 2.932601 0.000000 6 N 2.560083 5.329919 8.709044 3.119503 4.804424 7 N 5.922079 4.727471 6.523668 2.775370 1.349415 8 N 7.145098 4.948476 6.340053 4.780370 2.188069 9 N 9.346511 12.841571 15.776958 9.537492 11.084858 10 C 3.853951 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389764 3.834668 12 C 3.662106 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915736 4.091196 6.377388 2.814714 5.019897 15 C 1.747558 4.142858 7.830075 3.017308 4.300360 16 C 5.223599 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613636 3.610052 2.744650 3.653366 18 C 2.535651 6.251829 9.965667 4.387432 5.650171 19 C 6.530194 2.332842 2.342995 4.864172 4.500106 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946297 3.793660 6.066196 4.199681 1.341154 22 C 1.711045 6.001798 10.141762 5.127942 5.860860 23 C 7.489518 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630075 11.123665 5.183635 6.606432 25 C 7.063484 5.353436 6.575908 4.015150 2.087647 26 C 4.700494 8.715673 12.425773 6.547310 7.726328 27 C 4.971125 8.060534 11.066319 4.908035 6.696176 28 C 6.074674 9.991046 13.529666 7.470383 8.746909 29 C 6.288424 9.423017 12.287108 6.078143 7.848197 30 C 6.761766 10.313817 13.471494 7.272881 8.805591 31 C 8.186358 11.704002 14.730735 8.498306 10.043525 32 H 2.768742 2.335918 6.067364 3.302529 4.099693 33 H 3.269583 3.890123 7.435275 2.588982 2.072530 34 H 3.396696 2.304289 6.347598 3.352948 2.058642 35 H 4.379236 4.948868 6.933116 2.526412 5.187006 36 H 4.785426 3.902679 5.441930 3.101076 5.164692 37 H 3.825417 4.598872 7.061581 3.844149 5.932442 38 H 5.198038 4.597160 6.383433 0.976490 2.440180 39 H 6.457642 4.490856 4.495906 2.322617 3.852151 40 H 6.933473 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192274 2.596473 4.753999 5.447360 42 H 5.850980 3.417573 6.092126 4.873796 2.130833 43 H 2.446577 6.811842 11.101197 6.171664 6.683341 44 H 7.998405 6.355028 7.067246 4.609479 3.128838 45 H 4.431603 8.686038 12.661365 7.040538 7.963776 46 H 4.900506 7.444319 10.145064 3.985697 6.049778 47 H 6.774614 10.846717 14.521973 8.507387 9.648303 48 H 7.112146 9.903584 12.408725 6.237564 8.161442 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956633 2.253000 0.000000 9 N 7.607158 10.693274 12.691235 0.000000 10 C 3.226067 2.969902 4.486491 10.375158 0.000000 11 C 2.493481 4.448203 5.928239 10.043063 1.560005 12 C 3.577113 2.425098 3.605136 10.424092 1.545775 13 C 4.665949 3.410366 4.382622 11.816243 1.533407 14 C 3.019350 5.376070 7.007812 10.088339 2.549510 15 C 1.297959 4.884285 6.486740 8.866183 2.552972 16 C 5.516730 4.293479 4.650959 12.916646 2.574843 17 C 5.491901 3.694712 4.702135 12.207956 2.546485 18 C 1.376248 5.983508 7.751205 6.861505 4.433056 19 C 6.846426 5.213533 5.193972 14.212607 3.864356 20 C 6.826893 4.719142 5.237660 13.560916 3.841579 21 C 6.050160 2.196917 1.323096 12.277748 3.593236 22 C 2.313746 6.462269 7.934662 7.770161 4.805988 23 C 7.388677 5.366286 5.446550 14.482744 4.329510 24 C 2.452231 6.701673 8.602801 5.392137 5.542901 25 C 6.395516 1.322852 1.352429 11.736330 4.116249 26 C 3.741234 7.872456 9.663761 4.830544 6.828000 27 C 2.827726 6.519320 8.600083 4.831875 5.607092 28 C 4.875225 8.733992 10.593290 3.508965 7.927557 29 C 4.212378 7.531723 9.628885 3.510029 6.899303 30 C 5.068371 8.585717 10.581517 2.591095 7.963292 31 C 6.462915 9.718773 11.720810 1.162525 9.281032 32 H 3.327818 4.960442 6.080940 10.933112 2.142564 33 H 2.960828 2.729205 4.163567 9.448702 2.159094 34 H 4.056057 3.300537 3.916811 11.104358 2.193421 35 H 2.787442 5.284388 7.157577 9.302809 2.826528 36 H 4.057025 5.498816 6.957191 11.052070 2.764095 37 H 3.253363 6.381019 7.967710 10.130428 3.498706 38 H 3.781096 1.923715 4.052781 9.710386 1.932044 39 H 5.263830 3.546747 4.945082 11.505355 2.707554 40 H 7.578890 6.048428 5.746326 15.052531 4.727222 41 H 7.568755 5.297090 5.826744 13.970364 4.711690 42 H 6.401002 3.226019 2.151956 12.884590 4.001864 43 H 3.357589 7.319349 8.675435 7.741401 5.824763 44 H 7.099283 2.102362 2.149127 11.899220 4.950429 45 H 4.104642 8.275083 9.908492 5.631971 7.117416 46 H 2.446323 5.786293 7.946937 5.651978 4.828362 47 H 5.842009 9.678546 11.461864 3.490787 8.905519 48 H 4.841939 7.678420 9.835765 3.492843 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156644 3.097834 1.395018 3.819906 4.485912 17 C 3.567538 3.637307 1.396233 3.625454 4.913840 18 C 3.671717 4.443031 5.903106 4.274505 2.218467 19 C 4.436045 4.400113 2.450218 4.838546 5.823461 20 C 4.741486 4.802044 2.440923 4.679925 6.166443 21 C 4.894419 2.531226 3.605667 6.109147 5.428926 22 C 3.911198 4.571849 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176928 6.524523 24 C 4.936743 5.566013 7.039519 5.325337 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166251 6.698432 8.332616 6.601796 4.727228 27 C 5.216371 5.823904 7.054955 5.366529 4.118811 28 C 7.357296 7.827982 9.436262 7.675421 5.974246 29 C 6.578296 7.091324 8.324558 6.637838 5.503838 30 C 7.539263 8.004438 9.437797 7.695811 6.303773 31 C 8.913465 9.327076 10.736873 9.001201 7.714118 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146782 2.577597 34 H 2.761544 1.089995 2.830885 4.230412 3.119049 35 H 2.164246 4.180702 3.539680 1.090966 2.741555 36 H 2.170735 4.235523 2.694637 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778565 3.744699 39 H 3.756997 3.870879 2.129760 3.637643 4.940326 40 H 5.146736 5.084341 3.426255 5.615278 6.464020 41 H 5.625597 5.710281 3.426299 5.386963 7.024526 42 H 5.083811 2.871087 3.914093 6.384881 5.612521 43 H 4.945662 5.448414 7.188404 5.796435 3.496691 44 H 6.481183 4.457258 5.009819 7.274110 6.979342 45 H 6.352978 6.869435 8.599127 6.910975 4.857613 46 H 4.562626 5.229502 6.210431 4.602994 3.710320 47 H 8.297149 8.727968 10.419708 8.651771 6.871304 48 H 7.041769 7.527639 8.575411 6.965488 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637739 6.811946 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287114 6.820687 4.493858 4.968090 22 C 6.653923 7.288709 1.372862 8.006432 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912117 7.791931 1.469603 9.262379 9.160177 25 C 4.871498 4.318853 7.248295 5.537539 5.044199 26 C 9.122917 9.148629 2.509622 10.487873 10.513874 27 C 8.113220 7.573733 2.480287 9.413066 8.944081 28 C 10.318483 10.142681 3.778292 11.675649 11.520578 29 C 9.433832 8.741763 3.759709 10.716429 10.101452 30 C 10.463316 9.965837 4.270439 11.784959 11.338931 31 C 11.808587 11.183247 5.698989 13.115603 12.546372 32 H 2.737043 3.851310 4.306125 3.966281 4.817540 33 H 4.135217 4.487856 3.620976 5.466218 5.743500 34 H 2.891719 4.126243 4.777556 4.168835 5.120367 35 H 4.553590 3.838170 4.086077 5.572311 4.988953 36 H 3.356474 2.997685 5.341052 4.137347 3.839467 37 H 4.534306 4.626662 4.294576 5.495208 5.570968 38 H 4.016374 2.898828 4.923684 5.070993 4.218229 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648331 1.083420 3.410580 41 H 3.841887 2.165503 8.915399 3.400079 1.084108 42 H 3.665853 4.780467 7.093628 4.351193 5.340927 43 H 7.572338 8.327941 2.219235 8.914228 9.580805 44 H 5.757956 4.867454 7.953635 6.318829 5.497749 45 H 9.245035 9.539582 2.743359 10.613058 10.879468 46 H 7.351385 6.614968 2.666938 8.605730 7.973192 47 H 11.249349 11.172318 4.654270 12.615575 12.549186 48 H 9.774623 8.825214 4.627522 11.001992 10.151085 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036202 8.844042 0.000000 24 C 7.816121 2.537485 9.796365 0.000000 25 C 2.088504 7.657092 5.589259 7.944002 0.000000 26 C 8.863115 3.026008 11.097048 1.402628 9.064776 27 C 7.977581 3.773728 9.755363 1.402182 7.751295 28 C 9.901587 4.408750 12.200894 2.424060 9.890211 29 C 9.114541 4.955436 10.989115 2.424701 8.696926 30 C 10.020008 5.215675 12.157198 2.801043 9.726793 31 C 11.247013 6.620588 13.427235 4.229613 10.804100 32 H 4.930571 4.211799 4.837614 5.685543 6.023356 33 H 3.203506 3.816094 6.126254 4.646976 3.869981 34 H 2.644977 4.592455 5.110263 6.042244 4.134003 35 H 6.390862 4.862544 5.727396 4.886714 6.512235 36 H 6.128955 5.779473 4.315672 6.388854 6.559184 37 H 6.991043 4.636390 5.931114 5.351690 7.578698 38 H 3.677382 5.656727 5.119687 5.614996 3.141401 39 H 4.677412 7.270701 3.372761 7.413553 4.267011 40 H 5.003098 8.507874 2.161972 9.978249 6.284234 41 H 5.755394 9.427337 2.144303 9.832587 5.512390 42 H 1.081213 6.934033 5.131887 8.204547 3.148262 43 H 7.602782 1.080661 9.815391 2.947047 8.461777 44 H 3.134151 8.477135 6.176384 8.508777 1.081417 45 H 9.016729 2.729471 11.340684 2.164274 9.445152 46 H 7.369784 4.037321 8.850002 2.145964 7.036981 47 H 10.756343 5.069347 13.191315 3.407429 10.805270 48 H 9.440288 5.897359 11.142500 3.408302 8.796332 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805121 6.137534 8.072387 7.516131 8.388233 33 H 5.724796 4.959246 6.827037 6.196994 7.035169 34 H 7.067323 6.504699 8.287871 7.812306 8.621922 35 H 6.224114 4.673035 7.163221 5.859151 7.011341 36 H 7.682942 6.353545 8.740540 7.592827 8.705892 37 H 6.511161 5.540301 7.606877 6.790541 7.733288 38 H 6.937326 5.272630 7.792696 6.348974 7.540694 39 H 8.799838 7.016072 9.685939 8.091625 9.375336 40 H 11.144932 10.237294 12.381638 11.568079 12.580710 41 H 11.211656 9.485816 12.145383 10.565194 11.855803 42 H 9.183188 8.526887 10.302089 9.719813 10.551079 43 H 2.918825 4.319595 4.254084 5.319525 5.296675 44 H 9.628735 8.166183 10.342594 8.990596 10.053529 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352685 3.259401 0.000000 34 H 9.983750 2.602147 1.779798 0.000000 35 H 8.252681 3.058808 4.254775 4.738210 0.000000 36 H 9.984335 2.498498 4.713490 4.524660 1.776397 37 H 9.041588 2.475767 4.854601 4.871506 1.774393 38 H 8.708388 4.031755 2.590981 3.460234 3.479934 39 H 10.524011 4.309884 4.524474 4.584988 3.530547 40 H 13.938096 4.492688 6.144220 4.648777 6.444177 41 H 13.000182 5.796716 6.597034 6.121138 5.549524 42 H 11.824376 4.890379 3.588092 2.544641 6.823647 43 H 6.630901 5.145047 4.654722 5.372550 5.919686 44 H 11.034065 6.955123 4.763837 5.186171 7.107915 45 H 4.580172 6.837132 5.914422 7.076268 6.693315 46 H 4.596625 5.569435 4.485379 6.007388 3.808864 47 H 2.673788 8.950446 7.708707 9.122373 8.184979 48 H 2.674430 8.045502 6.697128 8.343832 6.072767 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979798 4.813901 0.000000 39 H 3.150839 4.694775 2.413521 0.000000 40 H 4.942836 6.142395 6.049014 4.950044 0.000000 41 H 4.508294 6.276449 4.768311 2.500099 4.298667 42 H 6.392813 7.164345 4.507438 5.345850 4.639830 43 H 6.815963 5.598579 6.650128 8.331172 9.347683 44 H 7.242563 8.325090 3.665313 4.650116 7.100214 45 H 7.997202 6.729762 7.455361 9.302936 11.181126 46 H 5.517911 4.921060 4.374380 6.001120 9.482332 47 H 9.728409 8.524031 8.818601 10.742205 13.283617 48 H 7.835711 7.199005 6.444902 8.069128 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217748 0.000000 43 H 10.472520 7.597213 0.000000 44 H 5.775712 4.165363 9.283974 0.000000 45 H 11.649131 9.214174 2.256016 10.091651 0.000000 46 H 8.468137 7.982786 4.790289 7.426839 4.295988 47 H 13.195833 11.109552 4.703403 11.264677 2.453587 48 H 10.510186 10.134642 6.341526 8.971560 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333368707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3204 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 811 235. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000524 -0.000002981 -0.000002061 2 9 0.000000404 -0.000001983 -0.000000450 3 9 -0.000000175 0.000001260 0.000000463 4 8 -0.000000115 0.000001248 0.000000449 5 7 0.000000139 -0.000000981 0.000002644 6 7 0.000000239 -0.000000294 -0.000001517 7 7 0.000000062 0.000000222 0.000003193 8 7 -0.000000190 -0.000000944 0.000004750 9 7 -0.000000366 0.000002107 -0.000000739 10 6 0.000000043 0.000000053 0.000000158 11 6 0.000000006 -0.000000364 -0.000001242 12 6 0.000000121 -0.000001057 0.000001347 13 6 -0.000000181 0.000000439 -0.000000109 14 6 -0.000000043 0.000000765 -0.000002573 15 6 0.000000317 -0.000000756 -0.000001146 16 6 -0.000000043 -0.000000747 0.000000299 17 6 -0.000000364 0.000001712 0.000000600 18 6 -0.000000253 -0.000001170 -0.000001645 19 6 0.000000435 -0.000000405 0.000000400 20 6 -0.000000418 0.000002072 0.000000688 21 6 0.000000239 -0.000001368 0.000003593 22 6 0.000000647 -0.000002345 -0.000001585 23 6 -0.000000401 0.000001089 -0.000000150 24 6 0.000000250 -0.000000377 -0.000001234 25 6 -0.000000317 0.000000221 0.000005090 26 6 0.000000549 -0.000001202 -0.000001453 27 6 -0.000000175 0.000001131 -0.000001370 28 6 0.000000154 -0.000000592 -0.000001269 29 6 -0.000000284 0.000001629 -0.000000715 30 6 -0.000000103 0.000000958 -0.000001194 31 6 -0.000000448 0.000001396 -0.000000722 32 1 0.000000318 -0.000001094 -0.000001733 33 1 0.000000210 -0.000001322 0.000001257 34 1 0.000000377 -0.000002165 0.000000897 35 1 -0.000000279 0.000001811 -0.000002104 36 1 -0.000000155 0.000001426 -0.000002343 37 1 -0.000000074 0.000000669 -0.000003500 38 1 -0.000000394 0.000001443 0.000001563 39 1 -0.000000511 0.000002559 0.000000823 40 1 0.000000149 -0.000001258 -0.000000190 41 1 -0.000000677 0.000003124 0.000000854 42 1 0.000000421 -0.000002521 0.000003230 43 1 0.000000760 -0.000003331 -0.000001968 44 1 -0.000000341 0.000001001 0.000005462 45 1 0.000000497 -0.000002261 -0.000002002 46 1 -0.000000267 0.000001575 -0.000000646 47 1 0.000000271 -0.000001139 -0.000001672 48 1 -0.000000560 0.000002748 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000080 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= 2.18D-11 DEPred=-1.62D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.43329891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42806 0.57194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 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1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 -0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 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-0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.968696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570924 2 9 0 -3.564820 -1.109978 1.739314 3 9 0 -6.999550 -1.094730 -1.432815 4 8 0 -0.861947 0.278061 -1.256852 5 7 0 -2.124834 2.034350 0.723229 6 7 0 1.547883 -1.024378 0.235684 7 7 0 -1.821423 2.733845 -0.390129 8 7 0 -3.503558 3.733395 0.726711 9 7 0 8.642972 0.946357 -1.673444 10 6 0 -1.552119 -0.212994 -0.137301 11 6 0 -0.886020 -1.565477 0.263597 12 6 0 -1.425658 0.802116 1.021569 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517111 -0.931026 15 6 0 0.477278 -1.386076 0.874181 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250991 -1.770247 18 6 0 2.648435 -0.970087 1.060241 19 6 0 -5.297761 -1.109807 0.177562 20 6 0 -4.837585 -0.460830 -2.112655 21 6 0 -3.129642 2.640729 1.372351 22 6 0 2.400715 -1.306942 2.367878 23 6 0 -5.712830 -0.887145 -1.126575 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678051 3.740844 -0.344524 26 6 0 5.121891 -0.592256 1.253810 27 6 0 4.010132 -0.145488 -0.841769 28 6 0 6.330835 -0.203728 0.702301 29 6 0 5.214307 0.244685 -1.404722 30 6 0 6.383948 0.218552 -0.633788 31 6 0 7.629338 0.619724 -1.207266 32 1 0 -1.530003 -2.010452 1.028560 33 1 0 -0.367221 1.031185 1.170261 34 1 0 -1.840322 0.404096 1.947701 35 1 0 -0.145411 -2.104236 -1.697320 36 1 0 -1.793420 -2.677839 -1.364704 37 1 0 -0.405318 -3.484083 -0.612449 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797719 0.074424 -2.524081 40 1 0 -5.986096 -1.444429 0.944388 41 1 0 -5.196000 -0.299731 -3.123038 42 1 0 -3.543983 2.261830 2.296353 43 1 0 3.083540 -1.339297 3.204856 44 1 0 -2.698150 4.503504 -1.110949 45 1 0 5.101933 -0.923751 2.286712 46 1 0 3.099309 -0.127511 -1.429605 47 1 0 7.236916 -0.227486 1.298204 48 1 0 5.255662 0.571116 -2.438476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119502 4.804411 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145111 4.948472 6.340055 4.780373 2.188069 9 N 9.346511 12.841558 15.776959 9.537486 11.084828 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091200 6.377393 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650161 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123664 5.183634 6.606414 25 C 7.063500 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715658 12.425770 6.547304 7.726292 27 C 4.971126 8.060530 11.066323 4.908039 6.696173 28 C 6.074674 9.991030 13.529663 7.470376 8.746872 29 C 6.288425 9.423012 12.287112 6.078144 7.848189 30 C 6.761767 10.313806 13.471495 7.272877 8.805566 31 C 8.186358 11.703990 14.730736 8.498300 10.043498 32 H 2.768740 2.335917 6.067360 3.302529 4.099692 33 H 3.269601 3.890121 7.435275 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933130 2.526415 5.187009 36 H 4.785421 3.902688 5.441936 3.101067 5.164690 37 H 3.825406 4.598872 7.061580 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417574 6.092137 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171673 6.683347 44 H 7.998422 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686020 12.661359 7.040530 7.963731 46 H 4.900507 7.444321 10.145072 3.985709 6.049794 47 H 6.774614 10.846699 14.521968 8.507378 9.648257 48 H 7.112147 9.903581 12.408732 6.237568 8.161443 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693248 12.691198 0.000000 10 C 3.226062 2.969900 4.486492 10.375149 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424068 1.545775 13 C 4.665947 3.410363 4.382625 11.816238 1.533407 14 C 3.019356 5.376069 7.007815 10.088348 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916639 2.574844 17 C 5.491901 3.694711 4.702141 12.207955 2.546485 18 C 1.376248 5.983504 7.751194 6.861505 4.433053 19 C 6.846424 5.213527 5.193971 14.212602 3.864356 20 C 6.826894 4.719139 5.237666 13.560918 3.841579 21 C 6.050146 2.196917 1.323096 12.277711 3.593238 22 C 2.313746 6.462277 7.934663 7.770161 4.805991 23 C 7.388676 5.366281 5.446553 14.482743 4.329510 24 C 2.452232 6.701661 8.602781 5.392137 5.542896 25 C 6.395506 1.322852 1.352428 11.736300 4.116249 26 C 3.741235 7.872426 9.663718 4.830544 6.827989 27 C 2.827724 6.519323 8.600082 4.831874 5.607092 28 C 4.875226 8.733960 10.593244 3.508965 7.927546 29 C 4.212377 7.531720 9.628877 3.510028 6.899300 30 C 5.068370 8.585696 10.581486 2.591095 7.963284 31 C 6.462915 9.718750 11.720776 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960810 2.729208 4.163567 9.448673 2.159093 34 H 4.056042 3.300537 3.916810 11.104332 2.193421 35 H 2.787443 5.284391 7.157584 9.302814 2.826532 36 H 4.057028 5.498810 6.957191 11.052076 2.764092 37 H 3.253378 6.381019 7.967711 10.130451 3.498705 38 H 3.781095 1.923717 4.052784 9.710376 1.932044 39 H 5.263831 3.546748 4.945090 11.505357 2.707553 40 H 7.578888 6.048422 5.746324 15.052525 4.727222 41 H 7.568758 5.297089 5.826752 13.970369 4.711690 42 H 6.400986 3.226019 2.151955 12.884550 4.001868 43 H 3.357589 7.319362 8.675440 7.741402 5.824767 44 H 7.099275 2.102362 2.149127 11.899190 4.950428 45 H 4.104645 8.275044 9.908435 5.631970 7.117403 46 H 2.446320 5.786317 7.946958 5.651977 4.828368 47 H 5.842011 9.678505 11.461805 3.490787 8.905506 48 H 4.841938 7.678428 9.835769 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443021 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565997 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698403 8.332609 6.601811 4.727230 27 C 5.216370 5.823899 7.054957 5.366527 4.118811 28 C 7.357297 7.827952 9.436254 7.675436 5.974247 29 C 6.578295 7.091315 8.324558 6.637839 5.503837 30 C 7.539263 8.004417 9.437792 7.695819 6.303773 31 C 8.913465 9.327053 10.736868 9.001210 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352983 6.869399 8.599118 6.910996 4.857615 46 H 4.562623 5.229511 6.210438 4.602982 3.710318 47 H 8.297152 8.727932 10.419698 8.651790 6.871306 48 H 7.041768 7.527636 8.575415 6.965484 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820673 4.493861 4.968099 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318854 7.248289 5.537534 5.044199 26 C 9.122908 9.148627 2.509623 10.487865 10.513873 27 C 8.113220 7.573739 2.480287 9.413067 8.944087 28 C 10.318473 10.142678 3.778293 11.675641 11.520577 29 C 9.433831 8.741767 3.759709 10.716428 10.101458 30 C 10.463310 9.965837 4.270439 11.784954 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546374 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743501 34 H 2.891718 4.126244 4.777542 4.168834 5.120369 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356482 2.997682 5.341054 4.137356 3.839467 37 H 4.534306 4.626661 4.294587 5.495207 5.570967 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665860 4.780478 7.093610 4.351201 5.340940 43 H 7.572335 8.327944 2.219235 8.914224 9.580806 44 H 5.757950 4.867453 7.953631 6.318822 5.497746 45 H 9.245022 9.539577 2.743361 10.613047 10.879464 46 H 7.351390 6.614978 2.666938 8.605735 7.973201 47 H 11.249336 11.172313 4.654271 12.615564 12.549183 48 H 9.774624 8.825221 4.627522 11.001995 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816098 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943987 0.000000 26 C 8.863071 3.026007 11.097044 1.402629 9.064740 27 C 7.977575 3.773730 9.755366 1.402182 7.751298 28 C 9.901542 4.408750 12.200891 2.424060 9.890173 29 C 9.114529 4.955438 10.989119 2.424701 8.696922 30 C 10.019976 5.215676 12.157197 2.801043 9.726769 31 C 11.246978 6.620589 13.427234 4.229613 10.804072 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816097 6.126254 4.646955 3.869982 34 H 2.644976 4.592450 5.110264 6.042225 4.134002 35 H 6.390869 4.862537 5.727410 4.886716 6.512241 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991044 4.636390 5.931113 5.351707 7.578699 38 H 3.677386 5.656738 5.119683 5.614995 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267016 40 H 5.003099 8.507869 2.161972 9.978244 6.284228 41 H 5.755404 9.427340 2.144303 9.832591 5.512392 42 H 1.081213 6.934024 5.131898 8.204521 3.148262 43 H 7.602783 1.080661 9.815389 2.947048 8.461788 44 H 3.134150 8.477143 6.176378 8.508765 1.081417 45 H 9.016673 2.729469 11.340678 2.164275 9.445105 46 H 7.369799 4.037323 8.850010 2.145964 7.037006 47 H 10.756285 5.069346 13.191309 3.407429 10.805219 48 H 9.440287 5.897361 11.142506 3.408302 8.796341 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137533 8.072389 7.516130 8.388234 33 H 5.724761 4.959238 6.827001 6.196980 7.035143 34 H 7.067292 6.504691 8.287840 7.812294 8.621898 35 H 6.224124 4.673029 7.163231 5.859148 7.011345 36 H 7.682955 6.353541 8.740552 7.592824 8.705898 37 H 6.511192 5.540307 7.606908 6.790551 7.733310 38 H 6.937316 5.272638 7.792684 6.348977 7.540687 39 H 8.799837 7.016079 9.685938 8.091631 9.375339 40 H 11.144923 10.237294 12.381629 11.568079 12.580704 41 H 11.211657 9.485824 12.145385 10.565202 11.855808 42 H 9.183140 8.526878 10.302039 9.719798 10.551044 43 H 2.918822 4.319598 4.254083 5.319528 5.296676 44 H 9.628701 8.166189 10.342557 8.990596 10.053507 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352657 3.259401 0.000000 34 H 9.983725 2.602146 1.779798 0.000000 35 H 8.252686 3.058808 4.254771 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524660 1.776397 37 H 9.041611 2.475765 4.854600 4.871503 1.774394 38 H 8.708380 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309880 4.524474 4.584989 3.530557 40 H 13.938091 4.492687 6.144220 4.648776 6.444188 41 H 13.000188 5.796712 6.597035 6.121140 5.549538 42 H 11.824337 4.890380 3.588090 2.544640 6.823654 43 H 6.630902 5.145046 4.654730 5.372548 5.919678 44 H 11.034039 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837137 5.914379 7.076229 6.693330 46 H 4.596625 5.569432 4.485388 6.007392 3.808847 47 H 2.673788 8.950449 7.708665 9.122335 8.184993 48 H 2.674431 8.045500 6.697123 8.343827 6.072759 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942847 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598576 6.650143 8.331178 9.347677 44 H 7.242557 8.325090 3.665313 4.650119 7.100205 45 H 7.997221 6.729802 7.455346 9.302934 11.181115 46 H 5.517896 4.921049 4.374402 6.001132 9.482336 47 H 9.728426 8.524069 8.818584 10.742202 13.283606 48 H 7.835703 7.199007 6.444911 8.069137 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775711 4.165362 9.283988 0.000000 45 H 11.649130 9.214113 2.256009 10.091605 0.000000 46 H 8.468148 7.982796 4.790293 7.426868 4.295988 47 H 13.195834 11.109490 4.703401 11.264627 2.453586 48 H 10.510197 10.134637 6.341529 8.971573 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335419538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000601 -0.000002724 -0.000001856 2 9 0.000000433 -0.000002012 -0.000000265 3 9 -0.000000192 0.000001280 0.000000405 4 8 -0.000000257 0.000001244 0.000000559 5 7 0.000000102 -0.000001008 0.000002844 6 7 0.000000189 -0.000000221 -0.000001337 7 7 -0.000000065 0.000000422 0.000003213 8 7 0.000000179 -0.000001053 0.000004747 9 7 -0.000000346 0.000002063 -0.000000733 10 6 0.000000021 0.000000061 0.000000188 11 6 0.000000099 -0.000000328 -0.000001420 12 6 0.000000228 -0.000001252 0.000001212 13 6 0.000000008 0.000000395 0.000000353 14 6 -0.000000110 0.000000952 -0.000002414 15 6 0.000000156 -0.000000953 -0.000001460 16 6 -0.000000025 -0.000000671 -0.000000086 17 6 -0.000000409 0.000001762 0.000000469 18 6 0.000000328 -0.000001043 -0.000001481 19 6 0.000000068 -0.000000374 -0.000000069 20 6 -0.000000510 0.000002043 0.000000644 21 6 0.000000020 -0.000001359 0.000003535 22 6 0.000000537 -0.000002455 -0.000001869 23 6 -0.000000196 0.000000963 0.000000439 24 6 0.000000087 -0.000000418 -0.000001366 25 6 -0.000000384 0.000000338 0.000004793 26 6 0.000000204 -0.000001195 -0.000001659 27 6 -0.000000171 0.000000997 -0.000000813 28 6 0.000000171 -0.000000574 -0.000001430 29 6 -0.000000360 0.000001658 -0.000000750 30 6 -0.000000125 0.000000871 -0.000001016 31 6 -0.000000282 0.000001530 -0.000000846 32 1 0.000000281 -0.000001179 -0.000001722 33 1 0.000000235 -0.000001267 0.000001270 34 1 0.000000382 -0.000002162 0.000000930 35 1 -0.000000280 0.000001789 -0.000002126 36 1 -0.000000204 0.000001370 -0.000002391 37 1 -0.000000006 0.000000615 -0.000003538 38 1 -0.000000339 0.000001386 0.000001651 39 1 -0.000000502 0.000002593 0.000000743 40 1 0.000000277 -0.000001228 -0.000000204 41 1 -0.000000631 0.000003139 0.000000864 42 1 0.000000424 -0.000002618 0.000003246 43 1 0.000000711 -0.000003334 -0.000001990 44 1 -0.000000362 0.000001029 0.000005483 45 1 0.000000528 -0.000002300 -0.000001961 46 1 -0.000000284 0.000001627 -0.000000698 47 1 0.000000294 -0.000001173 -0.000001678 48 1 -0.000000523 0.000002774 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005483 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000032 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.46D-11 DEPred=-1.97D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.18636199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65191 0.34809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87368 0.00000 -0.00000 0.00000 0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 0.00000 -0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 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1.92724 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 -0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 -0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 -0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.957842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704270 2.570928 2 9 0 -3.564822 -1.109977 1.739314 3 9 0 -6.999548 -1.094735 -1.432818 4 8 0 -0.861946 0.278062 -1.256850 5 7 0 -2.124837 2.034351 0.723229 6 7 0 1.547884 -1.024378 0.235685 7 7 0 -1.821425 2.733846 -0.390129 8 7 0 -3.503565 3.733393 0.726707 9 7 0 8.642973 0.946351 -1.673447 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886019 -1.565475 0.263600 12 6 0 -1.425660 0.802118 1.021570 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803083 -2.517110 -0.931021 15 6 0 0.477278 -1.386072 0.874183 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505737 -0.250992 -1.770248 18 6 0 2.648436 -0.970084 1.060243 19 6 0 -5.297760 -1.109809 0.177560 20 6 0 -4.837583 -0.460833 -2.112656 21 6 0 -3.129648 2.640728 1.372348 22 6 0 2.400716 -1.306934 2.367881 23 6 0 -5.712829 -0.887148 -1.126577 24 6 0 3.943318 -0.567490 0.493733 25 6 0 -2.678055 3.740844 -0.344526 26 6 0 5.121895 -0.592271 1.253805 27 6 0 4.010131 -0.145475 -0.841765 28 6 0 6.330839 -0.203744 0.702296 29 6 0 5.214305 0.244697 -1.404719 30 6 0 6.383949 0.218549 -0.633790 31 6 0 7.629339 0.619719 -1.207269 32 1 0 -1.530002 -2.010450 1.028563 33 1 0 -0.367223 1.031188 1.170263 34 1 0 -1.840325 0.404098 1.947702 35 1 0 -0.145410 -2.104236 -1.697316 36 1 0 -1.793418 -2.677840 -1.364699 37 1 0 -0.405316 -3.484081 -0.612443 38 1 0 -1.056707 1.232902 -1.319140 39 1 0 -2.797716 0.074423 -2.524081 40 1 0 -5.986096 -1.444432 0.944385 41 1 0 -5.195997 -0.299735 -3.123040 42 1 0 -3.543990 2.261829 2.296349 43 1 0 3.083541 -1.339285 3.204859 44 1 0 -2.698153 4.503504 -1.110951 45 1 0 5.101939 -0.923778 2.286703 46 1 0 3.099305 -0.127486 -1.429598 47 1 0 7.236923 -0.227514 1.298195 48 1 0 5.255658 0.571138 -2.438470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804414 7 N 5.922093 4.727467 6.523664 2.775371 1.349415 8 N 7.145109 4.948470 6.340052 4.780372 2.188069 9 N 9.346511 12.841561 15.776958 9.537487 11.084834 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377392 2.814714 5.019898 15 C 1.747558 4.142855 7.830074 3.017311 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133287 4.650502 21 C 5.946306 3.793657 6.066199 4.199684 1.341154 22 C 1.711045 6.001794 10.141760 5.127948 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183634 6.606418 25 C 7.063497 5.353430 6.575904 4.015152 2.087647 26 C 4.700493 8.715663 12.425771 6.547306 7.726304 27 C 4.971126 8.060529 11.066321 4.908035 6.696169 28 C 6.074674 9.991035 13.529664 7.470378 8.746884 29 C 6.288425 9.423012 12.287110 6.078142 7.848187 30 C 6.761766 10.313808 13.471494 7.272877 8.805571 31 C 8.186358 11.703992 14.730735 8.498301 10.043503 32 H 2.768740 2.335918 6.067361 3.302529 4.099691 33 H 3.269598 3.890121 7.435275 2.588982 2.072531 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933128 2.526416 5.187009 36 H 4.785422 3.902687 5.441934 3.101069 5.164690 37 H 3.825408 4.598871 7.061579 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417572 6.092133 4.873799 2.130833 43 H 2.446577 6.811837 11.101195 6.171671 6.683345 44 H 7.998419 6.355021 7.067239 4.609480 3.128838 45 H 4.431602 8.686026 12.661361 7.040534 7.963747 46 H 4.900507 7.444318 10.145068 3.985702 6.049782 47 H 6.774614 10.846705 14.521969 8.507381 9.648273 48 H 7.112146 9.903580 12.408729 6.237564 8.161436 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693253 12.691207 0.000000 10 C 3.226063 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410363 4.382623 11.816238 1.533407 14 C 3.019355 5.376070 7.007813 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650956 12.916640 2.574844 17 C 5.491901 3.694712 4.702139 12.207955 2.546485 18 C 1.376248 5.983505 7.751197 6.861505 4.433053 19 C 6.846424 5.213528 5.193968 14.212603 3.864356 20 C 6.826894 4.719140 5.237663 13.560917 3.841579 21 C 6.050149 2.196917 1.323096 12.277719 3.593238 22 C 2.313746 6.462275 7.934663 7.770161 4.805990 23 C 7.388676 5.366282 5.446550 14.482743 4.329510 24 C 2.452232 6.701664 8.602787 5.392137 5.542896 25 C 6.395509 1.322853 1.352428 11.736307 4.116249 26 C 3.741235 7.872437 9.663734 4.830544 6.827993 27 C 2.827725 6.519318 8.600078 4.831874 5.607090 28 C 4.875226 8.733971 10.593260 3.508965 7.927549 29 C 4.212377 7.531716 9.628875 3.510028 6.899299 30 C 5.068370 8.585701 10.581494 2.591095 7.963285 31 C 6.462915 9.718754 11.720784 1.162525 9.281025 32 H 3.327818 4.960440 6.080937 10.933113 2.142563 33 H 2.960814 2.729207 4.163567 9.448678 2.159093 34 H 4.056045 3.300537 3.916810 11.104337 2.193421 35 H 2.787442 5.284392 7.157583 9.302813 2.826532 36 H 4.057027 5.498811 6.957190 11.052075 2.764092 37 H 3.253376 6.381020 7.967710 10.130449 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263830 3.546748 4.945088 11.505356 2.707553 40 H 7.578888 6.048423 5.746321 15.052526 4.727222 41 H 7.568757 5.297090 5.826749 13.970367 4.711690 42 H 6.400990 3.226019 2.151955 12.884558 4.001867 43 H 3.357589 7.319360 8.675440 7.741401 5.824766 44 H 7.099277 2.102362 2.149127 11.899197 4.950428 45 H 4.104644 8.275060 9.908457 5.631971 7.117408 46 H 2.446322 5.786302 7.946944 5.651977 4.828363 47 H 5.842010 9.678520 11.461826 3.490787 8.905510 48 H 4.841938 7.678418 9.835761 3.492842 7.228837 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741486 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524522 24 C 4.936743 5.566000 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698412 8.332611 6.601806 4.727229 27 C 5.216370 5.823896 7.054955 5.366530 4.118811 28 C 7.357297 7.827961 9.436257 7.675431 5.974247 29 C 6.578296 7.091313 8.324557 6.637841 5.503838 30 C 7.539263 8.004421 9.437793 7.695818 6.303773 31 C 8.913465 9.327057 10.736868 9.001209 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914098 6.384884 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352981 6.869412 8.599121 6.910987 4.857614 46 H 4.562625 5.229502 6.210434 4.602990 3.710319 47 H 8.297151 8.727943 10.419702 8.651783 6.871305 48 H 7.041769 7.527632 8.575412 6.965489 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287120 6.820677 4.493858 4.968096 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160178 25 C 4.871493 4.318854 7.248291 5.537533 5.044198 26 C 9.122911 9.148628 2.509622 10.487867 10.513873 27 C 8.113219 7.573736 2.480287 9.413065 8.944085 28 C 10.318475 10.142679 3.778292 11.675643 11.520578 29 C 9.433830 8.741765 3.759709 10.716427 10.101455 30 C 10.463311 9.965836 4.270439 11.784955 11.338932 31 C 11.808581 11.183247 5.698989 13.115599 12.546373 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743501 34 H 2.891719 4.126244 4.777545 4.168834 5.120369 35 H 4.553598 3.838180 4.086075 5.572321 4.988965 36 H 3.356480 2.997682 5.341053 4.137354 3.839466 37 H 4.534305 4.626661 4.294585 5.495206 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665856 4.780475 7.093614 4.351197 5.340936 43 H 7.572337 8.327944 2.219235 8.914225 9.580806 44 H 5.757950 4.867453 7.953632 6.318821 5.497746 45 H 9.245026 9.539579 2.743360 10.613050 10.879466 46 H 7.351387 6.614973 2.666938 8.605732 7.973197 47 H 11.249340 11.172315 4.654271 12.615568 12.549184 48 H 9.774622 8.825218 4.627522 11.001993 10.151090 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816104 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943991 0.000000 26 C 8.863086 3.026008 11.097045 1.402628 9.064753 27 C 7.977572 3.773729 9.755365 1.402182 7.751293 28 C 9.901556 4.408749 12.200892 2.424060 9.890186 29 C 9.114528 4.955437 10.989117 2.424701 8.696919 30 C 10.019983 5.215675 12.157197 2.801043 9.726775 31 C 11.246986 6.620588 13.427234 4.229613 10.804078 32 H 4.930569 4.211799 4.837611 5.685544 6.023353 33 H 3.203506 3.816096 6.126254 4.646959 3.869982 34 H 2.644977 4.592451 5.110264 6.042229 4.134003 35 H 6.390868 4.862538 5.727408 4.886715 6.512241 36 H 6.128956 5.779472 4.315676 6.388857 6.559180 37 H 6.991043 4.636390 5.931112 5.351705 7.578699 38 H 3.677385 5.656737 5.119683 5.614996 3.141403 39 H 4.677420 7.270704 3.372761 7.413555 4.267015 40 H 5.003097 8.507870 2.161972 9.978245 6.284227 41 H 5.755401 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934026 5.131894 8.204527 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477142 6.176377 8.508768 1.081417 45 H 9.016694 2.729470 11.340680 2.164275 9.445124 46 H 7.369787 4.037322 8.850006 2.145964 7.036991 47 H 10.756305 5.069346 13.191311 3.407429 10.805238 48 H 9.440280 5.897360 11.142503 3.408302 8.796331 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805122 6.137534 8.072389 7.516131 8.388234 33 H 5.724772 4.959235 6.827012 6.196979 7.035148 34 H 7.067301 6.504690 8.287848 7.812294 8.621903 35 H 6.224119 4.673032 7.163226 5.859151 7.011344 36 H 7.682950 6.353543 8.740548 7.592826 8.705897 37 H 6.511183 5.540311 7.606900 6.790554 7.733307 38 H 6.937321 5.272633 7.792689 6.348974 7.540689 39 H 8.799837 7.016076 9.685939 8.091628 9.375337 40 H 11.144926 10.237293 12.381632 11.568078 12.580705 41 H 11.211657 9.485821 12.145385 10.565199 11.855807 42 H 9.183156 8.526876 10.302054 9.719797 10.551052 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628714 8.166183 10.342570 8.990591 10.053512 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352662 3.259401 0.000000 34 H 9.983730 2.602145 1.779799 0.000000 35 H 8.252685 3.058808 4.254773 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041608 2.475765 4.854601 4.871502 1.774394 38 H 8.708382 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309881 4.524474 4.584989 3.530556 40 H 13.938092 4.492687 6.144220 4.648777 6.444186 41 H 13.000186 5.796713 6.597035 6.121140 5.549536 42 H 11.824346 4.890378 3.588091 2.544641 6.823652 43 H 6.630901 5.145046 4.654728 5.372549 5.919678 44 H 11.034046 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837134 5.914395 7.076242 6.693322 46 H 4.596625 5.569433 4.485378 6.007385 3.808857 47 H 2.673788 8.950448 7.708679 9.122347 8.184986 48 H 2.674430 8.045502 6.697118 8.343823 6.072765 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507441 5.345859 4.639833 43 H 6.815961 5.598577 6.650140 8.331177 9.347679 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997213 6.729788 7.455354 9.302935 11.181119 46 H 5.517904 4.921061 4.374391 6.001127 9.482333 47 H 9.728420 8.524058 8.818591 10.742203 13.283610 48 H 7.835708 7.199014 6.444904 8.069132 11.911476 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472523 7.597209 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649131 9.214135 2.256012 10.091625 0.000000 46 H 8.468144 7.982786 4.790292 7.426851 4.295988 47 H 13.195834 11.109511 4.703401 11.264646 2.453586 48 H 10.510193 10.134632 6.341528 8.971562 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335235734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2307 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000599 -0.000002734 -0.000001893 2 9 0.000000403 -0.000001996 -0.000000341 3 9 -0.000000300 0.000001266 0.000000394 4 8 -0.000000305 0.000001312 0.000000590 5 7 0.000000085 -0.000000816 0.000002680 6 7 0.000000005 -0.000000218 -0.000001296 7 7 -0.000000237 0.000000310 0.000003461 8 7 -0.000000003 -0.000000851 0.000004831 9 7 -0.000000402 0.000002052 -0.000000704 10 6 -0.000000039 0.000000063 0.000000209 11 6 0.000000112 -0.000000314 -0.000001379 12 6 0.000000185 -0.000001139 0.000001263 13 6 -0.000000108 0.000000372 0.000000207 14 6 -0.000000107 0.000000956 -0.000002417 15 6 0.000000275 -0.000000939 -0.000001542 16 6 0.000000210 -0.000000640 -0.000000062 17 6 -0.000000332 0.000001743 0.000000625 18 6 0.000000232 -0.000001055 -0.000001530 19 6 0.000000055 -0.000000399 0.000000049 20 6 -0.000000385 0.000002079 0.000000605 21 6 0.000000262 -0.000001700 0.000003589 22 6 0.000000549 -0.000002494 -0.000001768 23 6 -0.000000214 0.000000987 0.000000332 24 6 0.000000117 -0.000000418 -0.000001356 25 6 -0.000000128 0.000000218 0.000004575 26 6 0.000000340 -0.000001174 -0.000001608 27 6 -0.000000159 0.000001017 -0.000000928 28 6 0.000000172 -0.000000520 -0.000001531 29 6 -0.000000241 0.000001651 -0.000000718 30 6 -0.000000154 0.000000863 -0.000000992 31 6 -0.000000293 0.000001522 -0.000000847 32 1 0.000000288 -0.000001174 -0.000001740 33 1 0.000000186 -0.000001281 0.000001271 34 1 0.000000409 -0.000002156 0.000000899 35 1 -0.000000289 0.000001778 -0.000002120 36 1 -0.000000192 0.000001370 -0.000002392 37 1 -0.000000005 0.000000612 -0.000003544 38 1 -0.000000294 0.000001324 0.000001624 39 1 -0.000000550 0.000002566 0.000000771 40 1 0.000000239 -0.000001236 -0.000000182 41 1 -0.000000650 0.000003133 0.000000867 42 1 0.000000400 -0.000002595 0.000003267 43 1 0.000000736 -0.000003341 -0.000001968 44 1 -0.000000395 0.000001093 0.000005454 45 1 0.000000503 -0.000002281 -0.000001946 46 1 -0.000000305 0.000001589 -0.000000698 47 1 0.000000260 -0.000001145 -0.000001673 48 1 -0.000000533 0.000002738 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005454 RMS 0.000001490 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 0.000000023 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -9.09D-13 DEPred=-3.96D-12 R= 2.30D-01 Trust test= 2.30D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.56932768D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 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0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.654785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704300 2.570915 2 9 0 -3.564818 -1.109977 1.739314 3 9 0 -6.999554 -1.094718 -1.432808 4 8 0 -0.861947 0.278059 -1.256856 5 7 0 -2.124827 2.034347 0.723232 6 7 0 1.547881 -1.024380 0.235680 7 7 0 -1.821419 2.733843 -0.390127 8 7 0 -3.503548 3.733395 0.726721 9 7 0 8.642968 0.946369 -1.673438 10 6 0 -1.552119 -0.212996 -0.137304 11 6 0 -0.886022 -1.565481 0.263591 12 6 0 -1.425652 0.802112 1.021567 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803088 -2.517113 -0.931034 15 6 0 0.477276 -1.386084 0.874175 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505741 -0.250987 -1.770247 18 6 0 2.648434 -0.970092 1.060238 19 6 0 -5.297762 -1.109801 0.177565 20 6 0 -4.837589 -0.460823 -2.112652 21 6 0 -3.129631 2.640728 1.372359 22 6 0 2.400714 -1.306959 2.367873 23 6 0 -5.712833 -0.887136 -1.126571 24 6 0 3.943315 -0.567491 0.493732 25 6 0 -2.678045 3.740844 -0.344517 26 6 0 5.121882 -0.592222 1.253821 27 6 0 4.010137 -0.145519 -0.841778 28 6 0 6.330827 -0.203691 0.702314 29 6 0 5.214311 0.244658 -1.404730 30 6 0 6.383945 0.218558 -0.633785 31 6 0 7.629335 0.619734 -1.207261 32 1 0 -1.530005 -2.010456 1.028553 33 1 0 -0.367215 1.031178 1.170257 34 1 0 -1.840316 0.404090 1.947700 35 1 0 -0.145410 -2.104239 -1.697325 36 1 0 -1.793422 -2.677835 -1.364715 37 1 0 -0.405326 -3.484087 -0.612458 38 1 0 -1.056708 1.232899 -1.319145 39 1 0 -2.797722 0.074427 -2.524081 40 1 0 -5.986096 -1.444422 0.944391 41 1 0 -5.196006 -0.299722 -3.123035 42 1 0 -3.543969 2.261830 2.296362 43 1 0 3.083540 -1.339322 3.204850 44 1 0 -2.698146 4.503505 -1.110942 45 1 0 5.101920 -0.923690 2.286731 46 1 0 3.099318 -0.127567 -1.429623 47 1 0 7.236902 -0.227421 1.298226 48 1 0 5.255671 0.571065 -2.438492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601775 4.267222 6.291716 0.000000 5 N 5.064542 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804405 7 N 5.922103 4.727464 6.523660 2.775370 1.349415 8 N 7.145116 4.948469 6.340055 4.780375 2.188069 9 N 9.346512 12.841553 15.776960 9.537484 11.084816 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906058 14 C 3.915725 4.091203 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300357 16 C 5.223598 1.350839 3.588784 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251816 9.965665 4.387435 5.650155 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650504 21 C 5.946312 3.793657 6.066203 4.199686 1.341154 22 C 1.711045 6.001788 10.141759 5.127953 5.860861 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123665 5.183634 6.606405 25 C 7.063507 5.353427 6.575902 4.015153 2.087647 26 C 4.700494 8.715649 12.425768 6.547298 7.726266 27 C 4.971127 8.060531 11.066327 4.908045 6.696182 28 C 6.074675 9.991021 13.529661 7.470370 8.746847 29 C 6.288426 9.423012 12.287116 6.078149 7.848195 30 C 6.761767 10.313801 13.471495 7.272876 8.805555 31 C 8.186358 11.703985 14.730737 8.498298 10.043486 32 H 2.768738 2.335917 6.067359 3.302529 4.099691 33 H 3.269609 3.890120 7.435275 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948878 6.933138 2.526417 5.187011 36 H 4.785419 3.902693 5.441940 3.101063 5.164689 37 H 3.825400 4.598871 7.061579 3.844151 5.932442 38 H 5.198062 4.597157 6.383427 0.976490 2.440185 39 H 6.457648 4.490856 4.495906 2.322616 3.852157 40 H 6.933467 2.570281 2.607770 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850990 3.417575 6.092142 4.873802 2.130833 43 H 2.446576 6.811832 11.101193 6.171678 6.683349 44 H 7.998429 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686007 12.661355 7.040521 7.963692 46 H 4.900507 7.444327 10.145078 3.985725 6.049822 47 H 6.774614 10.846687 14.521964 8.507369 9.648222 48 H 7.112148 9.903584 12.408738 6.237577 8.161461 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956615 2.253001 0.000000 9 N 7.607158 10.693239 12.691184 0.000000 10 C 3.226060 2.969900 4.486493 10.375145 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577093 2.425098 3.605136 10.424058 1.545775 13 C 4.665946 3.410361 4.382625 11.816236 1.533408 14 C 3.019358 5.376069 7.007816 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516725 4.293472 4.650957 12.916636 2.574844 17 C 5.491901 3.694710 4.702144 12.207955 2.546485 18 C 1.376248 5.983501 7.751188 6.861505 4.433051 19 C 6.846423 5.213524 5.193970 14.212600 3.864356 20 C 6.826895 4.719138 5.237668 13.560919 3.841580 21 C 6.050139 2.196917 1.323096 12.277696 3.593239 22 C 2.313746 6.462279 7.934662 7.770162 4.805991 23 C 7.388677 5.366278 5.446553 14.482743 4.329510 24 C 2.452232 6.701655 8.602772 5.392137 5.542893 25 C 6.395502 1.322853 1.352428 11.736288 4.116248 26 C 3.741237 7.872402 9.663687 4.830544 6.827981 27 C 2.827723 6.519337 8.600094 4.831874 5.607096 28 C 4.875228 8.733936 10.593213 3.508965 7.927539 29 C 4.212376 7.531730 9.628886 3.510028 6.899303 30 C 5.068370 8.585688 10.581474 2.591095 7.963281 31 C 6.462915 9.718741 11.720762 1.162525 9.281020 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960802 2.729209 4.163567 9.448661 2.159093 34 H 4.056035 3.300536 3.916810 11.104321 2.193421 35 H 2.787443 5.284393 7.157588 9.302815 2.826534 36 H 4.057029 5.498806 6.957191 11.052077 2.764090 37 H 3.253385 6.381019 7.967711 10.130462 3.498705 38 H 3.781095 1.923717 4.052786 9.710373 1.932044 39 H 5.263832 3.546748 4.945094 11.505358 2.707553 40 H 7.578887 6.048419 5.746322 15.052523 4.727223 41 H 7.568759 5.297088 5.826755 13.970372 4.711690 42 H 6.400978 3.226019 2.151955 12.884533 4.001870 43 H 3.357589 7.319369 8.675443 7.741403 5.824769 44 H 7.099271 2.102362 2.149127 11.899180 4.950427 45 H 4.104649 8.275008 9.908388 5.631970 7.117392 46 H 2.446317 5.786352 7.946992 5.651977 4.828379 47 H 5.842012 9.678472 11.461761 3.490787 8.905495 48 H 4.841936 7.678451 9.835793 3.492842 7.228846 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913842 18 C 3.671717 4.443015 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571849 6.186972 4.755166 2.436597 23 C 5.068611 5.084091 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166255 6.698382 8.332603 6.601823 4.727231 27 C 5.216368 5.823905 7.054961 5.366521 4.118810 28 C 7.357299 7.827933 9.436249 7.675446 5.974248 29 C 6.578294 7.091318 8.324561 6.637834 5.503837 30 C 7.539264 8.004408 9.437791 7.695823 6.303773 31 C 8.913465 9.327043 10.736866 9.001214 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539694 1.090966 2.741550 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870882 2.129759 3.637642 4.940329 40 H 5.146737 5.084341 3.426256 5.615288 6.464017 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083812 2.871087 3.914104 6.384888 5.612513 43 H 4.945662 5.448419 7.188406 5.796429 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352987 6.869369 8.599109 6.911015 4.857618 46 H 4.562620 5.229531 6.210447 4.602965 3.710317 47 H 8.297154 8.727905 10.419690 8.651804 6.871307 48 H 7.041766 7.527647 8.575421 6.965473 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384555 2.782601 7.996290 0.000000 20 C 2.757868 1.391076 8.146602 2.424464 0.000000 21 C 3.736471 4.287126 6.820665 4.493861 4.968102 22 C 6.653917 7.288712 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791933 1.469604 9.262373 9.160180 25 C 4.871491 4.318855 7.248285 5.537530 5.044198 26 C 9.122901 9.148624 2.509623 10.487860 10.513871 27 C 8.113223 7.573744 2.480287 9.413069 8.944092 28 C 10.318466 10.142675 3.778293 11.675635 11.520575 29 C 9.433833 8.741771 3.759709 10.716430 10.101462 30 C 10.463308 9.965837 4.270439 11.784952 11.338935 31 C 11.808577 11.183247 5.698989 13.115596 12.546375 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135217 4.487857 3.620956 5.466216 5.743501 34 H 2.891718 4.126245 4.777535 4.168834 5.120369 35 H 4.553605 3.838188 4.086075 5.572329 4.988974 36 H 3.356486 2.997680 5.341055 4.137361 3.839467 37 H 4.534305 4.626660 4.294593 5.495207 5.570966 38 H 4.016371 2.898823 4.923689 5.070988 4.218223 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665863 4.780483 7.093601 4.351205 5.340945 43 H 7.572334 8.327946 2.219236 8.914222 9.580807 44 H 5.757946 4.867452 7.953628 6.318817 5.497744 45 H 9.245013 9.539572 2.743362 10.613039 10.879461 46 H 7.351397 6.614988 2.666938 8.605741 7.973210 47 H 11.249328 11.172308 4.654271 12.615557 12.549179 48 H 9.774629 8.825228 4.627522 11.002000 10.151101 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036210 8.844040 0.000000 24 C 7.816087 2.537485 9.796365 0.000000 25 C 2.088503 7.657099 5.589253 7.943980 0.000000 26 C 8.863041 3.026007 11.097040 1.402629 9.064712 27 C 7.977585 3.773731 9.755370 1.402182 7.751313 28 C 9.901512 4.408749 12.200888 2.424060 9.890145 29 C 9.114534 4.955439 10.989122 2.424701 8.696933 30 C 10.019963 5.215676 12.157197 2.801043 9.726759 31 C 11.246964 6.620589 13.427234 4.229613 10.804061 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816097 6.126254 4.646945 3.869983 34 H 2.644976 4.592447 5.110264 6.042216 4.134002 35 H 6.390872 4.862534 5.727417 4.886717 6.512245 36 H 6.128959 5.779472 4.315681 6.388860 6.559177 37 H 6.991044 4.636391 5.931113 5.351716 7.578699 38 H 3.677388 5.656744 5.119681 5.614994 3.141404 39 H 4.677426 7.270707 3.372761 7.413557 4.267018 40 H 5.003099 8.507866 2.161972 9.978242 6.284224 41 H 5.755408 9.427341 2.144303 9.832594 5.512392 42 H 1.081213 6.934019 5.131903 8.204508 3.148261 43 H 7.602783 1.080661 9.815389 2.947049 8.461793 44 H 3.134150 8.477146 6.176374 8.508759 1.081417 45 H 9.016628 2.729467 11.340673 2.164275 9.445062 46 H 7.369828 4.037324 8.850017 2.145964 7.037043 47 H 10.756244 5.069345 13.191305 3.407429 10.805180 48 H 9.440306 5.897363 11.142512 3.408302 8.796367 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072392 7.516129 8.388234 33 H 5.724735 4.959244 6.826978 6.196983 7.035132 34 H 7.067270 6.504695 8.287819 7.812295 8.621888 35 H 6.224133 4.673020 7.163239 5.859141 7.011347 36 H 7.682965 6.353533 8.740562 7.592818 8.705900 37 H 6.511215 5.540301 7.606930 6.790549 7.733320 38 H 6.937305 5.272649 7.792673 6.348986 7.540685 39 H 8.799835 7.016085 9.685937 8.091637 9.375340 40 H 11.144917 10.237296 12.381624 11.568080 12.580702 41 H 11.211657 9.485830 12.145385 10.565208 11.855811 42 H 9.183108 8.526885 10.302008 9.719801 10.551028 43 H 2.918821 4.319601 4.254082 5.319531 5.296677 44 H 9.628674 8.166206 10.342530 8.990609 10.053498 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352645 3.259402 0.000000 34 H 9.983715 2.602145 1.779798 0.000000 35 H 8.252687 3.058808 4.254769 4.738210 0.000000 36 H 9.984343 2.498502 4.713483 4.524661 1.776397 37 H 9.041621 2.475763 4.854600 4.871501 1.774394 38 H 8.708377 4.031755 2.590987 3.460237 3.479939 39 H 10.524014 4.309878 4.524475 4.584990 3.530562 40 H 13.938088 4.492686 6.144220 4.648777 6.444195 41 H 13.000190 5.796711 6.597035 6.121141 5.549545 42 H 11.824321 4.890380 3.588089 2.544640 6.823657 43 H 6.630903 5.145045 4.654733 5.372547 5.919673 44 H 11.034029 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837142 5.914343 7.076198 6.693346 46 H 4.596624 5.569428 4.485411 6.007408 3.808826 47 H 2.673788 8.950452 7.708634 9.122308 8.185005 48 H 2.674431 8.045498 6.697135 8.343835 6.072746 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979783 4.813903 0.000000 39 H 3.150825 4.694772 2.413516 0.000000 40 H 4.942853 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276447 4.768305 2.500100 4.298667 42 H 6.392823 7.164347 4.507444 5.345867 4.639840 43 H 6.815959 5.598575 6.650151 8.331181 9.347674 44 H 7.242553 8.325090 3.665314 4.650119 7.100200 45 H 7.997239 6.729836 7.455329 9.302929 11.181107 46 H 5.517879 4.921028 4.374429 6.001143 9.482342 47 H 9.728440 8.524098 8.818568 10.742198 13.283598 48 H 7.835691 7.198996 6.444927 8.069145 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217768 0.000000 43 H 10.472525 7.597204 0.000000 44 H 5.775709 4.165362 9.283995 0.000000 45 H 11.649128 9.214067 2.256004 10.091563 0.000000 46 H 8.468157 7.982821 4.790296 7.426908 4.295989 47 H 13.195832 11.109448 4.703399 11.264587 2.453586 48 H 10.510205 10.134653 6.341533 8.971603 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336146246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2883 1263. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000668 -0.000002601 -0.000001712 2 9 0.000000412 -0.000002019 -0.000000259 3 9 -0.000000268 0.000001277 0.000000375 4 8 -0.000000328 0.000001277 0.000000625 5 7 0.000000057 -0.000000904 0.000002827 6 7 0.000000070 -0.000000165 -0.000001235 7 7 -0.000000222 0.000000490 0.000003323 8 7 0.000000293 -0.000001038 0.000004802 9 7 -0.000000483 0.000002001 -0.000000660 10 6 0.000000001 0.000000101 0.000000154 11 6 0.000000171 -0.000000344 -0.000001521 12 6 0.000000249 -0.000001283 0.000001164 13 6 0.000000035 0.000000389 0.000000448 14 6 -0.000000148 0.000001047 -0.000002344 15 6 0.000000244 -0.000001028 -0.000001677 16 6 0.000000207 -0.000000627 -0.000000053 17 6 -0.000000478 0.000001772 0.000000388 18 6 0.000000473 -0.000001031 -0.000001384 19 6 -0.000000193 -0.000000393 -0.000000219 20 6 -0.000000403 0.000002061 0.000000621 21 6 -0.000000007 -0.000001486 0.000003543 22 6 0.000000479 -0.000002525 -0.000001971 23 6 -0.000000097 0.000000943 0.000000556 24 6 0.000000065 -0.000000446 -0.000001357 25 6 -0.000000275 0.000000321 0.000004534 26 6 0.000000103 -0.000001183 -0.000001708 27 6 -0.000000211 0.000000936 -0.000000629 28 6 0.000000106 -0.000000607 -0.000001395 29 6 -0.000000449 0.000001678 -0.000000850 30 6 -0.000000266 0.000000785 -0.000000857 31 6 0.000000194 0.000001722 -0.000001096 32 1 0.000000238 -0.000001228 -0.000001697 33 1 0.000000268 -0.000001260 0.000001278 34 1 0.000000379 -0.000002190 0.000000957 35 1 -0.000000283 0.000001779 -0.000002127 36 1 -0.000000233 0.000001343 -0.000002413 37 1 0.000000028 0.000000593 -0.000003552 38 1 -0.000000310 0.000001315 0.000001710 39 1 -0.000000536 0.000002587 0.000000736 40 1 0.000000311 -0.000001222 -0.000000173 41 1 -0.000000615 0.000003134 0.000000902 42 1 0.000000417 -0.000002655 0.000003259 43 1 0.000000673 -0.000003340 -0.000002018 44 1 -0.000000393 0.000001069 0.000005490 45 1 0.000000532 -0.000002306 -0.000001973 46 1 -0.000000309 0.000001644 -0.000000723 47 1 0.000000330 -0.000001179 -0.000001676 48 1 -0.000000496 0.000002792 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005490 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000062 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= -5.00D-12 DEPred=-7.65D-12 R= 6.53D-01 Trust test= 6.53D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.63342418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 -0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 -0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13382 D5 -2.80664 -0.00000 0.00000 0.00001 0.00001 -2.80663 D6 -0.72663 0.00000 0.00000 0.00001 0.00001 -0.72662 D7 1.39527 0.00000 0.00000 0.00001 0.00001 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00001 -0.00001 2.10650 D14 -2.09125 -0.00000 0.00000 -0.00001 -0.00001 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00001 -0.00001 -0.03082 D16 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00001 0.00001 -0.00683 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 -0.00001 -0.00001 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24783 D32 -2.98658 0.00000 0.00000 -0.00001 -0.00001 -2.98658 D33 -2.98953 -0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22603 0.00000 0.00000 -0.00001 -0.00001 1.22603 D36 1.17757 0.00000 0.00000 -0.00001 -0.00001 1.17757 D37 -2.93882 0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 0.00000 0.00000 -0.00001 -0.00001 -0.89005 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12605 0.00000 0.00000 -0.00001 -0.00001 1.12603 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06563 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 -0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 -0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92545 0.00000 0.00000 -0.00002 -0.00002 1.92543 D64 -1.24354 0.00000 0.00000 -0.00002 -0.00002 -1.24356 D65 -2.17935 0.00000 0.00000 -0.00002 -0.00002 -2.17938 D66 0.93484 -0.00000 0.00000 -0.00002 -0.00002 0.93482 D67 -0.11274 -0.00000 0.00000 -0.00002 -0.00002 -0.11276 D68 3.00146 -0.00000 0.00000 -0.00002 -0.00002 3.00144 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13615 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D88 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D89 -3.05333 0.00000 0.00000 0.00009 0.00009 -3.05325 D90 0.08877 0.00000 0.00000 0.00009 0.00009 0.08885 D91 0.09216 0.00000 0.00000 0.00009 0.00009 0.09225 D92 -3.04893 0.00000 0.00000 0.00009 0.00009 -3.04884 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13078 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00001 -0.00001 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.489712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704233 2.570940 2 9 0 -3.564826 -1.109983 1.739313 3 9 0 -6.999541 -1.094751 -1.432832 4 8 0 -0.861946 0.278069 -1.256841 5 7 0 -2.124850 2.034353 0.723230 6 7 0 1.547887 -1.024375 0.235689 7 7 0 -1.821431 2.733851 -0.390125 8 7 0 -3.503584 3.733390 0.726699 9 7 0 8.642981 0.946322 -1.673461 10 6 0 -1.552121 -0.212989 -0.137293 11 6 0 -0.886017 -1.565469 0.263608 12 6 0 -1.425669 0.802123 1.021576 13 6 0 -3.028445 -0.454671 -0.474031 14 6 0 -0.803078 -2.517104 -0.931013 15 6 0 0.477280 -1.386060 0.874190 16 6 0 -3.962272 -0.887633 0.467556 17 6 0 -3.505732 -0.250993 -1.770248 18 6 0 2.648439 -0.970073 1.060246 19 6 0 -5.297760 -1.109821 0.177552 20 6 0 -4.837576 -0.460839 -2.112661 21 6 0 -3.129669 2.640725 1.372341 22 6 0 2.400717 -1.306906 2.367889 23 6 0 -5.712824 -0.887160 -1.126585 24 6 0 3.943322 -0.567490 0.493732 25 6 0 -2.678065 3.740846 -0.344528 26 6 0 5.121905 -0.592305 1.253792 27 6 0 4.010128 -0.145448 -0.841757 28 6 0 6.330851 -0.203786 0.702280 29 6 0 5.214304 0.244718 -1.404715 30 6 0 6.383955 0.218535 -0.633797 31 6 0 7.629346 0.619698 -1.207279 32 1 0 -1.529997 -2.010446 1.028571 33 1 0 -0.367234 1.031198 1.170273 34 1 0 -1.840337 0.404103 1.947707 35 1 0 -0.145412 -2.104224 -1.697312 36 1 0 -1.793413 -2.677844 -1.364686 37 1 0 -0.405299 -3.484071 -0.612437 38 1 0 -1.056706 1.232909 -1.319128 39 1 0 -2.797711 0.074427 -2.524078 40 1 0 -5.986095 -1.444447 0.944375 41 1 0 -5.195988 -0.299741 -3.123046 42 1 0 -3.544018 2.261823 2.296338 43 1 0 3.083541 -1.339244 3.204868 44 1 0 -2.698161 4.503507 -1.110952 45 1 0 5.101954 -0.923838 2.286682 46 1 0 3.099297 -0.127433 -1.429581 47 1 0 7.236939 -0.227584 1.298170 48 1 0 5.255652 0.571180 -2.438459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601759 4.267222 6.291716 0.000000 5 N 5.064521 3.604553 6.180818 2.932600 0.000000 6 N 2.560083 5.329920 8.709044 3.119503 4.804426 7 N 5.922076 4.727472 6.523669 2.775370 1.349415 8 N 7.145096 4.948475 6.340050 4.780369 2.188069 9 N 9.346511 12.841572 15.776958 9.537493 11.084861 10 C 3.853950 2.894345 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361970 2.389764 3.834668 12 C 3.662104 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915738 4.091196 6.377387 2.814714 5.019897 15 C 1.747558 4.142859 7.830075 3.017308 4.300361 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613637 3.610052 2.744650 3.653365 18 C 2.535651 6.251830 9.965667 4.387432 5.650173 19 C 6.530195 2.332843 2.342995 4.864172 4.500105 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946295 3.793658 6.066193 4.199681 1.341154 22 C 1.711045 6.001799 10.141763 5.127941 5.860860 23 C 7.489518 3.588442 1.338851 4.990565 4.983032 24 C 3.976363 7.630076 11.123664 5.183635 6.606434 25 C 7.063482 5.353436 6.575907 4.015150 2.087647 26 C 4.700493 8.715677 12.425774 6.547313 7.726338 27 C 4.971124 8.060533 11.066317 4.908031 6.696169 28 C 6.074674 9.991049 13.529667 7.470386 8.746919 29 C 6.288424 9.423017 12.287106 6.078140 7.848192 30 C 6.761766 10.313818 13.471494 7.272881 8.805594 31 C 8.186358 11.704003 14.730735 8.498306 10.043528 32 H 2.768743 2.335919 6.067365 3.302529 4.099693 33 H 3.269580 3.890123 7.435275 2.588982 2.072530 34 H 3.396694 2.304289 6.347598 3.352948 2.058642 35 H 4.379238 4.948868 6.933114 2.526411 5.187005 36 H 4.785427 3.902679 5.441929 3.101077 5.164692 37 H 3.825420 4.598873 7.061582 3.844148 5.932442 38 H 5.198035 4.597159 6.383434 0.976490 2.440179 39 H 6.457641 4.490857 4.495906 2.322617 3.852151 40 H 6.933473 2.570279 2.607772 5.836893 5.201939 41 H 8.350778 5.192275 2.596473 4.753999 5.447359 42 H 5.850979 3.417570 6.092121 4.873795 2.130833 43 H 2.446577 6.811842 11.101198 6.171662 6.683339 44 H 7.998402 6.355028 7.067246 4.609479 3.128838 45 H 4.431603 8.686043 12.661366 7.040542 7.963792 46 H 4.900505 7.444316 10.145061 3.985689 6.049763 47 H 6.774614 10.846722 14.521974 8.507391 9.648317 48 H 7.112145 9.903581 12.408722 6.237559 8.161432 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.956635 2.253000 0.000000 9 N 7.607159 10.693276 12.691239 0.000000 10 C 3.226067 2.969902 4.486490 10.375159 0.000000 11 C 2.493481 4.448204 5.928239 10.043064 1.560005 12 C 3.577115 2.425098 3.605136 10.424094 1.545775 13 C 4.665949 3.410366 4.382621 11.816244 1.533407 14 C 3.019349 5.376070 7.007811 10.088339 2.549510 15 C 1.297959 4.884285 6.486741 8.866183 2.552971 16 C 5.516731 4.293480 4.650957 12.916647 2.574844 17 C 5.491901 3.694713 4.702133 12.207956 2.546485 18 C 1.376248 5.983509 7.751207 6.861506 4.433056 19 C 6.846427 5.213533 5.193970 14.212608 3.864356 20 C 6.826893 4.719143 5.237658 13.560916 3.841579 21 C 6.050163 2.196917 1.323096 12.277753 3.593235 22 C 2.313746 6.462268 7.934662 7.770161 4.805988 23 C 7.388677 5.366286 5.446548 14.482744 4.329510 24 C 2.452231 6.701674 8.602804 5.392138 5.542901 25 C 6.395518 1.322852 1.352428 11.736333 4.116249 26 C 3.741233 7.872465 9.663774 4.830545 6.828003 27 C 2.827726 6.519312 8.600076 4.831875 5.607089 28 C 4.875225 8.734001 10.593302 3.508966 7.927560 29 C 4.212378 7.531716 9.628879 3.510029 6.899301 30 C 5.068371 8.585718 10.581520 2.591096 7.963292 31 C 6.462916 9.718775 11.720814 1.162525 9.281033 32 H 3.327818 4.960442 6.080939 10.933112 2.142564 33 H 2.960830 2.729205 4.163567 9.448704 2.159094 34 H 4.056059 3.300537 3.916811 11.104360 2.193421 35 H 2.787441 5.284388 7.157575 9.302809 2.826528 36 H 4.057025 5.498818 6.957190 11.052070 2.764096 37 H 3.253361 6.381020 7.967710 10.130426 3.498706 38 H 3.781096 1.923715 4.052780 9.710387 1.932044 39 H 5.263830 3.546748 4.945080 11.505355 2.707554 40 H 7.578891 6.048429 5.746324 15.052532 4.727222 41 H 7.568754 5.297091 5.826741 13.970363 4.711689 42 H 6.401005 3.226019 2.151956 12.884596 4.001863 43 H 3.357588 7.319346 8.675434 7.741401 5.824762 44 H 7.099284 2.102362 2.149127 11.899222 4.950430 45 H 4.104640 8.275098 9.908512 5.631972 7.117420 46 H 2.446325 5.786276 7.946920 5.651978 4.828356 47 H 5.842008 9.678560 11.461882 3.490787 8.905523 48 H 4.841940 7.678407 9.835752 3.492843 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903634 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819906 4.485913 17 C 3.567538 3.637306 1.396233 3.625454 4.913840 18 C 3.671717 4.443033 5.903107 4.274505 2.218466 19 C 4.436045 4.400113 2.450218 4.838546 5.823461 20 C 4.741485 4.802044 2.440923 4.679925 6.166443 21 C 4.894419 2.531227 3.605665 6.109147 5.428926 22 C 3.911198 4.571848 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176927 6.524523 24 C 4.936743 5.566015 7.039519 5.325336 3.581654 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166250 6.698439 8.332618 6.601791 4.727228 27 C 5.216371 5.823899 7.054953 5.366532 4.118811 28 C 7.357295 7.827989 9.436264 7.675417 5.974246 29 C 6.578296 7.091321 8.324556 6.637841 5.503838 30 C 7.539263 8.004440 9.437797 7.695810 6.303773 31 C 8.913466 9.327078 10.736873 9.001201 7.714119 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119050 35 H 2.164245 4.180701 3.539678 1.090966 2.741556 36 H 2.170735 4.235523 2.694637 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408445 2.729446 3.778566 3.744698 39 H 3.756997 3.870879 2.129760 3.637643 4.940326 40 H 5.146736 5.084341 3.426255 5.615278 6.464020 41 H 5.625597 5.710280 3.426299 5.386962 7.024526 42 H 5.083810 2.871087 3.914090 6.384880 5.612522 43 H 4.945662 5.448412 7.188403 5.796436 3.496691 44 H 6.481184 4.457258 5.009819 7.274111 6.979342 45 H 6.352977 6.869447 8.599131 6.910967 4.857612 46 H 4.562627 5.229491 6.210426 4.603002 3.710321 47 H 8.297148 8.727977 10.419711 8.651765 6.871304 48 H 7.041770 7.527631 8.575408 6.965493 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811946 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736466 4.287112 6.820690 4.493855 4.968087 22 C 6.653923 7.288709 1.372862 8.006432 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912117 7.791931 1.469603 9.262380 9.160176 25 C 4.871497 4.318853 7.248297 5.537538 5.044198 26 C 9.122920 9.148631 2.509622 10.487875 10.513875 27 C 8.113219 7.573731 2.480286 9.413065 8.944079 28 C 10.318485 10.142682 3.778292 11.675651 11.520579 29 C 9.433831 8.741760 3.759709 10.716427 10.101450 30 C 10.463317 9.965836 4.270439 11.784959 11.338931 31 C 11.808588 11.183247 5.698989 13.115604 12.546371 32 H 2.737044 3.851310 4.306125 3.966282 4.817541 33 H 4.135217 4.487856 3.620978 5.466218 5.743500 34 H 2.891719 4.126243 4.777558 4.168835 5.120367 35 H 4.553589 3.838168 4.086078 5.572310 4.988951 36 H 3.356474 2.997686 5.341052 4.137347 3.839467 37 H 4.534307 4.626663 4.294575 5.495209 5.570968 38 H 4.016374 2.898829 4.923683 5.070994 4.218230 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841887 2.165503 8.915398 3.400079 1.084108 42 H 3.665849 4.780463 7.093631 4.351189 5.340923 43 H 7.572339 8.327940 2.219235 8.914229 9.580804 44 H 5.757956 4.867454 7.953636 6.318829 5.497749 45 H 9.245038 9.539584 2.743359 10.613061 10.879469 46 H 7.351381 6.614963 2.666938 8.605727 7.973188 47 H 11.249352 11.172320 4.654270 12.615578 12.549187 48 H 9.774620 8.825210 4.627522 11.001990 10.151082 21 22 23 24 25 21 C 0.000000 22 C 6.867320 0.000000 23 C 5.036199 8.844042 0.000000 24 C 7.816124 2.537485 9.796365 0.000000 25 C 2.088504 7.657091 5.589258 7.944004 0.000000 26 C 8.863127 3.026009 11.097049 1.402628 9.064787 27 C 7.977575 3.773727 9.755361 1.402182 7.751287 28 C 9.901599 4.408750 12.200896 2.424060 9.890222 29 C 9.114536 4.955435 10.989114 2.424701 8.696919 30 C 10.020012 5.215675 12.157198 2.801044 9.726796 31 C 11.247018 6.620589 13.427235 4.229614 10.804103 32 H 4.930570 4.211800 4.837614 5.685543 6.023356 33 H 3.203507 3.816094 6.126254 4.646978 3.869981 34 H 2.644977 4.592455 5.110263 6.042247 4.134004 35 H 6.390861 4.862545 5.727395 4.886714 6.512234 36 H 6.128954 5.779474 4.315672 6.388853 6.559185 37 H 6.991042 4.636390 5.931115 5.351687 7.578698 38 H 3.677381 5.656724 5.119688 5.614995 3.141401 39 H 4.677411 7.270700 3.372761 7.413552 4.267011 40 H 5.003095 8.507875 2.161973 9.978249 6.284234 41 H 5.755391 9.427337 2.144303 9.832586 5.512390 42 H 1.081213 6.934034 5.131882 8.204551 3.148262 43 H 7.602782 1.080661 9.815391 2.947047 8.461775 44 H 3.134151 8.477134 6.176384 8.508779 1.081417 45 H 9.016748 2.729472 11.340686 2.164274 9.445170 46 H 7.369769 4.037320 8.849999 2.145964 7.036962 47 H 10.756360 5.069347 13.191317 3.407429 10.805286 48 H 9.440277 5.897359 11.142497 3.408302 8.796318 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805120 6.137535 8.072386 7.516132 8.388233 33 H 5.724805 4.959241 6.827045 6.196990 7.035172 34 H 7.067330 6.504695 8.287878 7.812304 8.621924 35 H 6.224110 4.673039 7.163218 5.859154 7.011341 36 H 7.682938 6.353549 8.740537 7.592830 8.705892 37 H 6.511152 5.540306 7.606869 6.790545 7.733286 38 H 6.937331 5.272624 7.792700 6.348969 7.540694 39 H 8.799839 7.016069 9.685940 8.091622 9.375336 40 H 11.144934 10.237292 12.381640 11.568078 12.580710 41 H 11.211656 9.485814 12.145383 10.565191 11.855802 42 H 9.183201 8.526883 10.302101 9.719810 10.551084 43 H 2.918826 4.319594 4.254085 5.319524 5.296674 44 H 9.628746 8.166174 10.342605 8.990588 10.053531 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352688 3.259401 0.000000 34 H 9.983753 2.602147 1.779799 0.000000 35 H 8.252681 3.058808 4.254776 4.738210 0.000000 36 H 9.984336 2.498497 4.713491 4.524660 1.776397 37 H 9.041586 2.475768 4.854602 4.871506 1.774393 38 H 8.708389 4.031755 2.590980 3.460233 3.479934 39 H 10.524011 4.309885 4.524473 4.584988 3.530545 40 H 13.938097 4.492689 6.144220 4.648776 6.444175 41 H 13.000182 5.796716 6.597033 6.121138 5.549522 42 H 11.824381 4.890378 3.588094 2.544641 6.823645 43 H 6.630901 5.145048 4.654720 5.372549 5.919687 44 H 11.034068 6.955124 4.763837 5.186171 7.107915 45 H 4.580173 6.837130 5.914436 7.076280 6.693308 46 H 4.596625 5.569436 4.485366 6.007378 3.808874 47 H 2.673789 8.950445 7.708719 9.122383 8.184974 48 H 2.674431 8.045504 6.697120 8.343826 6.072774 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979799 4.813901 0.000000 39 H 3.150840 4.694775 2.413522 0.000000 40 H 4.942835 6.142396 6.049014 4.950044 0.000000 41 H 4.508294 6.276449 4.768312 2.500099 4.298667 42 H 6.392810 7.164344 4.507436 5.345848 4.639825 43 H 6.815964 5.598581 6.650125 8.331171 9.347684 44 H 7.242565 8.325091 3.665313 4.650117 7.100214 45 H 7.997195 6.729749 7.455368 9.302938 11.181130 46 H 5.517919 4.921071 4.374368 6.001115 9.482329 47 H 9.728404 8.524021 8.818607 10.742206 13.283620 48 H 7.835717 7.199012 6.444893 8.069124 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217744 0.000000 43 H 10.472519 7.597213 0.000000 44 H 5.775712 4.165363 9.283971 0.000000 45 H 11.649132 9.214194 2.256019 10.091669 0.000000 46 H 8.468133 7.982773 4.790288 7.426820 4.295988 47 H 13.195834 11.109569 4.703404 11.264693 2.453587 48 H 10.510183 10.134633 6.341524 8.971545 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758335 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333510063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000002 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3384 447. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000455 -0.000003038 -0.000002163 2 9 0.000000372 -0.000001960 -0.000000559 3 9 -0.000000233 0.000001249 0.000000450 4 8 -0.000000104 0.000001277 0.000000446 5 7 0.000000115 -0.000000893 0.000002590 6 7 0.000000141 -0.000000336 -0.000001471 7 7 0.000000024 0.000000088 0.000003347 8 7 -0.000000388 -0.000000828 0.000004803 9 7 -0.000000291 0.000002141 -0.000000778 10 6 -0.000000026 0.000000022 0.000000207 11 6 0.000000011 -0.000000374 -0.000001143 12 6 0.000000090 -0.000000963 0.000001410 13 6 -0.000000313 0.000000391 -0.000000159 14 6 -0.000000030 0.000000734 -0.000002589 15 6 0.000000299 -0.000000717 -0.000001138 16 6 -0.000000020 -0.000000746 0.000000244 17 6 -0.000000232 0.000001698 0.000000781 18 6 -0.000000252 -0.000001167 -0.000001767 19 6 0.000000593 -0.000000395 0.000000503 20 6 -0.000000440 0.000002082 0.000000650 21 6 0.000000453 -0.000001564 0.000003595 22 6 0.000000688 -0.000002317 -0.000001500 23 6 -0.000000413 0.000001091 -0.000000140 24 6 0.000000296 -0.000000348 -0.000001250 25 6 -0.000000187 0.000000172 0.000005028 26 6 0.000000580 -0.000001207 -0.000001429 27 6 -0.000000137 0.000001151 -0.000001435 28 6 0.000000196 -0.000000548 -0.000001344 29 6 -0.000000194 0.000001617 -0.000000653 30 6 -0.000000046 0.000001000 -0.000001282 31 6 -0.000000757 0.000001277 -0.000000565 32 1 0.000000358 -0.000001057 -0.000001772 33 1 0.000000155 -0.000001330 0.000001257 34 1 0.000000405 -0.000002135 0.000000852 35 1 -0.000000283 0.000001802 -0.000002110 36 1 -0.000000126 0.000001438 -0.000002330 37 1 -0.000000088 0.000000681 -0.000003507 38 1 -0.000000372 0.000001460 0.000001485 39 1 -0.000000515 0.000002555 0.000000821 40 1 0.000000128 -0.000001260 -0.000000205 41 1 -0.000000701 0.000003127 0.000000815 42 1 0.000000416 -0.000002487 0.000003219 43 1 0.000000800 -0.000003330 -0.000001933 44 1 -0.000000351 0.000001043 0.000005430 45 1 0.000000494 -0.000002259 -0.000002001 46 1 -0.000000251 0.000001566 -0.000000632 47 1 0.000000256 -0.000001139 -0.000001666 48 1 -0.000000576 0.000002734 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005430 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000101 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= 2.82D-11 DEPred=-2.49D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.14317422D-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: 0.42090 0.57910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.141015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570925 2 9 0 -3.564820 -1.109976 1.739315 3 9 0 -6.999551 -1.094729 -1.432813 4 8 0 -0.861947 0.278059 -1.256853 5 7 0 -2.124833 2.034350 0.723228 6 7 0 1.547883 -1.024379 0.235684 7 7 0 -1.821422 2.733844 -0.390131 8 7 0 -3.503557 3.733395 0.726709 9 7 0 8.642971 0.946360 -1.673443 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886020 -1.565478 0.263598 12 6 0 -1.425657 0.802116 1.021568 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517112 -0.931024 15 6 0 0.477277 -1.386076 0.874181 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505738 -0.250992 -1.770247 18 6 0 2.648435 -0.970087 1.060242 19 6 0 -5.297761 -1.109806 0.177563 20 6 0 -4.837585 -0.460831 -2.112654 21 6 0 -3.129641 2.640729 1.372349 22 6 0 2.400715 -1.306942 2.367879 23 6 0 -5.712831 -0.887144 -1.126574 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678050 3.740844 -0.344526 26 6 0 5.121891 -0.592261 1.253809 27 6 0 4.010131 -0.145482 -0.841767 28 6 0 6.330836 -0.203733 0.702300 29 6 0 5.214305 0.244692 -1.404720 30 6 0 6.383947 0.218553 -0.633787 31 6 0 7.629337 0.619727 -1.207265 32 1 0 -1.530003 -2.010452 1.028560 33 1 0 -0.367220 1.031185 1.170260 34 1 0 -1.840321 0.404096 1.947701 35 1 0 -0.145411 -2.104238 -1.697319 36 1 0 -1.793420 -2.677840 -1.364703 37 1 0 -0.405319 -3.484084 -0.612447 38 1 0 -1.056707 1.232900 -1.319142 39 1 0 -2.797718 0.074422 -2.524081 40 1 0 -5.986096 -1.444427 0.944389 41 1 0 -5.196001 -0.299733 -3.123038 42 1 0 -3.543982 2.261831 2.296351 43 1 0 3.083540 -1.339296 3.204857 44 1 0 -2.698149 4.503503 -1.110952 45 1 0 5.101935 -0.923762 2.286708 46 1 0 3.099306 -0.127500 -1.429602 47 1 0 7.236918 -0.227495 1.298202 48 1 0 5.255659 0.571128 -2.438473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064537 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329912 8.709044 3.119501 4.804411 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145112 4.948470 6.340054 4.780373 2.188069 9 N 9.346511 12.841558 15.776959 9.537486 11.084826 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142855 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965665 4.387434 5.650160 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793657 6.066200 4.199685 1.341154 22 C 1.711045 6.001792 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123664 5.183634 6.606413 25 C 7.063501 5.353429 6.575903 4.015152 2.087647 26 C 4.700493 8.715659 12.425770 6.547305 7.726294 27 C 4.971126 8.060528 11.066322 4.908037 6.696168 28 C 6.074674 9.991030 13.529663 7.470376 8.746873 29 C 6.288425 9.423010 12.287111 6.078142 7.848184 30 C 6.761767 10.313805 13.471495 7.272876 8.805564 31 C 8.186358 11.703989 14.730736 8.498300 10.043496 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933131 2.526415 5.187009 36 H 4.785421 3.902689 5.441937 3.101067 5.164690 37 H 3.825405 4.598872 7.061580 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417573 6.092136 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683347 44 H 7.998422 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686021 12.661359 7.040531 7.963735 46 H 4.900507 7.444319 10.145070 3.985705 6.049786 47 H 6.774614 10.846700 14.521968 8.507379 9.648260 48 H 7.112147 9.903579 12.408731 6.237565 8.161436 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693246 12.691195 0.000000 10 C 3.226061 2.969900 4.486492 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577099 2.425098 3.605136 10.424066 1.545775 13 C 4.665947 3.410362 4.382624 11.816237 1.533407 14 C 3.019356 5.376069 7.007814 10.088350 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650957 12.916638 2.574844 17 C 5.491901 3.694711 4.702141 12.207955 2.546485 18 C 1.376248 5.983503 7.751193 6.861506 4.433052 19 C 6.846424 5.213526 5.193969 14.212602 3.864356 20 C 6.826894 4.719139 5.237665 13.560918 3.841579 21 C 6.050145 2.196917 1.323096 12.277709 3.593238 22 C 2.313746 6.462277 7.934663 7.770162 4.805991 23 C 7.388676 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701660 8.602780 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736297 4.116249 26 C 3.741235 7.872428 9.663721 4.830544 6.827990 27 C 2.827724 6.519318 8.600076 4.831875 5.607090 28 C 4.875226 8.733961 10.593246 3.508965 7.927546 29 C 4.212377 7.531715 9.628871 3.510029 6.899299 30 C 5.068371 8.585694 10.581484 2.591095 7.963283 31 C 6.462915 9.718747 11.720773 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960809 2.729208 4.163567 9.448671 2.159093 34 H 4.056041 3.300537 3.916810 11.104330 2.193421 35 H 2.787443 5.284391 7.157584 9.302815 2.826532 36 H 4.057028 5.498809 6.957191 11.052077 2.764092 37 H 3.253378 6.381019 7.967711 10.130454 3.498705 38 H 3.781095 1.923717 4.052784 9.710375 1.932044 39 H 5.263831 3.546748 4.945091 11.505357 2.707553 40 H 7.578888 6.048422 5.746322 15.052525 4.727222 41 H 7.568757 5.297089 5.826751 13.970369 4.711690 42 H 6.400985 3.226019 2.151955 12.884547 4.001868 43 H 3.357589 7.319362 8.675440 7.741402 5.824767 44 H 7.099274 2.102362 2.149127 11.899188 4.950428 45 H 4.104645 8.275049 9.908441 5.631971 7.117404 46 H 2.446320 5.786308 7.946949 5.651978 4.828365 47 H 5.842010 9.678508 11.461808 3.490787 8.905506 48 H 4.841938 7.678420 9.835760 3.492843 7.228837 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443020 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741485 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531227 3.605671 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565996 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698404 8.332609 6.601810 4.727229 27 C 5.216370 5.823895 7.054956 5.366530 4.118811 28 C 7.357297 7.827953 9.436254 7.675435 5.974247 29 C 6.578295 7.091311 8.324557 6.637841 5.503837 30 C 7.539263 8.004415 9.437792 7.695820 6.303773 31 C 8.913466 9.327051 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914100 6.384886 5.612515 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352982 6.869402 8.599119 6.910993 4.857615 46 H 4.562624 5.229504 6.210436 4.602986 3.710319 47 H 8.297152 8.727933 10.419699 8.651788 6.871306 48 H 7.041768 7.527631 8.575413 6.965487 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287122 6.820672 4.493860 4.968098 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871492 4.318854 7.248288 5.537533 5.044199 26 C 9.122908 9.148627 2.509623 10.487865 10.513873 27 C 8.113219 7.573738 2.480287 9.413066 8.944086 28 C 10.318473 10.142678 3.778293 11.675641 11.520577 29 C 9.433830 8.741766 3.759709 10.716427 10.101457 30 C 10.463310 9.965836 4.270439 11.784954 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546373 32 H 2.737041 3.851306 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620962 5.466217 5.743501 34 H 2.891718 4.126244 4.777541 4.168834 5.120369 35 H 4.553600 3.838182 4.086076 5.572323 4.988967 36 H 3.356483 2.997681 5.341054 4.137357 3.839467 37 H 4.534306 4.626661 4.294587 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780478 7.093609 4.351200 5.340939 43 H 7.572335 8.327944 2.219235 8.914224 9.580806 44 H 5.757949 4.867453 7.953630 6.318821 5.497746 45 H 9.245023 9.539578 2.743360 10.613048 10.879465 46 H 7.351388 6.614976 2.666938 8.605733 7.973200 47 H 11.249337 11.172314 4.654271 12.615565 12.549183 48 H 9.774623 8.825219 4.627522 11.001994 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816097 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589255 7.943986 0.000000 26 C 8.863073 3.026007 11.097044 1.402629 9.064743 27 C 7.977570 3.773729 9.755366 1.402182 7.751293 28 C 9.901543 4.408749 12.200891 2.424060 9.890174 29 C 9.114524 4.955437 10.989118 2.424701 8.696916 30 C 10.019974 5.215676 12.157197 2.801043 9.726767 31 C 11.246976 6.620589 13.427234 4.229613 10.804070 32 H 4.930570 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646953 3.869983 34 H 2.644977 4.592450 5.110264 6.042224 4.134003 35 H 6.390869 4.862537 5.727410 4.886716 6.512242 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991043 4.636390 5.931113 5.351708 7.578699 38 H 3.677386 5.656739 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267016 40 H 5.003098 8.507869 2.161972 9.978244 6.284227 41 H 5.755403 9.427340 2.144303 9.832591 5.512392 42 H 1.081213 6.934024 5.131897 8.204519 3.148262 43 H 7.602783 1.080661 9.815389 2.947048 8.461788 44 H 3.134150 8.477143 6.176377 8.508764 1.081417 45 H 9.016679 2.729469 11.340678 2.164275 9.445110 46 H 7.369791 4.037322 8.850008 2.145964 7.036997 47 H 10.756289 5.069346 13.191310 3.407429 10.805223 48 H 9.440280 5.897361 11.142505 3.408302 8.796332 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516131 8.388234 33 H 5.724762 4.959233 6.827002 6.196976 7.035141 34 H 7.067292 6.504687 8.287840 7.812291 8.621897 35 H 6.224122 4.673031 7.163230 5.859150 7.011346 36 H 7.682954 6.353543 8.740552 7.592826 8.705898 37 H 6.511190 5.540311 7.606908 6.790555 7.733312 38 H 6.937317 5.272634 7.792685 6.348974 7.540686 39 H 8.799837 7.016078 9.685939 8.091630 9.375338 40 H 11.144923 10.237293 12.381629 11.568078 12.580704 41 H 11.211657 9.485824 12.145385 10.565201 11.855808 42 H 9.183142 8.526873 10.302040 9.719793 10.551042 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628704 8.166183 10.342559 8.990589 10.053505 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352655 3.259402 0.000000 34 H 9.983724 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524660 1.776397 37 H 9.041613 2.475765 4.854600 4.871502 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309880 4.524474 4.584989 3.530557 40 H 13.938091 4.492687 6.144220 4.648776 6.444189 41 H 13.000188 5.796712 6.597035 6.121140 5.549538 42 H 11.824335 4.890379 3.588090 2.544641 6.823653 43 H 6.630902 5.145046 4.654730 5.372548 5.919678 44 H 11.034037 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837136 5.914383 7.076232 6.693327 46 H 4.596625 5.569432 4.485380 6.007386 3.808852 47 H 2.673788 8.950449 7.708667 9.122337 8.184991 48 H 2.674431 8.045501 6.697117 8.343822 6.072763 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694772 2.413518 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345862 4.639835 43 H 6.815960 5.598576 6.650143 8.331178 9.347677 44 H 7.242556 8.325090 3.665313 4.650119 7.100204 45 H 7.997219 6.729799 7.455348 9.302934 11.181115 46 H 5.517900 4.921056 4.374396 6.001130 9.482335 47 H 9.728425 8.524067 8.818586 10.742203 13.283606 48 H 7.835707 7.199013 6.444906 8.069135 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649131 9.214118 2.256010 10.091611 0.000000 46 H 8.468147 7.982789 4.790293 7.426858 4.295988 47 H 13.195834 11.109493 4.703401 11.264631 2.453586 48 H 10.510196 10.134630 6.341529 8.971564 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335869019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3073 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000002692 -0.000001879 2 9 0.000000422 -0.000002009 -0.000000287 3 9 -0.000000217 0.000001275 0.000000400 4 8 -0.000000273 0.000001266 0.000000569 5 7 0.000000114 -0.000000922 0.000002748 6 7 0.000000269 -0.000000183 -0.000001465 7 7 -0.000000141 0.000000366 0.000003365 8 7 0.000000065 -0.000000949 0.000004785 9 7 -0.000000261 0.000002090 -0.000000771 10 6 -0.000000022 0.000000089 0.000000197 11 6 0.000000058 -0.000000325 -0.000001481 12 6 0.000000185 -0.000001178 0.000001224 13 6 -0.000000016 0.000000373 0.000000330 14 6 -0.000000122 0.000000939 -0.000002413 15 6 0.000000024 -0.000001009 -0.000001348 16 6 0.000000036 -0.000000661 -0.000000099 17 6 -0.000000380 0.000001759 0.000000521 18 6 0.000000377 -0.000001076 -0.000001279 19 6 0.000000063 -0.000000379 -0.000000057 20 6 -0.000000493 0.000002049 0.000000637 21 6 0.000000141 -0.000001531 0.000003547 22 6 0.000000494 -0.000002462 -0.000001895 23 6 -0.000000187 0.000000965 0.000000435 24 6 0.000000095 -0.000000421 -0.000001353 25 6 -0.000000251 0.000000276 0.000004684 26 6 0.000000276 -0.000001186 -0.000001653 27 6 -0.000000142 0.000001020 -0.000000867 28 6 0.000000181 -0.000000520 -0.000001605 29 6 -0.000000174 0.000001673 -0.000000682 30 6 0.000000006 0.000000904 -0.000001054 31 6 -0.000000668 0.000001408 -0.000000674 32 1 0.000000290 -0.000001179 -0.000001717 33 1 0.000000232 -0.000001278 0.000001273 34 1 0.000000394 -0.000002166 0.000000925 35 1 -0.000000272 0.000001795 -0.000002134 36 1 -0.000000197 0.000001374 -0.000002385 37 1 0.000000000 0.000000609 -0.000003536 38 1 -0.000000323 0.000001370 0.000001639 39 1 -0.000000514 0.000002590 0.000000747 40 1 0.000000273 -0.000001230 -0.000000200 41 1 -0.000000636 0.000003138 0.000000863 42 1 0.000000406 -0.000002610 0.000003257 43 1 0.000000675 -0.000003330 -0.000002042 44 1 -0.000000379 0.000001064 0.000005472 45 1 0.000000518 -0.000002307 -0.000001970 46 1 -0.000000313 0.000001632 -0.000000707 47 1 0.000000248 -0.000001187 -0.000001685 48 1 -0.000000552 0.000002766 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001492 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 0.000000041 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.91D-11 DEPred=-3.14D-11 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.18636712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63404 0.36596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 -0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? 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=-7.264936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704267 2.570930 2 9 0 -3.564822 -1.109976 1.739315 3 9 0 -6.999548 -1.094737 -1.432818 4 8 0 -0.861946 0.278061 -1.256850 5 7 0 -2.124838 2.034351 0.723227 6 7 0 1.547884 -1.024377 0.235686 7 7 0 -1.821425 2.733846 -0.390132 8 7 0 -3.503565 3.733393 0.726703 9 7 0 8.642973 0.946351 -1.673448 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886019 -1.565475 0.263602 12 6 0 -1.425660 0.802119 1.021570 13 6 0 -3.028446 -0.454671 -0.474032 14 6 0 -0.803083 -2.517111 -0.931019 15 6 0 0.477278 -1.386071 0.874185 16 6 0 -3.962272 -0.887627 0.467560 17 6 0 -3.505736 -0.250994 -1.770248 18 6 0 2.648437 -0.970083 1.060243 19 6 0 -5.297760 -1.109810 0.177560 20 6 0 -4.837582 -0.460835 -2.112657 21 6 0 -3.129648 2.640729 1.372345 22 6 0 2.400716 -1.306932 2.367882 23 6 0 -5.712829 -0.887149 -1.126577 24 6 0 3.943318 -0.567490 0.493733 25 6 0 -2.678055 3.740844 -0.344530 26 6 0 5.121897 -0.592281 1.253802 27 6 0 4.010129 -0.145464 -0.841762 28 6 0 6.330841 -0.203755 0.702292 29 6 0 5.214303 0.244708 -1.404716 30 6 0 6.383949 0.218549 -0.633790 31 6 0 7.629339 0.619720 -1.207269 32 1 0 -1.530002 -2.010449 1.028565 33 1 0 -0.367223 1.031189 1.170262 34 1 0 -1.840325 0.404100 1.947702 35 1 0 -0.145410 -2.104237 -1.697314 36 1 0 -1.793418 -2.677841 -1.364696 37 1 0 -0.405315 -3.484082 -0.612440 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797716 0.074421 -2.524081 40 1 0 -5.986096 -1.444431 0.944386 41 1 0 -5.195997 -0.299738 -3.123041 42 1 0 -3.543991 2.261831 2.296346 43 1 0 3.083541 -1.339281 3.204860 44 1 0 -2.698153 4.503503 -1.110956 45 1 0 5.101943 -0.923798 2.286697 46 1 0 3.099301 -0.127467 -1.429592 47 1 0 7.236926 -0.227533 1.298188 48 1 0 5.255654 0.571157 -2.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601768 4.267223 6.291716 0.000000 5 N 5.064534 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804414 7 N 5.922093 4.727467 6.523664 2.775370 1.349415 8 N 7.145109 4.948470 6.340052 4.780372 2.188069 9 N 9.346511 12.841561 15.776957 9.537486 11.084833 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830074 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387433 5.650164 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133287 4.650503 21 C 5.946306 3.793657 6.066199 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127948 5.860862 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183634 6.606418 25 C 7.063497 5.353430 6.575904 4.015152 2.087647 26 C 4.700493 8.715665 12.425772 6.547308 7.726310 27 C 4.971125 8.060528 11.066320 4.908032 6.696163 28 C 6.074674 9.991036 13.529664 7.470380 8.746889 29 C 6.288425 9.423011 12.287109 6.078139 7.848181 30 C 6.761766 10.313808 13.471494 7.272877 8.805571 31 C 8.186357 11.703992 14.730735 8.498300 10.043503 32 H 2.768741 2.335918 6.067361 3.302529 4.099691 33 H 3.269598 3.890121 7.435275 2.588982 2.072531 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933127 2.526416 5.187009 36 H 4.785422 3.902686 5.441934 3.101069 5.164690 37 H 3.825408 4.598871 7.061579 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933471 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417572 6.092133 4.873799 2.130833 43 H 2.446577 6.811838 11.101195 6.171671 6.683345 44 H 7.998419 6.355021 7.067239 4.609480 3.128838 45 H 4.431602 8.686029 12.661362 7.040537 7.963758 46 H 4.900506 7.444315 10.145066 3.985696 6.049770 47 H 6.774614 10.846707 14.521970 8.507384 9.648281 48 H 7.112146 9.903578 12.408727 6.237560 8.161427 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693252 12.691206 0.000000 10 C 3.226063 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928238 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424072 1.545775 13 C 4.665947 3.410363 4.382623 11.816238 1.533407 14 C 3.019354 5.376070 7.007813 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293475 4.650956 12.916640 2.574844 17 C 5.491900 3.694712 4.702139 12.207954 2.546485 18 C 1.376248 5.983505 7.751198 6.861505 4.433053 19 C 6.846424 5.213528 5.193968 14.212602 3.864356 20 C 6.826893 4.719140 5.237663 13.560916 3.841579 21 C 6.050149 2.196917 1.323096 12.277719 3.593237 22 C 2.313746 6.462275 7.934664 7.770161 4.805990 23 C 7.388676 5.366282 5.446550 14.482742 4.329510 24 C 2.452232 6.701664 8.602787 5.392137 5.542896 25 C 6.395509 1.322853 1.352428 11.736306 4.116248 26 C 3.741234 7.872443 9.663741 4.830544 6.827995 27 C 2.827725 6.519311 8.600070 4.831874 5.607087 28 C 4.875226 8.733976 10.593266 3.508965 7.927551 29 C 4.212377 7.531710 9.628868 3.510028 6.899297 30 C 5.068370 8.585700 10.581494 2.591095 7.963285 31 C 6.462915 9.718753 11.720783 1.162525 9.281024 32 H 3.327818 4.960440 6.080937 10.933112 2.142563 33 H 2.960814 2.729207 4.163567 9.448678 2.159093 34 H 4.056046 3.300537 3.916810 11.104337 2.193421 35 H 2.787442 5.284392 7.157583 9.302813 2.826532 36 H 4.057027 5.498811 6.957189 11.052075 2.764092 37 H 3.253375 6.381020 7.967710 10.130449 3.498705 38 H 3.781096 1.923717 4.052783 9.710378 1.932044 39 H 5.263830 3.546748 4.945088 11.505355 2.707553 40 H 7.578889 6.048423 5.746322 15.052526 4.727222 41 H 7.568756 5.297090 5.826749 13.970366 4.711690 42 H 6.400990 3.226019 2.151955 12.884558 4.001867 43 H 3.357589 7.319359 8.675440 7.741400 5.824766 44 H 7.099277 2.102362 2.149127 11.899196 4.950428 45 H 4.104643 8.275070 9.908470 5.631971 7.117411 46 H 2.446322 5.786288 7.946930 5.651977 4.828359 47 H 5.842009 9.678528 11.461836 3.490787 8.905513 48 H 4.841939 7.678407 9.835748 3.492842 7.228834 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531227 3.605669 6.109149 5.428923 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524522 24 C 4.936743 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166252 6.698416 8.332613 6.601803 4.727229 27 C 5.216371 5.823892 7.054953 5.366534 4.118812 28 C 7.357296 7.827965 9.436258 7.675429 5.974246 29 C 6.578296 7.091310 8.324555 6.637844 5.503838 30 C 7.539263 8.004421 9.437792 7.695818 6.303773 31 C 8.913465 9.327057 10.736868 9.001209 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914098 6.384884 5.612517 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274110 6.979343 45 H 6.352980 6.869420 8.599124 6.910982 4.857613 46 H 4.562625 5.229493 6.210430 4.602997 3.710320 47 H 8.297150 8.727949 10.419704 8.651779 6.871305 48 H 7.041769 7.527625 8.575409 6.965493 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287120 6.820677 4.493858 4.968096 22 C 6.653921 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160178 25 C 4.871493 4.318854 7.248291 5.537533 5.044198 26 C 9.122912 9.148629 2.509622 10.487869 10.513874 27 C 8.113217 7.573734 2.480287 9.413064 8.944083 28 C 10.318477 10.142680 3.778292 11.675644 11.520578 29 C 9.433829 8.741763 3.759709 10.716426 10.101454 30 C 10.463311 9.965836 4.270439 11.784955 11.338932 31 C 11.808581 11.183246 5.698989 13.115598 12.546372 32 H 2.737041 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487857 3.620966 5.466217 5.743501 34 H 2.891719 4.126244 4.777546 4.168834 5.120369 35 H 4.553598 3.838180 4.086075 5.572320 4.988964 36 H 3.356480 2.997682 5.341053 4.137353 3.839466 37 H 4.534305 4.626661 4.294585 5.495206 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665856 4.780475 7.093615 4.351197 5.340936 43 H 7.572337 8.327944 2.219235 8.914226 9.580806 44 H 5.757950 4.867453 7.953632 6.318821 5.497746 45 H 9.245029 9.539581 2.743360 10.613053 10.879467 46 H 7.351384 6.614970 2.666938 8.605729 7.973195 47 H 11.249343 11.172316 4.654271 12.615569 12.549185 48 H 9.774620 8.825215 4.627522 11.001991 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036205 8.844042 0.000000 24 C 7.816104 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589255 7.943992 0.000000 26 C 8.863093 3.026008 11.097046 1.402628 9.064760 27 C 7.977566 3.773729 9.755363 1.402182 7.751285 28 C 9.901562 4.408750 12.200892 2.424060 9.890192 29 C 9.114522 4.955437 10.989116 2.424701 8.696911 30 C 10.019983 5.215675 12.157197 2.801043 9.726774 31 C 11.246986 6.620588 13.427233 4.229612 10.804077 32 H 4.930569 4.211799 4.837611 5.685544 6.023353 33 H 3.203506 3.816097 6.126254 4.646960 3.869982 34 H 2.644977 4.592452 5.110264 6.042230 4.134003 35 H 6.390868 4.862538 5.727407 4.886714 6.512241 36 H 6.128956 5.779472 4.315676 6.388857 6.559180 37 H 6.991042 4.636390 5.931112 5.351704 7.578698 38 H 3.677385 5.656737 5.119684 5.614995 3.141403 39 H 4.677419 7.270704 3.372761 7.413554 4.267015 40 H 5.003097 8.507871 2.161972 9.978245 6.284228 41 H 5.755401 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934027 5.131894 8.204528 3.148262 43 H 7.602784 1.080661 9.815390 2.947047 8.461786 44 H 3.134150 8.477142 6.176377 8.508768 1.081417 45 H 9.016706 2.729470 11.340682 2.164275 9.445136 46 H 7.369774 4.037321 8.850004 2.145964 7.036976 47 H 10.756314 5.069346 13.191313 3.407429 10.805248 48 H 9.440270 5.897360 11.142501 3.408302 8.796318 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805122 6.137535 8.072388 7.516131 8.388234 33 H 5.724777 4.959230 6.827016 6.196975 7.035148 34 H 7.067306 6.504686 8.287852 7.812291 8.621903 35 H 6.224116 4.673036 7.163224 5.859153 7.011344 36 H 7.682947 6.353546 8.740546 7.592829 8.705897 37 H 6.511178 5.540316 7.606896 6.790558 7.733307 38 H 6.937325 5.272628 7.792692 6.348970 7.540688 39 H 8.799838 7.016074 9.685939 8.091626 9.375337 40 H 11.144927 10.237292 12.381633 11.568077 12.580705 41 H 11.211657 9.485820 12.145385 10.565197 11.855806 42 H 9.183162 8.526870 10.302060 9.719792 10.551052 43 H 2.918824 4.319596 4.254083 5.319526 5.296674 44 H 9.628721 8.166174 10.342576 8.990583 10.053512 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352662 3.259401 0.000000 34 H 9.983730 2.602145 1.779799 0.000000 35 H 8.252685 3.058808 4.254773 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524660 1.776397 37 H 9.041608 2.475765 4.854601 4.871502 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479938 39 H 10.524011 4.309881 4.524474 4.584989 3.530555 40 H 13.938092 4.492687 6.144220 4.648777 6.444186 41 H 13.000185 5.796713 6.597035 6.121140 5.549535 42 H 11.824346 4.890378 3.588091 2.544641 6.823652 43 H 6.630900 5.145046 4.654728 5.372549 5.919679 44 H 11.034044 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837133 5.914404 7.076250 6.693317 46 H 4.596624 5.569434 4.485367 6.007378 3.808864 47 H 2.673788 8.950447 7.708686 9.122353 8.184983 48 H 2.674430 8.045503 6.697111 8.343817 6.072770 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150831 4.694773 2.413518 0.000000 40 H 4.942844 6.142393 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392816 7.164345 4.507441 5.345859 4.639833 43 H 6.815961 5.598577 6.650140 8.331176 9.347680 44 H 7.242557 8.325090 3.665313 4.650118 7.100205 45 H 7.997208 6.729780 7.455360 9.302936 11.181121 46 H 5.517909 4.921071 4.374381 6.001123 9.482331 47 H 9.728416 8.524052 8.818596 10.742204 13.283611 48 H 7.835713 7.199021 6.444897 8.069129 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472522 7.597209 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649132 9.214147 2.256013 10.091637 0.000000 46 H 8.468141 7.982775 4.790291 7.426836 4.295988 47 H 13.195835 11.109520 4.703402 11.264656 2.453587 48 H 10.510191 10.134622 6.341527 8.971548 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335454823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3359 1630. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000542 -0.000002744 -0.000001888 2 9 0.000000396 -0.000001994 -0.000000363 3 9 -0.000000311 0.000001264 0.000000392 4 8 -0.000000309 0.000001314 0.000000593 5 7 0.000000075 -0.000000812 0.000002683 6 7 -0.000000089 -0.000000264 -0.000001230 7 7 -0.000000228 0.000000326 0.000003451 8 7 0.000000009 -0.000000862 0.000004834 9 7 -0.000000430 0.000002042 -0.000000692 10 6 -0.000000021 0.000000059 0.000000193 11 6 0.000000150 -0.000000320 -0.000001333 12 6 0.000000199 -0.000001150 0.000001256 13 6 -0.000000127 0.000000383 0.000000189 14 6 -0.000000099 0.000000962 -0.000002421 15 6 0.000000389 -0.000000899 -0.000001614 16 6 0.000000240 -0.000000637 -0.000000016 17 6 -0.000000326 0.000001744 0.000000628 18 6 0.000000183 -0.000001024 -0.000001644 19 6 0.000000057 -0.000000405 0.000000070 20 6 -0.000000370 0.000002084 0.000000591 21 6 0.000000249 -0.000001691 0.000003587 22 6 0.000000565 -0.000002508 -0.000001730 23 6 -0.000000221 0.000000989 0.000000313 24 6 0.000000122 -0.000000419 -0.000001361 25 6 -0.000000141 0.000000229 0.000004575 26 6 0.000000350 -0.000001178 -0.000001587 27 6 -0.000000176 0.000001024 -0.000000956 28 6 0.000000167 -0.000000531 -0.000001507 29 6 -0.000000275 0.000001647 -0.000000714 30 6 -0.000000162 0.000000864 -0.000000999 31 6 -0.000000204 0.000001551 -0.000000885 32 1 0.000000285 -0.000001176 -0.000001745 33 1 0.000000182 -0.000001283 0.000001270 34 1 0.000000407 -0.000002156 0.000000895 35 1 -0.000000297 0.000001772 -0.000002109 36 1 -0.000000195 0.000001367 -0.000002395 37 1 -0.000000009 0.000000616 -0.000003547 38 1 -0.000000302 0.000001308 0.000001644 39 1 -0.000000552 0.000002566 0.000000771 40 1 0.000000234 -0.000001237 -0.000000181 41 1 -0.000000654 0.000003132 0.000000870 42 1 0.000000400 -0.000002590 0.000003262 43 1 0.000000769 -0.000003342 -0.000001931 44 1 -0.000000395 0.000001082 0.000005465 45 1 0.000000496 -0.000002286 -0.000001937 46 1 -0.000000301 0.000001588 -0.000000683 47 1 0.000000268 -0.000001147 -0.000001665 48 1 -0.000000536 0.000002741 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000026 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-7.26D-12 R=-8.14D-01 Trust test=-8.14D-01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.15082939D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13383 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72663 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 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3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 0.00000 0.00000 -0.91896 D31 1.24783 0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 -0.00000 0.00000 0.00000 0.00000 -2.98658 D33 -2.98954 0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 -0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00000 0.00000 1.12605 D55 -0.97612 -0.00000 0.00000 0.00000 0.00000 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00000 0.00000 -3.06562 D57 -1.06837 0.00000 0.00000 0.00000 0.00000 -1.06836 D58 3.11265 0.00000 0.00000 0.00000 0.00000 3.11266 D59 1.02316 0.00000 0.00000 0.00000 0.00000 1.02316 D60 -3.11750 -0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06352 -0.00000 0.00000 0.00000 0.00000 1.06352 D62 -1.02598 -0.00000 0.00000 0.00000 0.00000 -1.02598 D63 1.92544 -0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 -0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00001 0.00001 -2.17935 D66 0.93484 0.00000 0.00000 0.00001 0.00001 0.93484 D67 -0.11275 -0.00000 0.00000 0.00001 0.00001 -0.11274 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 -0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D89 -3.05327 -0.00000 0.00000 -0.00004 -0.00004 -3.05332 D90 0.08883 -0.00000 0.00000 -0.00004 -0.00004 0.08878 D91 0.09222 -0.00000 0.00000 -0.00005 -0.00005 0.09218 D92 -3.04886 -0.00000 0.00000 -0.00004 -0.00004 -3.04891 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 0.00000 -0.00000 -0.00000 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00404 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-5.993826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704295 2.570919 2 9 0 -3.564819 -1.109975 1.739314 3 9 0 -6.999553 -1.094721 -1.432810 4 8 0 -0.861947 0.278057 -1.256855 5 7 0 -2.124829 2.034348 0.723230 6 7 0 1.547881 -1.024380 0.235682 7 7 0 -1.821419 2.733843 -0.390130 8 7 0 -3.503550 3.733395 0.726715 9 7 0 8.642968 0.946370 -1.673439 10 6 0 -1.552118 -0.212996 -0.137303 11 6 0 -0.886022 -1.565480 0.263595 12 6 0 -1.425653 0.802113 1.021567 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803087 -2.517114 -0.931029 15 6 0 0.477277 -1.386082 0.874178 16 6 0 -3.962272 -0.887623 0.467561 17 6 0 -3.505740 -0.250990 -1.770247 18 6 0 2.648434 -0.970091 1.060240 19 6 0 -5.297762 -1.109801 0.177564 20 6 0 -4.837587 -0.460826 -2.112653 21 6 0 -3.129634 2.640729 1.372354 22 6 0 2.400715 -1.306955 2.367875 23 6 0 -5.712832 -0.887138 -1.126572 24 6 0 3.943315 -0.567491 0.493733 25 6 0 -2.678045 3.740844 -0.344522 26 6 0 5.121886 -0.592238 1.253816 27 6 0 4.010133 -0.145502 -0.841773 28 6 0 6.330830 -0.203707 0.702308 29 6 0 5.214307 0.244674 -1.404726 30 6 0 6.383945 0.218558 -0.633786 31 6 0 7.629334 0.619734 -1.207262 32 1 0 -1.530005 -2.010455 1.028557 33 1 0 -0.367216 1.031180 1.170258 34 1 0 -1.840317 0.404093 1.947700 35 1 0 -0.145410 -2.104241 -1.697321 36 1 0 -1.793422 -2.677838 -1.364709 37 1 0 -0.405325 -3.484088 -0.612451 38 1 0 -1.056707 1.232898 -1.319145 39 1 0 -2.797720 0.074424 -2.524081 40 1 0 -5.986097 -1.444422 0.944391 41 1 0 -5.196003 -0.299727 -3.123037 42 1 0 -3.543973 2.261831 2.296357 43 1 0 3.083541 -1.339315 3.204852 44 1 0 -2.698145 4.503503 -1.110947 45 1 0 5.101926 -0.923721 2.286721 46 1 0 3.099312 -0.127538 -1.429614 47 1 0 7.236908 -0.227451 1.298216 48 1 0 5.255664 0.571094 -2.438483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064542 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119500 4.804406 7 N 5.922102 4.727464 6.523661 2.775371 1.349415 8 N 7.145117 4.948469 6.340054 4.780374 2.188069 9 N 9.346511 12.841554 15.776958 9.537483 11.084816 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447844 13 C 5.010137 2.369816 4.135046 2.417317 2.906057 14 C 3.915725 4.091202 6.377395 2.814713 5.019898 15 C 1.747557 4.142854 7.830074 3.017313 4.300358 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251818 9.965665 4.387434 5.650156 19 C 6.530192 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650504 21 C 5.946312 3.793656 6.066202 4.199686 1.341154 22 C 1.711045 6.001790 10.141759 5.127952 5.860862 23 C 7.489517 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123664 5.183633 6.606406 25 C 7.063506 5.353427 6.575902 4.015153 2.087647 26 C 4.700494 8.715653 12.425768 6.547300 7.726276 27 C 4.971126 8.060529 11.066324 4.908040 6.696173 28 C 6.074675 9.991025 13.529661 7.470371 8.746856 29 C 6.288426 9.423010 12.287113 6.078144 7.848187 30 C 6.761767 10.313802 13.471494 7.272874 8.805556 31 C 8.186358 11.703986 14.730735 8.498297 10.043487 32 H 2.768739 2.335917 6.067360 3.302529 4.099691 33 H 3.269608 3.890121 7.435275 2.588982 2.072531 34 H 3.396708 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948877 6.933135 2.526417 5.187011 36 H 4.785419 3.902691 5.441938 3.101064 5.164689 37 H 3.825401 4.598871 7.061579 3.844151 5.932442 38 H 5.198060 4.597157 6.383427 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933469 2.570281 2.607771 5.836894 5.201937 41 H 8.350781 5.192275 2.596473 4.754000 5.447365 42 H 5.850991 3.417574 6.092140 4.873801 2.130833 43 H 2.446577 6.811834 11.101194 6.171676 6.683349 44 H 7.998428 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686013 12.661356 7.040524 7.963709 46 H 4.900507 7.444322 10.145074 3.985715 6.049804 47 H 6.774614 10.846692 14.521965 8.507371 9.648236 48 H 7.112147 9.903581 12.408733 6.237570 8.161447 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693238 12.691184 0.000000 10 C 3.226060 2.969900 4.486493 10.375144 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577094 2.425098 3.605136 10.424059 1.545775 13 C 4.665946 3.410361 4.382625 11.816235 1.533408 14 C 3.019358 5.376069 7.007815 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516725 4.293472 4.650956 12.916636 2.574844 17 C 5.491900 3.694710 4.702142 12.207953 2.546485 18 C 1.376248 5.983501 7.751189 6.861505 4.433051 19 C 6.846423 5.213524 5.193969 14.212599 3.864356 20 C 6.826894 4.719138 5.237667 13.560917 3.841580 21 C 6.050140 2.196917 1.323096 12.277697 3.593239 22 C 2.313746 6.462279 7.934663 7.770162 4.805991 23 C 7.388676 5.366279 5.446552 14.482742 4.329510 24 C 2.452232 6.701655 8.602773 5.392137 5.542893 25 C 6.395502 1.322853 1.352428 11.736287 4.116248 26 C 3.741237 7.872411 9.663700 4.830544 6.827984 27 C 2.827724 6.519326 8.600084 4.831874 5.607092 28 C 4.875227 8.733944 10.593224 3.508965 7.927541 29 C 4.212376 7.531720 9.628876 3.510028 6.899300 30 C 5.068371 8.585687 10.581475 2.591095 7.963280 31 C 6.462915 9.718740 11.720762 1.162525 9.281020 32 H 3.327818 4.960439 6.080937 10.933113 2.142563 33 H 2.960803 2.729208 4.163567 9.448662 2.159093 34 H 4.056036 3.300536 3.916810 11.104322 2.193421 35 H 2.787443 5.284393 7.157587 9.302816 2.826534 36 H 4.057029 5.498807 6.957190 11.052078 2.764091 37 H 3.253384 6.381019 7.967711 10.130462 3.498705 38 H 3.781094 1.923717 4.052785 9.710371 1.932044 39 H 5.263830 3.546748 4.945093 11.505355 2.707553 40 H 7.578887 6.048420 5.746321 15.052523 4.727223 41 H 7.568758 5.297088 5.826753 13.970369 4.711690 42 H 6.400980 3.226019 2.151955 12.884535 4.001869 43 H 3.357589 7.319367 8.675443 7.741402 5.824768 44 H 7.099271 2.102362 2.149127 11.899178 4.950427 45 H 4.104647 8.275024 9.908409 5.631970 7.117396 46 H 2.446318 5.786331 7.946971 5.651977 4.828372 47 H 5.842012 9.678484 11.461778 3.490787 8.905499 48 H 4.841937 7.678434 9.835775 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819913 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913841 18 C 3.671717 4.443016 5.903103 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571849 6.186973 4.755166 2.436598 23 C 5.068611 5.084091 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166254 6.698390 8.332605 6.601818 4.727230 27 C 5.216369 5.823898 7.054958 5.366526 4.118811 28 C 7.357298 7.827939 9.436250 7.675442 5.974248 29 C 6.578295 7.091312 8.324558 6.637838 5.503837 30 C 7.539264 8.004409 9.437790 7.695823 6.303773 31 C 8.913465 9.327044 10.736865 9.001214 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180703 3.539693 1.090966 2.741550 36 H 2.170734 4.235520 2.694637 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615287 6.464018 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384887 5.612514 43 H 4.945662 5.448420 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352985 6.869382 8.599113 6.911006 4.857617 46 H 4.562622 5.229517 6.210441 4.602975 3.710318 47 H 8.297153 8.727915 10.419693 8.651798 6.871306 48 H 7.041767 7.527638 8.575416 6.965481 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811946 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287124 6.820667 4.493860 4.968101 22 C 6.653919 7.288712 1.372863 8.006427 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791932 1.469604 9.262374 9.160179 25 C 4.871491 4.318854 7.248286 5.537530 5.044198 26 C 9.122904 9.148624 2.509623 10.487862 10.513871 27 C 8.113220 7.573740 2.480287 9.413067 8.944089 28 C 10.318468 10.142675 3.778293 11.675637 11.520575 29 C 9.433830 8.741768 3.759709 10.716428 10.101459 30 C 10.463307 9.965836 4.270439 11.784952 11.338933 31 C 11.808577 11.183245 5.698989 13.115595 12.546373 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487857 3.620957 5.466216 5.743501 34 H 2.891718 4.126245 4.777537 4.168834 5.120369 35 H 4.553603 3.838186 4.086074 5.572327 4.988972 36 H 3.356485 2.997680 5.341054 4.137359 3.839467 37 H 4.534305 4.626660 4.294592 5.495206 5.570966 38 H 4.016371 2.898823 4.923688 5.070988 4.218224 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152501 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665861 4.780481 7.093603 4.351203 5.340943 43 H 7.572335 8.327946 2.219236 8.914223 9.580807 44 H 5.757947 4.867452 7.953628 6.318818 5.497744 45 H 9.245017 9.539574 2.743361 10.613043 10.879462 46 H 7.351392 6.614981 2.666938 8.605737 7.973205 47 H 11.249331 11.172309 4.654271 12.615560 12.549180 48 H 9.774625 8.825223 4.627522 11.001996 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844041 0.000000 24 C 7.816090 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589253 7.943981 0.000000 26 C 8.863053 3.026007 11.097041 1.402629 9.064723 27 C 7.977576 3.773730 9.755367 1.402182 7.751302 28 C 9.901522 4.408749 12.200888 2.424060 9.890155 29 C 9.114527 4.955438 10.989119 2.424701 8.696922 30 C 10.019964 5.215676 12.157196 2.801043 9.726759 31 C 11.246965 6.620589 13.427233 4.229612 10.804060 32 H 4.930570 4.211798 4.837610 5.685544 6.023352 33 H 3.203505 3.816098 6.126254 4.646947 3.869983 34 H 2.644976 4.592449 5.110264 6.042218 4.134002 35 H 6.390871 4.862534 5.727415 4.886716 6.512244 36 H 6.128958 5.779471 4.315680 6.388860 6.559178 37 H 6.991043 4.636390 5.931113 5.351715 7.578699 38 H 3.677387 5.656742 5.119682 5.614993 3.141404 39 H 4.677424 7.270706 3.372761 7.413556 4.267017 40 H 5.003098 8.507868 2.161972 9.978243 6.284224 41 H 5.755406 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934022 5.131901 8.204511 3.148261 43 H 7.602784 1.080661 9.815390 2.947048 8.461793 44 H 3.134150 8.477146 6.176374 8.508759 1.081417 45 H 9.016648 2.729468 11.340675 2.164275 9.445081 46 H 7.369809 4.037324 8.850012 2.145964 7.037021 47 H 10.756260 5.069345 13.191306 3.407429 10.805195 48 H 9.440291 5.897362 11.142507 3.408302 8.796348 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724745 4.959237 6.826986 6.196977 7.035133 34 H 7.067278 6.504690 8.287826 7.812291 8.621890 35 H 6.224128 4.673025 7.163235 5.859146 7.011347 36 H 7.682961 6.353538 8.740558 7.592822 8.705900 37 H 6.511206 5.540308 7.606923 6.790555 7.733319 38 H 6.937309 5.272641 7.792676 6.348979 7.540683 39 H 8.799835 7.016081 9.685936 8.091632 9.375338 40 H 11.144920 10.237294 12.381626 11.568078 12.580702 41 H 11.211656 9.485826 12.145384 10.565204 11.855808 42 H 9.183121 8.526877 10.302019 9.719794 10.551031 43 H 2.918821 4.319600 4.254082 5.319529 5.296676 44 H 9.628685 8.166193 10.342539 8.990597 10.053497 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352646 3.259401 0.000000 34 H 9.983716 2.602145 1.779798 0.000000 35 H 8.252687 3.058808 4.254770 4.738210 0.000000 36 H 9.984343 2.498501 4.713484 4.524660 1.776397 37 H 9.041621 2.475764 4.854600 4.871501 1.774394 38 H 8.708375 4.031755 2.590987 3.460237 3.479939 39 H 10.524012 4.309879 4.524475 4.584990 3.530561 40 H 13.938088 4.492687 6.144220 4.648777 6.444193 41 H 13.000188 5.796711 6.597035 6.121140 5.549543 42 H 11.824323 4.890379 3.588090 2.544640 6.823656 43 H 6.630902 5.145045 4.654733 5.372549 5.919674 44 H 11.034028 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837139 5.914359 7.076212 6.693337 46 H 4.596624 5.569430 4.485396 6.007397 3.808838 47 H 2.673788 8.950451 7.708646 9.122319 8.184999 48 H 2.674430 8.045500 6.697124 8.343827 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813904 0.000000 39 H 3.150826 4.694772 2.413516 0.000000 40 H 4.942851 6.142394 6.049010 4.950044 0.000000 41 H 4.508291 6.276447 4.768306 2.500100 4.298667 42 H 6.392821 7.164346 4.507444 5.345865 4.639838 43 H 6.815959 5.598575 6.650149 8.331180 9.347676 44 H 7.242553 8.325090 3.665314 4.650119 7.100201 45 H 7.997231 6.729822 7.455336 9.302931 11.181111 46 H 5.517888 4.921043 4.374412 6.001136 9.482338 47 H 9.728434 8.524087 8.818574 10.742199 13.283601 48 H 7.835699 7.199007 6.444916 8.069139 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597206 0.000000 44 H 5.775709 4.165362 9.283994 0.000000 45 H 11.649129 9.214087 2.256006 10.091582 0.000000 46 H 8.468151 7.982805 4.790295 7.426884 4.295989 47 H 13.195832 11.109464 4.703399 11.264603 2.453586 48 H 10.510200 10.134639 6.341531 8.971582 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336598752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1635 1439. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000710 -0.000002599 -0.000001761 2 9 0.000000413 -0.000002017 -0.000000261 3 9 -0.000000272 0.000001275 0.000000370 4 8 -0.000000332 0.000001306 0.000000616 5 7 0.000000068 -0.000000813 0.000002716 6 7 0.000000184 -0.000000119 -0.000001316 7 7 -0.000000289 0.000000396 0.000003487 8 7 0.000000143 -0.000000919 0.000004846 9 7 -0.000000430 0.000002022 -0.000000686 10 6 -0.000000051 0.000000106 0.000000194 11 6 0.000000128 -0.000000328 -0.000001542 12 6 0.000000201 -0.000001210 0.000001189 13 6 0.000000010 0.000000357 0.000000458 14 6 -0.000000157 0.000001025 -0.000002351 15 6 0.000000083 -0.000001086 -0.000001552 16 6 0.000000161 -0.000000621 -0.000000151 17 6 -0.000000407 0.000001768 0.000000474 18 6 0.000000574 -0.000001054 -0.000001261 19 6 -0.000000127 -0.000000383 -0.000000209 20 6 -0.000000456 0.000002055 0.000000606 21 6 0.000000154 -0.000001679 0.000003563 22 6 0.000000472 -0.000002503 -0.000002010 23 6 -0.000000084 0.000000936 0.000000614 24 6 0.000000055 -0.000000442 -0.000001359 25 6 -0.000000140 0.000000269 0.000004433 26 6 0.000000064 -0.000001189 -0.000001717 27 6 -0.000000203 0.000000927 -0.000000602 28 6 0.000000108 -0.000000611 -0.000001370 29 6 -0.000000459 0.000001675 -0.000000856 30 6 -0.000000228 0.000000803 -0.000000889 31 6 0.000000097 0.000001686 -0.000001048 32 1 0.000000259 -0.000001220 -0.000001707 33 1 0.000000253 -0.000001271 0.000001280 34 1 0.000000399 -0.000002182 0.000000943 35 1 -0.000000274 0.000001784 -0.000002138 36 1 -0.000000221 0.000001348 -0.000002406 37 1 0.000000029 0.000000589 -0.000003549 38 1 -0.000000292 0.000001315 0.000001676 39 1 -0.000000535 0.000002589 0.000000721 40 1 0.000000311 -0.000001219 -0.000000189 41 1 -0.000000621 0.000003137 0.000000882 42 1 0.000000398 -0.000002630 0.000003264 43 1 0.000000643 -0.000003336 -0.000002060 44 1 -0.000000410 0.000001102 0.000005478 45 1 0.000000541 -0.000002301 -0.000001989 46 1 -0.000000306 0.000001647 -0.000000732 47 1 0.000000331 -0.000001179 -0.000001676 48 1 -0.000000496 0.000002795 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005478 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000061 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= 1.55D-11 DEPred=-5.99D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.49708049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13382 D5 -2.80664 -0.00000 0.00000 0.00001 0.00001 -2.80663 D6 -0.72663 0.00000 0.00000 0.00001 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00001 0.00001 1.39528 D8 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 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3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.344520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704233 2.570942 2 9 0 -3.564826 -1.109980 1.739314 3 9 0 -6.999542 -1.094754 -1.432830 4 8 0 -0.861946 0.278066 -1.256842 5 7 0 -2.124849 2.034354 0.723227 6 7 0 1.547887 -1.024374 0.235690 7 7 0 -1.821431 2.733850 -0.390130 8 7 0 -3.503582 3.733392 0.726693 9 7 0 8.642980 0.946326 -1.673459 10 6 0 -1.552121 -0.212989 -0.137293 11 6 0 -0.886017 -1.565469 0.263610 12 6 0 -1.425669 0.802125 1.021574 13 6 0 -3.028445 -0.454672 -0.474030 14 6 0 -0.803078 -2.517105 -0.931010 15 6 0 0.477280 -1.386060 0.874192 16 6 0 -3.962272 -0.887633 0.467558 17 6 0 -3.505733 -0.250996 -1.770248 18 6 0 2.648439 -0.970073 1.060247 19 6 0 -5.297760 -1.109821 0.177554 20 6 0 -4.837577 -0.460843 -2.112661 21 6 0 -3.129667 2.640728 1.372337 22 6 0 2.400717 -1.306906 2.367890 23 6 0 -5.712824 -0.887162 -1.126584 24 6 0 3.943322 -0.567490 0.493733 25 6 0 -2.678064 3.740845 -0.344534 26 6 0 5.121908 -0.592320 1.253788 27 6 0 4.010125 -0.145432 -0.841752 28 6 0 6.330853 -0.203800 0.702276 29 6 0 5.214300 0.244734 -1.404709 30 6 0 6.383954 0.218537 -0.633796 31 6 0 7.629345 0.619701 -1.207278 32 1 0 -1.529998 -2.010445 1.028573 33 1 0 -0.367234 1.031199 1.170271 34 1 0 -1.840336 0.404106 1.947706 35 1 0 -0.145412 -2.104227 -1.697309 36 1 0 -1.793414 -2.677846 -1.364683 37 1 0 -0.405299 -3.484072 -0.612433 38 1 0 -1.056706 1.232907 -1.319131 39 1 0 -2.797712 0.074422 -2.524079 40 1 0 -5.986095 -1.444446 0.944378 41 1 0 -5.195988 -0.299747 -3.123046 42 1 0 -3.544016 2.261827 2.296335 43 1 0 3.083541 -1.339242 3.204869 44 1 0 -2.698160 4.503505 -1.110960 45 1 0 5.101959 -0.923867 2.286674 46 1 0 3.099292 -0.127405 -1.429572 47 1 0 7.236944 -0.227610 1.298162 48 1 0 5.255646 0.571209 -2.438449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601760 4.267222 6.291716 0.000000 5 N 5.064523 3.604553 6.180819 2.932600 0.000000 6 N 2.560083 5.329920 8.709044 3.119503 4.804425 7 N 5.922078 4.727472 6.523669 2.775370 1.349415 8 N 7.145098 4.948475 6.340052 4.780369 2.188069 9 N 9.346511 12.841571 15.776958 9.537492 11.084857 10 C 3.853951 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361970 2.389764 3.834668 12 C 3.662106 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915737 4.091196 6.377387 2.814714 5.019897 15 C 1.747558 4.142859 7.830075 3.017308 4.300360 16 C 5.223599 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613637 3.610052 2.744650 3.653366 18 C 2.535651 6.251830 9.965667 4.387432 5.650173 19 C 6.530195 2.332842 2.342995 4.864172 4.500106 20 C 7.395310 4.108404 2.353318 4.133286 4.650500 21 C 5.946297 3.793659 6.066195 4.199681 1.341154 22 C 1.711045 6.001799 10.141763 5.127942 5.860861 23 C 7.489518 3.588442 1.338851 4.990565 4.983033 24 C 3.976362 7.630075 11.123664 5.183635 6.606433 25 C 7.063484 5.353436 6.575908 4.015150 2.087647 26 C 4.700493 8.715678 12.425775 6.547316 7.726345 27 C 4.971124 8.060530 11.066316 4.908027 6.696158 28 C 6.074674 9.991050 13.529667 7.470388 8.746924 29 C 6.288424 9.423014 12.287105 6.078136 7.848182 30 C 6.761766 10.313817 13.471494 7.272881 8.805591 31 C 8.186358 11.704002 14.730735 8.498305 10.043525 32 H 2.768743 2.335918 6.067364 3.302529 4.099693 33 H 3.269582 3.890123 7.435275 2.588982 2.072530 34 H 3.396695 2.304289 6.347598 3.352948 2.058642 35 H 4.379237 4.948868 6.933114 2.526411 5.187005 36 H 4.785427 3.902679 5.441929 3.101077 5.164692 37 H 3.825418 4.598873 7.061581 3.844148 5.932442 38 H 5.198037 4.597160 6.383434 0.976490 2.440179 39 H 6.457642 4.490856 4.495906 2.322617 3.852151 40 H 6.933473 2.570279 2.607772 5.836893 5.201939 41 H 8.350779 5.192275 2.596473 4.753999 5.447360 42 H 5.850981 3.417571 6.092123 4.873795 2.130833 43 H 2.446577 6.811842 11.101198 6.171663 6.683340 44 H 7.998404 6.355028 7.067247 4.609479 3.128838 45 H 4.431602 8.686046 12.661367 7.040547 7.963805 46 H 4.900505 7.444311 10.145059 3.985681 6.049744 47 H 6.774614 10.846724 14.521976 8.507395 9.648326 48 H 7.112145 9.903577 12.408720 6.237553 8.161416 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956634 2.253000 0.000000 9 N 7.607158 10.693272 12.691234 0.000000 10 C 3.226067 2.969902 4.486491 10.375158 0.000000 11 C 2.493481 4.448204 5.928239 10.043064 1.560005 12 C 3.577114 2.425098 3.605136 10.424092 1.545775 13 C 4.665949 3.410366 4.382621 11.816243 1.533407 14 C 3.019350 5.376070 7.007811 10.088340 2.549510 15 C 1.297959 4.884285 6.486741 8.866183 2.552972 16 C 5.516730 4.293480 4.650958 12.916646 2.574844 17 C 5.491900 3.694713 4.702134 12.207955 2.546485 18 C 1.376248 5.983509 7.751207 6.861505 4.433056 19 C 6.846426 5.213534 5.193971 14.212607 3.864356 20 C 6.826893 4.719143 5.237659 13.560915 3.841579 21 C 6.050161 2.196917 1.323096 12.277748 3.593236 22 C 2.313746 6.462269 7.934663 7.770161 4.805988 23 C 7.388677 5.366287 5.446549 14.482744 4.329510 24 C 2.452231 6.701674 8.602803 5.392138 5.542901 25 C 6.395517 1.322852 1.352428 11.736329 4.116249 26 C 3.741232 7.872473 9.663782 4.830545 6.828005 27 C 2.827727 6.519300 8.600063 4.831875 5.607085 28 C 4.875224 8.734007 10.593309 3.508966 7.927562 29 C 4.212379 7.531705 9.628867 3.510029 6.899297 30 C 5.068370 8.585716 10.581517 2.591096 7.963291 31 C 6.462916 9.718772 11.720809 1.162525 9.281032 32 H 3.327818 4.960442 6.080939 10.933112 2.142564 33 H 2.960829 2.729205 4.163567 9.448701 2.159094 34 H 4.056058 3.300537 3.916811 11.104358 2.193421 35 H 2.787442 5.284387 7.157575 9.302810 2.826528 36 H 4.057025 5.498818 6.957190 11.052071 2.764096 37 H 3.253362 6.381019 7.967710 10.130428 3.498706 38 H 3.781096 1.923715 4.052780 9.710385 1.932044 39 H 5.263830 3.546748 4.945081 11.505355 2.707554 40 H 7.578890 6.048429 5.746326 15.052531 4.727222 41 H 7.568754 5.297091 5.826743 13.970363 4.711689 42 H 6.401004 3.226019 2.151956 12.884591 4.001864 43 H 3.357588 7.319348 8.675435 7.741400 5.824762 44 H 7.099283 2.102362 2.149127 11.899218 4.950429 45 H 4.104639 8.275113 9.908528 5.631972 7.117425 46 H 2.446326 5.786254 7.946898 5.651978 4.828349 47 H 5.842007 9.678571 11.461894 3.490787 8.905526 48 H 4.841941 7.678389 9.835731 3.492843 7.228830 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903634 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819906 4.485912 17 C 3.567537 3.637307 1.396233 3.625453 4.913840 18 C 3.671717 4.443033 5.903107 4.274504 2.218466 19 C 4.436045 4.400113 2.450218 4.838546 5.823461 20 C 4.741485 4.802044 2.440923 4.679924 6.166443 21 C 4.894419 2.531227 3.605665 6.109147 5.428926 22 C 3.911198 4.571850 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176927 6.524523 24 C 4.936743 5.566015 7.039519 5.325336 3.581654 25 C 5.633670 3.474309 4.212114 6.559075 6.142202 26 C 6.166249 6.698444 8.332620 6.601787 4.727227 27 C 5.216372 5.823891 7.054950 5.366538 4.118812 28 C 7.357295 7.827993 9.436265 7.675414 5.974245 29 C 6.578297 7.091313 8.324553 6.637845 5.503838 30 C 7.539263 8.004438 9.437796 7.695811 6.303773 31 C 8.913466 9.327075 10.736872 9.001202 7.714119 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119050 35 H 2.164245 4.180701 3.539678 1.090966 2.741556 36 H 2.170735 4.235523 2.694637 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408445 2.729446 3.778565 3.744698 39 H 3.756997 3.870879 2.129760 3.637643 4.940326 40 H 5.146736 5.084341 3.426255 5.615278 6.464020 41 H 5.625597 5.710281 3.426299 5.386962 7.024526 42 H 5.083810 2.871087 3.914091 6.384880 5.612521 43 H 4.945663 5.448413 7.188404 5.796436 3.496691 44 H 6.481184 4.457258 5.009819 7.274110 6.979342 45 H 6.352975 6.869458 8.599134 6.910959 4.857611 46 H 4.562628 5.229476 6.210421 4.603012 3.710321 47 H 8.297148 8.727984 10.419714 8.651760 6.871303 48 H 7.041771 7.527620 8.575404 6.965501 6.134923 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811946 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736467 4.287113 6.820690 4.493857 4.968089 22 C 6.653923 7.288709 1.372862 8.006432 8.554768 23 C 2.367640 2.385427 8.642907 1.386590 1.385696 24 C 7.912117 7.791931 1.469603 9.262379 9.160177 25 C 4.871498 4.318853 7.248297 5.537539 5.044199 26 C 9.122921 9.148632 2.509622 10.487876 10.513876 27 C 8.113216 7.573729 2.480286 9.413063 8.944077 28 C 10.318486 10.142683 3.778292 11.675652 11.520580 29 C 9.433828 8.741758 3.759708 10.716425 10.101448 30 C 10.463316 9.965836 4.270438 11.784959 11.338931 31 C 11.808587 11.183247 5.698989 13.115603 12.546371 32 H 2.737043 3.851310 4.306125 3.966281 4.817540 33 H 4.135217 4.487856 3.620978 5.466218 5.743500 34 H 2.891719 4.126243 4.777558 4.168835 5.120367 35 H 4.553589 3.838169 4.086077 5.572310 4.988951 36 H 3.356474 2.997686 5.341052 4.137347 3.839466 37 H 4.534307 4.626662 4.294574 5.495209 5.570968 38 H 4.016374 2.898829 4.923684 5.070994 4.218230 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841887 2.165503 8.915398 3.400079 1.084108 42 H 3.665851 4.780465 7.093631 4.351191 5.340925 43 H 7.572339 8.327941 2.219235 8.914229 9.580805 44 H 5.757956 4.867455 7.953636 6.318830 5.497750 45 H 9.245041 9.539587 2.743358 10.613063 10.879471 46 H 7.351377 6.614959 2.666938 8.605723 7.973185 47 H 11.249355 11.172322 4.654270 12.615580 12.549189 48 H 9.774616 8.825207 4.627522 11.001987 10.151080 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036200 8.844043 0.000000 24 C 7.816123 2.537485 9.796365 0.000000 25 C 2.088504 7.657092 5.589259 7.944003 0.000000 26 C 8.863134 3.026009 11.097050 1.402628 9.064796 27 C 7.977563 3.773727 9.755359 1.402182 7.751274 28 C 9.901604 4.408750 12.200896 2.424060 9.890229 29 C 9.114525 4.955435 10.989112 2.424701 8.696906 30 C 10.020008 5.215675 12.157197 2.801043 9.726793 31 C 11.247013 6.620588 13.427235 4.229613 10.804099 32 H 4.930571 4.211800 4.837613 5.685543 6.023356 33 H 3.203507 3.816095 6.126254 4.646977 3.869981 34 H 2.644977 4.592456 5.110263 6.042246 4.134003 35 H 6.390861 4.862544 5.727395 4.886714 6.512234 36 H 6.128955 5.779473 4.315672 6.388853 6.559185 37 H 6.991043 4.636389 5.931114 5.351688 7.578698 38 H 3.677381 5.656726 5.119688 5.614996 3.141400 39 H 4.677412 7.270701 3.372761 7.413553 4.267011 40 H 5.003096 8.507874 2.161973 9.978249 6.284234 41 H 5.755393 9.427337 2.144303 9.832587 5.512390 42 H 1.081213 6.934035 5.131884 8.204550 3.148262 43 H 7.602782 1.080661 9.815391 2.947047 8.461776 44 H 3.134151 8.477135 6.176385 8.508778 1.081417 45 H 9.016763 2.729472 11.340688 2.164274 9.445187 46 H 7.369749 4.037319 8.849996 2.145964 7.036939 47 H 10.756370 5.069347 13.191319 3.407429 10.805298 48 H 9.440259 5.897358 11.142495 3.408302 8.796297 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805119 6.137536 8.072386 7.516132 8.388233 33 H 5.724811 4.959230 6.827050 6.196980 7.035170 34 H 7.067335 6.504688 8.287882 7.812297 8.621922 35 H 6.224106 4.673045 7.163215 5.859160 7.011342 36 H 7.682934 6.353553 8.740534 7.592834 8.705893 37 H 6.511146 5.540314 7.606865 6.790552 7.733287 38 H 6.937336 5.272616 7.792704 6.348962 7.540693 39 H 8.799840 7.016067 9.685942 8.091621 9.375336 40 H 11.144935 10.237290 12.381641 11.568076 12.580710 41 H 11.211657 9.485813 12.145385 10.565190 11.855802 42 H 9.183207 8.526871 10.302106 9.719799 10.551080 43 H 2.918826 4.319593 4.254085 5.319523 5.296673 44 H 9.628755 8.166161 10.342612 8.990575 10.053528 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352685 3.259401 0.000000 34 H 9.983750 2.602147 1.779798 0.000000 35 H 8.252682 3.058808 4.254776 4.738210 0.000000 36 H 9.984336 2.498497 4.713491 4.524660 1.776397 37 H 9.041588 2.475768 4.854601 4.871506 1.774393 38 H 8.708387 4.031755 2.590981 3.460233 3.479933 39 H 10.524011 4.309884 4.524474 4.584988 3.530546 40 H 13.938097 4.492688 6.144220 4.648777 6.444176 41 H 13.000182 5.796716 6.597034 6.121138 5.549522 42 H 11.824377 4.890378 3.588093 2.544641 6.823645 43 H 6.630900 5.145048 4.654721 5.372550 5.919687 44 H 11.034064 6.955123 4.763837 5.186171 7.107914 45 H 4.580173 6.837128 5.914449 7.076289 6.693301 46 H 4.596625 5.569438 4.485348 6.007366 3.808886 47 H 2.673789 8.950444 7.708727 9.122389 8.184969 48 H 2.674431 8.045505 6.697106 8.343815 6.072782 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979799 4.813901 0.000000 39 H 3.150840 4.694775 2.413522 0.000000 40 H 4.942835 6.142395 6.049014 4.950044 0.000000 41 H 4.508294 6.276449 4.768312 2.500099 4.298667 42 H 6.392811 7.164345 4.507437 5.345849 4.639827 43 H 6.815963 5.598580 6.650126 8.331172 9.347684 44 H 7.242564 8.325090 3.665313 4.650117 7.100214 45 H 7.997188 6.729737 7.455377 9.302941 11.181131 46 H 5.517928 4.921086 4.374353 6.001111 9.482325 47 H 9.728400 8.524013 8.818614 10.742209 13.283622 48 H 7.835725 7.199024 6.444882 8.069120 11.911471 41 42 43 44 45 41 H 0.000000 42 H 6.217746 0.000000 43 H 10.472520 7.597214 0.000000 44 H 5.775713 4.165363 9.283973 0.000000 45 H 11.649133 9.214208 2.256021 10.091686 0.000000 46 H 8.468130 7.982754 4.790287 7.426796 4.295988 47 H 13.195836 11.109579 4.703404 11.264706 2.453587 48 H 10.510181 10.134616 6.341523 8.971522 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333730328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2919 1150. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000409 -0.000003051 -0.000002108 2 9 0.000000388 -0.000001970 -0.000000509 3 9 -0.000000201 0.000001256 0.000000462 4 8 -0.000000093 0.000001245 0.000000447 5 7 0.000000126 -0.000001011 0.000002690 6 7 0.000000063 -0.000000383 -0.000001400 7 7 0.000000108 0.000000187 0.000003166 8 7 -0.000000222 -0.000000961 0.000004742 9 7 -0.000000342 0.000002122 -0.000000754 10 6 0.000000043 0.000000017 0.000000178 11 6 0.000000039 -0.000000374 -0.000001120 12 6 0.000000142 -0.000001059 0.000001375 13 6 -0.000000253 0.000000433 -0.000000167 14 6 -0.000000020 0.000000756 -0.000002588 15 6 0.000000448 -0.000000655 -0.000001246 16 6 -0.000000025 -0.000000752 0.000000312 17 6 -0.000000315 0.000001705 0.000000673 18 6 -0.000000351 -0.000001138 -0.000001894 19 6 0.000000521 -0.000000405 0.000000484 20 6 -0.000000407 0.000002082 0.000000673 21 6 0.000000268 -0.000001334 0.000003575 22 6 0.000000693 -0.000002335 -0.000001470 23 6 -0.000000436 0.000001096 -0.000000201 24 6 0.000000290 -0.000000353 -0.000001261 25 6 -0.000000356 0.000000242 0.000005162 26 6 0.000000611 -0.000001199 -0.000001434 27 6 -0.000000143 0.000001157 -0.000001451 28 6 0.000000195 -0.000000553 -0.000001343 29 6 -0.000000219 0.000001615 -0.000000647 30 6 -0.000000091 0.000000979 -0.000001244 31 6 -0.000000633 0.000001322 -0.000000624 32 1 0.000000338 -0.000001069 -0.000001759 33 1 0.000000174 -0.000001319 0.000001254 34 1 0.000000382 -0.000002140 0.000000869 35 1 -0.000000290 0.000001799 -0.000002100 36 1 -0.000000140 0.000001433 -0.000002337 37 1 -0.000000089 0.000000683 -0.000003508 38 1 -0.000000396 0.000001461 0.000001524 39 1 -0.000000512 0.000002556 0.000000835 40 1 0.000000131 -0.000001262 -0.000000191 41 1 -0.000000692 0.000003125 0.000000837 42 1 0.000000432 -0.000002508 0.000003217 43 1 0.000000830 -0.000003334 -0.000001890 44 1 -0.000000332 0.000000997 0.000005453 45 1 0.000000489 -0.000002262 -0.000001979 46 1 -0.000000247 0.000001561 -0.000000624 47 1 0.000000256 -0.000001134 -0.000001668 48 1 -0.000000570 0.000002731 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005453 RMS 0.000001499 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 0.000000102 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= -4.09D-12 DEPred=-2.34D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.19906630D-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: 0.40479 0.59521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 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0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.241638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704276 2.570927 2 9 0 -3.564821 -1.109973 1.739316 3 9 0 -6.999550 -1.094732 -1.432813 4 8 0 -0.861946 0.278057 -1.256853 5 7 0 -2.124833 2.034350 0.723225 6 7 0 1.547883 -1.024379 0.235685 7 7 0 -1.821422 2.733844 -0.390135 8 7 0 -3.503558 3.733395 0.726703 9 7 0 8.642970 0.946362 -1.673443 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886020 -1.565477 0.263600 12 6 0 -1.425657 0.802118 1.021567 13 6 0 -3.028447 -0.454671 -0.474032 14 6 0 -0.803085 -2.517113 -0.931021 15 6 0 0.477277 -1.386075 0.874183 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505738 -0.250995 -1.770247 18 6 0 2.648435 -0.970086 1.060243 19 6 0 -5.297761 -1.109806 0.177563 20 6 0 -4.837585 -0.460834 -2.112655 21 6 0 -3.129641 2.640731 1.372345 22 6 0 2.400716 -1.306940 2.367880 23 6 0 -5.712830 -0.887146 -1.126574 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678050 3.740843 -0.344531 26 6 0 5.121894 -0.592276 1.253804 27 6 0 4.010128 -0.145468 -0.841762 28 6 0 6.330838 -0.203746 0.702296 29 6 0 5.214302 0.244707 -1.404715 30 6 0 6.383947 0.218554 -0.633787 31 6 0 7.629336 0.619728 -1.207265 32 1 0 -1.530003 -2.010451 1.028563 33 1 0 -0.367220 1.031186 1.170259 34 1 0 -1.840322 0.404099 1.947700 35 1 0 -0.145411 -2.104240 -1.697316 36 1 0 -1.793420 -2.677843 -1.364699 37 1 0 -0.405319 -3.484085 -0.612442 38 1 0 -1.056707 1.232898 -1.319144 39 1 0 -2.797718 0.074419 -2.524081 40 1 0 -5.986096 -1.444426 0.944390 41 1 0 -5.196000 -0.299738 -3.123039 42 1 0 -3.543983 2.261834 2.296348 43 1 0 3.083541 -1.339292 3.204858 44 1 0 -2.698148 4.503502 -1.110958 45 1 0 5.101940 -0.923789 2.286700 46 1 0 3.099301 -0.127475 -1.429594 47 1 0 7.236922 -0.227520 1.298194 48 1 0 5.255654 0.571154 -2.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064538 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119501 4.804411 7 N 5.922097 4.727466 6.523663 2.775370 1.349415 8 N 7.145113 4.948470 6.340054 4.780373 2.188069 9 N 9.346511 12.841557 15.776958 9.537485 11.084824 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377393 2.814713 5.019898 15 C 1.747558 4.142855 7.830074 3.017312 4.300358 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251821 9.965665 4.387434 5.650161 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793657 6.066201 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123664 5.183634 6.606413 25 C 7.063501 5.353429 6.575904 4.015152 2.087647 26 C 4.700493 8.715661 12.425771 6.547307 7.726302 27 C 4.971125 8.060526 11.066321 4.908032 6.696159 28 C 6.074674 9.991032 13.529664 7.470378 8.746879 29 C 6.288425 9.423008 12.287110 6.078138 7.848175 30 C 6.761766 10.313805 13.471494 7.272876 8.805563 31 C 8.186358 11.703989 14.730735 8.498299 10.043494 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948875 6.933130 2.526415 5.187009 36 H 4.785421 3.902689 5.441936 3.101067 5.164690 37 H 3.825405 4.598872 7.061580 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850989 3.417573 6.092136 4.873800 2.130833 43 H 2.446577 6.811836 11.101195 6.171673 6.683347 44 H 7.998423 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686025 12.661361 7.040535 7.963749 46 H 4.900506 7.444314 10.145068 3.985697 6.049769 47 H 6.774614 10.846703 14.521970 8.507382 9.648270 48 H 7.112146 9.903576 12.408728 6.237559 8.161423 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693244 12.691193 0.000000 10 C 3.226061 2.969900 4.486492 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577099 2.425098 3.605136 10.424065 1.545775 13 C 4.665946 3.410363 4.382624 11.816237 1.533407 14 C 3.019356 5.376069 7.007814 10.088350 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650957 12.916638 2.574844 17 C 5.491900 3.694711 4.702141 12.207954 2.546485 18 C 1.376248 5.983504 7.751194 6.861505 4.433052 19 C 6.846423 5.213527 5.193970 14.212601 3.864356 20 C 6.826894 4.719140 5.237666 13.560917 3.841579 21 C 6.050145 2.196917 1.323096 12.277707 3.593238 22 C 2.313746 6.462277 7.934664 7.770161 4.805991 23 C 7.388676 5.366281 5.446552 14.482742 4.329510 24 C 2.452232 6.701660 8.602780 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736295 4.116249 26 C 3.741235 7.872436 9.663730 4.830544 6.827992 27 C 2.827725 6.519308 8.600066 4.831875 5.607086 28 C 4.875226 8.733967 10.593254 3.508965 7.927548 29 C 4.212377 7.531705 9.628861 3.510028 6.899296 30 C 5.068370 8.585693 10.581483 2.591095 7.963283 31 C 6.462915 9.718746 11.720772 1.162525 9.281022 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960809 2.729208 4.163567 9.448670 2.159093 34 H 4.056041 3.300537 3.916810 11.104330 2.193421 35 H 2.787443 5.284391 7.157584 9.302816 2.826532 36 H 4.057028 5.498810 6.957191 11.052078 2.764092 37 H 3.253378 6.381019 7.967711 10.130455 3.498705 38 H 3.781095 1.923717 4.052784 9.710374 1.932044 39 H 5.263830 3.546748 4.945090 11.505356 2.707553 40 H 7.578888 6.048422 5.746322 15.052525 4.727222 41 H 7.568757 5.297089 5.826752 13.970368 4.711690 42 H 6.400986 3.226019 2.151955 12.884546 4.001868 43 H 3.357589 7.319362 8.675441 7.741401 5.824767 44 H 7.099274 2.102362 2.149127 11.899185 4.950428 45 H 4.104644 8.275062 9.908458 5.631971 7.117408 46 H 2.446322 5.786289 7.946929 5.651978 4.828358 47 H 5.842010 9.678519 11.461822 3.490787 8.905510 48 H 4.841939 7.678404 9.835743 3.492842 7.228832 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443020 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428922 22 C 3.911198 4.571850 6.186973 4.755166 2.436598 23 C 5.068610 5.084091 2.796205 5.176933 6.524522 24 C 4.936743 5.565996 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166252 6.698410 8.332611 6.601806 4.727229 27 C 5.216370 5.823888 7.054953 5.366534 4.118811 28 C 7.357297 7.827957 9.436256 7.675432 5.974247 29 C 6.578296 7.091305 8.324554 6.637845 5.503838 30 C 7.539263 8.004415 9.437791 7.695820 6.303773 31 C 8.913466 9.327050 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710283 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914100 6.384886 5.612515 43 H 4.945662 5.448418 7.188406 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352980 6.869413 8.599122 6.910986 4.857614 46 H 4.562625 5.229491 6.210431 4.602995 3.710319 47 H 8.297151 8.727941 10.419701 8.651783 6.871305 48 H 7.041769 7.527621 8.575409 6.965494 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287122 6.820673 4.493860 4.968098 22 C 6.653920 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791931 1.469603 9.262375 9.160178 25 C 4.871493 4.318854 7.248289 5.537533 5.044199 26 C 9.122910 9.148628 2.509622 10.487867 10.513874 27 C 8.113217 7.573735 2.480287 9.413064 8.944084 28 C 10.318474 10.142679 3.778293 11.675642 11.520578 29 C 9.433827 8.741763 3.759709 10.716426 10.101455 30 C 10.463309 9.965836 4.270439 11.784953 11.338932 31 C 11.808579 11.183246 5.698989 13.115597 12.546373 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620963 5.466217 5.743501 34 H 2.891718 4.126244 4.777542 4.168834 5.120369 35 H 4.553600 3.838181 4.086075 5.572323 4.988966 36 H 3.356482 2.997681 5.341054 4.137356 3.839466 37 H 4.534306 4.626660 4.294587 5.495207 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780477 7.093610 4.351200 5.340939 43 H 7.572336 8.327944 2.219235 8.914224 9.580807 44 H 5.757949 4.867453 7.953631 6.318821 5.497746 45 H 9.245026 9.539580 2.743360 10.613050 10.879466 46 H 7.351384 6.614971 2.666938 8.605730 7.973196 47 H 11.249340 11.172315 4.654271 12.615567 12.549185 48 H 9.774619 8.825216 4.627522 11.001991 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816098 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943986 0.000000 26 C 8.863082 3.026008 11.097045 1.402628 9.064751 27 C 7.977561 3.773729 9.755364 1.402182 7.751282 28 C 9.901550 4.408749 12.200891 2.424060 9.890182 29 C 9.114515 4.955437 10.989116 2.424701 8.696906 30 C 10.019973 5.215675 12.157196 2.801043 9.726766 31 C 11.246975 6.620588 13.427233 4.229613 10.804068 32 H 4.930570 4.211799 4.837610 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646954 3.869983 34 H 2.644977 4.592451 5.110264 6.042225 4.134003 35 H 6.390869 4.862537 5.727410 4.886716 6.512241 36 H 6.128958 5.779472 4.315677 6.388858 6.559180 37 H 6.991043 4.636389 5.931113 5.351708 7.578698 38 H 3.677386 5.656739 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413555 4.267016 40 H 5.003098 8.507869 2.161972 9.978244 6.284227 41 H 5.755404 9.427340 2.144303 9.832591 5.512392 42 H 1.081213 6.934025 5.131897 8.204520 3.148262 43 H 7.602784 1.080661 9.815390 2.947048 8.461788 44 H 3.134150 8.477144 6.176377 8.508764 1.081417 45 H 9.016694 2.729470 11.340680 2.164275 9.445126 46 H 7.369773 4.037322 8.850005 2.145964 7.036976 47 H 10.756301 5.069346 13.191311 3.407429 10.805236 48 H 9.440265 5.897360 11.142502 3.408302 8.796314 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805122 6.137535 8.072389 7.516131 8.388234 33 H 5.724769 4.959225 6.827008 6.196969 7.035141 34 H 7.067298 6.504682 8.287844 7.812286 8.621896 35 H 6.224118 4.673036 7.163227 5.859155 7.011347 36 H 7.682950 6.353547 8.740549 7.592830 8.705899 37 H 6.511184 5.540318 7.606903 6.790561 7.733312 38 H 6.937321 5.272627 7.792688 6.348968 7.540685 39 H 8.799838 7.016075 9.685939 8.091627 9.375337 40 H 11.144925 10.237291 12.381630 11.568076 12.580704 41 H 11.211658 9.485821 12.145386 10.565199 11.855807 42 H 9.183151 8.526865 10.302047 9.719785 10.551041 43 H 2.918823 4.319596 4.254083 5.319527 5.296675 44 H 9.628713 8.166172 10.342566 8.990578 10.053503 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352654 3.259401 0.000000 34 H 9.983723 2.602146 1.779799 0.000000 35 H 8.252688 3.058808 4.254771 4.738210 0.000000 36 H 9.984343 2.498500 4.713486 4.524660 1.776397 37 H 9.041614 2.475765 4.854600 4.871502 1.774394 38 H 8.708377 4.031755 2.590985 3.460236 3.479938 39 H 10.524012 4.309880 4.524475 4.584989 3.530556 40 H 13.938090 4.492687 6.144220 4.648777 6.444188 41 H 13.000187 5.796712 6.597035 6.121140 5.549537 42 H 11.824334 4.890379 3.588091 2.544641 6.823653 43 H 6.630901 5.145046 4.654730 5.372549 5.919677 44 H 11.034035 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837134 5.914396 7.076242 6.693320 46 H 4.596625 5.569434 4.485365 6.007376 3.808863 47 H 2.673788 8.950448 7.708676 9.122344 8.184986 48 H 2.674431 8.045502 6.697105 8.343813 6.072771 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694772 2.413518 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639835 43 H 6.815960 5.598576 6.650143 8.331178 9.347678 44 H 7.242556 8.325090 3.665313 4.650119 7.100204 45 H 7.997212 6.729787 7.455356 9.302936 11.181118 46 H 5.517908 4.921070 4.374382 6.001125 9.482331 47 H 9.728420 8.524059 8.818592 10.742204 13.283609 48 H 7.835713 7.199023 6.444896 8.069131 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775711 4.165362 9.283988 0.000000 45 H 11.649132 9.214134 2.256012 10.091627 0.000000 46 H 8.468143 7.982773 4.790291 7.426837 4.295988 47 H 13.195835 11.109505 4.703401 11.264644 2.453587 48 H 10.510193 10.134617 6.341527 8.971544 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336144042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2785 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000593 -0.000002735 -0.000001875 2 9 0.000000417 -0.000002006 -0.000000298 3 9 -0.000000253 0.000001272 0.000000395 4 8 -0.000000286 0.000001289 0.000000578 5 7 0.000000102 -0.000000871 0.000002710 6 7 0.000000078 -0.000000242 -0.000001301 7 7 -0.000000183 0.000000346 0.000003415 8 7 0.000000028 -0.000000903 0.000004804 9 7 -0.000000357 0.000002060 -0.000000728 10 6 -0.000000014 0.000000066 0.000000223 11 6 0.000000108 -0.000000315 -0.000001389 12 6 0.000000210 -0.000001191 0.000001246 13 6 -0.000000058 0.000000375 0.000000283 14 6 -0.000000110 0.000000961 -0.000002414 15 6 0.000000200 -0.000000934 -0.000001520 16 6 0.000000110 -0.000000642 -0.000000112 17 6 -0.000000356 0.000001751 0.000000570 18 6 0.000000318 -0.000001037 -0.000001512 19 6 0.000000051 -0.000000390 -0.000000017 20 6 -0.000000449 0.000002064 0.000000614 21 6 0.000000196 -0.000001602 0.000003565 22 6 0.000000538 -0.000002467 -0.000001826 23 6 -0.000000202 0.000000969 0.000000415 24 6 0.000000094 -0.000000417 -0.000001367 25 6 -0.000000198 0.000000252 0.000004638 26 6 0.000000270 -0.000001184 -0.000001651 27 6 -0.000000154 0.000001011 -0.000000860 28 6 0.000000182 -0.000000543 -0.000001507 29 6 -0.000000288 0.000001660 -0.000000721 30 6 -0.000000133 0.000000868 -0.000001002 31 6 -0.000000348 0.000001509 -0.000000819 32 1 0.000000295 -0.000001177 -0.000001736 33 1 0.000000190 -0.000001279 0.000001270 34 1 0.000000404 -0.000002148 0.000000901 35 1 -0.000000286 0.000001779 -0.000002123 36 1 -0.000000194 0.000001368 -0.000002391 37 1 -0.000000004 0.000000608 -0.000003544 38 1 -0.000000313 0.000001345 0.000001631 39 1 -0.000000527 0.000002581 0.000000753 40 1 0.000000262 -0.000001231 -0.000000192 41 1 -0.000000644 0.000003136 0.000000859 42 1 0.000000403 -0.000002598 0.000003260 43 1 0.000000730 -0.000003339 -0.000001973 44 1 -0.000000389 0.000001074 0.000005469 45 1 0.000000517 -0.000002295 -0.000001946 46 1 -0.000000293 0.000001611 -0.000000700 47 1 0.000000271 -0.000001162 -0.000001678 48 1 -0.000000530 0.000002757 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 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= -2.91D-11 DEPred=-3.24D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.36281165D-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: 0.89266 0.10734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 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D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 -0.00000 0.00000 -3.13705 D102 0.01131 -0.00000 0.00000 -0.00000 0.00000 0.01131 D103 0.00404 -0.00000 0.00000 -0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 -0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00178 0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 -0.00000 0.00000 0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.136832D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704270 2.570929 2 9 0 -3.564822 -1.109975 1.739315 3 9 0 -6.999548 -1.094734 -1.432818 4 8 0 -0.861946 0.278060 -1.256850 5 7 0 -2.124836 2.034351 0.723227 6 7 0 1.547883 -1.024378 0.235686 7 7 0 -1.821423 2.733845 -0.390132 8 7 0 -3.503563 3.733393 0.726702 9 7 0 8.642972 0.946355 -1.673447 10 6 0 -1.552119 -0.212994 -0.137299 11 6 0 -0.886020 -1.565476 0.263602 12 6 0 -1.425659 0.802119 1.021569 13 6 0 -3.028446 -0.454671 -0.474032 14 6 0 -0.803084 -2.517112 -0.931019 15 6 0 0.477278 -1.386073 0.874185 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505736 -0.250994 -1.770248 18 6 0 2.648436 -0.970084 1.060243 19 6 0 -5.297761 -1.109808 0.177561 20 6 0 -4.837582 -0.460834 -2.112656 21 6 0 -3.129647 2.640729 1.372345 22 6 0 2.400716 -1.306935 2.367881 23 6 0 -5.712829 -0.887148 -1.126577 24 6 0 3.943318 -0.567490 0.493733 25 6 0 -2.678053 3.740843 -0.344530 26 6 0 5.121896 -0.592280 1.253802 27 6 0 4.010128 -0.145465 -0.841762 28 6 0 6.330840 -0.203752 0.702293 29 6 0 5.214302 0.244708 -1.404716 30 6 0 6.383948 0.218551 -0.633789 31 6 0 7.629338 0.619723 -1.207268 32 1 0 -1.530002 -2.010450 1.028565 33 1 0 -0.367223 1.031188 1.170262 34 1 0 -1.840324 0.404099 1.947702 35 1 0 -0.145411 -2.104239 -1.697314 36 1 0 -1.793419 -2.677842 -1.364696 37 1 0 -0.405316 -3.484083 -0.612440 38 1 0 -1.056706 1.232900 -1.319141 39 1 0 -2.797716 0.074420 -2.524081 40 1 0 -5.986096 -1.444429 0.944386 41 1 0 -5.195997 -0.299737 -3.123041 42 1 0 -3.543990 2.261831 2.296346 43 1 0 3.083541 -1.339285 3.204859 44 1 0 -2.698151 4.503502 -1.110956 45 1 0 5.101942 -0.923795 2.286697 46 1 0 3.099301 -0.127470 -1.429592 47 1 0 7.236925 -0.227529 1.298190 48 1 0 5.255654 0.571156 -2.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709043 3.119501 4.804413 7 N 5.922094 4.727467 6.523664 2.775370 1.349415 8 N 7.145111 4.948470 6.340052 4.780372 2.188069 9 N 9.346511 12.841560 15.776957 9.537485 11.084831 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091200 6.377392 2.814714 5.019897 15 C 1.747558 4.142856 7.830074 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387433 5.650163 19 C 6.530194 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946308 3.793656 6.066198 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127948 5.860862 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183633 6.606416 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700493 8.715664 12.425771 6.547307 7.726307 27 C 4.971125 8.060528 11.066319 4.908032 6.696161 28 C 6.074674 9.991036 13.529664 7.470378 8.746886 29 C 6.288425 9.423010 12.287108 6.078138 7.848179 30 C 6.761766 10.313808 13.471493 7.272876 8.805568 31 C 8.186358 11.703992 14.730734 8.498299 10.043500 32 H 2.768740 2.335918 6.067361 3.302529 4.099691 33 H 3.269599 3.890121 7.435275 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948874 6.933127 2.526415 5.187009 36 H 4.785422 3.902686 5.441934 3.101069 5.164690 37 H 3.825407 4.598871 7.061579 3.844150 5.932442 38 H 5.198052 4.597158 6.383430 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852155 40 H 6.933472 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850988 3.417571 6.092133 4.873799 2.130833 43 H 2.446577 6.811838 11.101196 6.171671 6.683346 44 H 7.998420 6.355021 7.067239 4.609480 3.128838 45 H 4.431602 8.686028 12.661361 7.040535 7.963755 46 H 4.900506 7.444315 10.145066 3.985695 6.049769 47 H 6.774614 10.846707 14.521970 8.507382 9.648277 48 H 7.112146 9.903577 12.408726 6.237559 8.161425 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693249 12.691202 0.000000 10 C 3.226062 2.969901 4.486492 10.375149 0.000000 11 C 2.493482 4.448203 5.928238 10.043064 1.560005 12 C 3.577102 2.425098 3.605136 10.424070 1.545775 13 C 4.665947 3.410363 4.382622 11.816237 1.533407 14 C 3.019355 5.376070 7.007813 10.088348 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293475 4.650956 12.916639 2.574844 17 C 5.491900 3.694712 4.702139 12.207953 2.546485 18 C 1.376248 5.983505 7.751197 6.861505 4.433053 19 C 6.846424 5.213528 5.193968 14.212602 3.864356 20 C 6.826893 4.719140 5.237663 13.560915 3.841579 21 C 6.050148 2.196917 1.323096 12.277716 3.593237 22 C 2.313746 6.462276 7.934664 7.770161 4.805990 23 C 7.388676 5.366282 5.446549 14.482742 4.329510 24 C 2.452232 6.701662 8.602785 5.392137 5.542896 25 C 6.395508 1.322853 1.352428 11.736302 4.116248 26 C 3.741234 7.872440 9.663738 4.830544 6.827994 27 C 2.827725 6.519309 8.600069 4.831874 5.607087 28 C 4.875226 8.733972 10.593262 3.508965 7.927550 29 C 4.212378 7.531708 9.628865 3.510028 6.899296 30 C 5.068371 8.585697 10.581490 2.591095 7.963284 31 C 6.462915 9.718751 11.720780 1.162525 9.281024 32 H 3.327818 4.960440 6.080937 10.933113 2.142563 33 H 2.960813 2.729207 4.163567 9.448676 2.159093 34 H 4.056045 3.300537 3.916810 11.104335 2.193421 35 H 2.787442 5.284392 7.157583 9.302814 2.826532 36 H 4.057027 5.498811 6.957189 11.052076 2.764093 37 H 3.253376 6.381020 7.967710 10.130450 3.498705 38 H 3.781095 1.923717 4.052783 9.710375 1.932044 39 H 5.263829 3.546748 4.945088 11.505354 2.707553 40 H 7.578888 6.048423 5.746321 15.052526 4.727222 41 H 7.568756 5.297090 5.826749 13.970365 4.711690 42 H 6.400989 3.226019 2.151955 12.884555 4.001867 43 H 3.357589 7.319360 8.675441 7.741401 5.824766 44 H 7.099276 2.102362 2.149127 11.899192 4.950428 45 H 4.104643 8.275067 9.908467 5.631971 7.117410 46 H 2.446322 5.786288 7.946930 5.651977 4.828358 47 H 5.842010 9.678525 11.461832 3.490787 8.905511 48 H 4.841939 7.678405 9.835747 3.492842 7.228833 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428923 22 C 3.911198 4.571850 6.186973 4.755166 2.436598 23 C 5.068610 5.084091 2.796205 5.176931 6.524522 24 C 4.936743 5.566000 7.039516 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166252 6.698414 8.332612 6.601804 4.727229 27 C 5.216371 5.823891 7.054953 5.366534 4.118811 28 C 7.357296 7.827962 9.436257 7.675430 5.974246 29 C 6.578296 7.091308 8.324554 6.637844 5.503838 30 C 7.539263 8.004419 9.437792 7.695819 6.303773 31 C 8.913465 9.327055 10.736867 9.001210 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729444 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914098 6.384884 5.612517 43 H 4.945662 5.448418 7.188406 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352980 6.869418 8.599123 6.910983 4.857613 46 H 4.562625 5.229492 6.210430 4.602996 3.710320 47 H 8.297150 8.727947 10.419703 8.651781 6.871305 48 H 7.041769 7.527624 8.575408 6.965494 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736468 4.287120 6.820676 4.493858 4.968096 22 C 6.653921 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791931 1.469603 9.262376 9.160177 25 C 4.871492 4.318854 7.248290 5.537533 5.044198 26 C 9.122912 9.148628 2.509622 10.487868 10.513873 27 C 8.113217 7.573734 2.480287 9.413064 8.944083 28 C 10.318476 10.142679 3.778292 11.675643 11.520577 29 C 9.433828 8.741762 3.759709 10.716426 10.101453 30 C 10.463311 9.965835 4.270439 11.784954 11.338931 31 C 11.808580 11.183245 5.698989 13.115598 12.546371 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743501 34 H 2.891719 4.126244 4.777545 4.168835 5.120369 35 H 4.553598 3.838180 4.086075 5.572320 4.988964 36 H 3.356480 2.997682 5.341053 4.137354 3.839466 37 H 4.534305 4.626661 4.294585 5.495206 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665856 4.780475 7.093615 4.351197 5.340936 43 H 7.572337 8.327944 2.219235 8.914226 9.580807 44 H 5.757949 4.867452 7.953632 6.318821 5.497745 45 H 9.245028 9.539580 2.743360 10.613052 10.879467 46 H 7.351383 6.614970 2.666938 8.605729 7.973194 47 H 11.249342 11.172315 4.654271 12.615569 12.549184 48 H 9.774619 8.825214 4.627522 11.001990 10.151087 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816103 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589254 7.943990 0.000000 26 C 8.863090 3.026008 11.097045 1.402628 9.064757 27 C 7.977565 3.773729 9.755363 1.402182 7.751284 28 C 9.901559 4.408749 12.200892 2.424060 9.890188 29 C 9.114520 4.955437 10.989115 2.424701 8.696909 30 C 10.019981 5.215675 12.157196 2.801043 9.726771 31 C 11.246983 6.620588 13.427233 4.229613 10.804074 32 H 4.930569 4.211799 4.837611 5.685544 6.023353 33 H 3.203506 3.816097 6.126254 4.646958 3.869982 34 H 2.644977 4.592452 5.110264 6.042229 4.134003 35 H 6.390868 4.862537 5.727407 4.886715 6.512241 36 H 6.128956 5.779472 4.315676 6.388857 6.559180 37 H 6.991042 4.636390 5.931113 5.351705 7.578698 38 H 3.677385 5.656737 5.119684 5.614994 3.141403 39 H 4.677419 7.270704 3.372761 7.413554 4.267015 40 H 5.003097 8.507871 2.161972 9.978245 6.284227 41 H 5.755401 9.427339 2.144303 9.832589 5.512391 42 H 1.081213 6.934028 5.131894 8.204526 3.148262 43 H 7.602784 1.080661 9.815391 2.947047 8.461787 44 H 3.134150 8.477143 6.176377 8.508766 1.081417 45 H 9.016703 2.729470 11.340681 2.164275 9.445133 46 H 7.369774 4.037322 8.850003 2.145964 7.036975 47 H 10.756311 5.069346 13.191312 3.407429 10.805244 48 H 9.440268 5.897360 11.142500 3.408302 8.796316 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805122 6.137535 8.072388 7.516131 8.388234 33 H 5.724775 4.959229 6.827014 6.196973 7.035146 34 H 7.067304 6.504685 8.287850 7.812290 8.621901 35 H 6.224117 4.673036 7.163225 5.859154 7.011345 36 H 7.682948 6.353546 8.740547 7.592829 8.705897 37 H 6.511180 5.540316 7.606898 6.790559 7.733308 38 H 6.937322 5.272627 7.792689 6.348968 7.540686 39 H 8.799837 7.016073 9.685938 8.091626 9.375336 40 H 11.144927 10.237291 12.381632 11.568076 12.580705 41 H 11.211657 9.485819 12.145384 10.565197 11.855805 42 H 9.183160 8.526869 10.302057 9.719790 10.551049 43 H 2.918823 4.319596 4.254083 5.319526 5.296674 44 H 9.628718 8.166173 10.342572 8.990581 10.053508 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352660 3.259401 0.000000 34 H 9.983728 2.602145 1.779798 0.000000 35 H 8.252686 3.058808 4.254773 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524660 1.776397 37 H 9.041610 2.475765 4.854601 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309881 4.524474 4.584989 3.530555 40 H 13.938091 4.492687 6.144220 4.648777 6.444186 41 H 13.000184 5.796713 6.597035 6.121140 5.549535 42 H 11.824343 4.890378 3.588091 2.544641 6.823652 43 H 6.630901 5.145046 4.654729 5.372550 5.919678 44 H 11.034041 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837134 5.914402 7.076248 6.693318 46 H 4.596625 5.569434 4.485367 6.007377 3.808864 47 H 2.673788 8.950448 7.708683 9.122350 8.184984 48 H 2.674430 8.045503 6.697109 8.343816 6.072771 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150831 4.694773 2.413518 0.000000 40 H 4.942844 6.142394 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392816 7.164345 4.507441 5.345859 4.639833 43 H 6.815961 5.598577 6.650140 8.331177 9.347680 44 H 7.242557 8.325090 3.665313 4.650118 7.100205 45 H 7.997209 6.729782 7.455357 9.302936 11.181120 46 H 5.517909 4.921070 4.374380 6.001122 9.482331 47 H 9.728418 8.524054 8.818593 10.742203 13.283611 48 H 7.835713 7.199022 6.444896 8.069129 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472523 7.597210 0.000000 44 H 5.775710 4.165362 9.283986 0.000000 45 H 11.649131 9.214144 2.256013 10.091633 0.000000 46 H 8.468141 7.982775 4.790291 7.426835 4.295988 47 H 13.195834 11.109516 4.703401 11.264652 2.453587 48 H 10.510190 10.134621 6.341527 8.971546 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335897456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3419 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000604 -0.000002755 -0.000001891 2 9 0.000000431 -0.000002004 -0.000000291 3 9 -0.000000234 0.000001280 0.000000406 4 8 -0.000000282 0.000001279 0.000000564 5 7 0.000000083 -0.000000887 0.000002736 6 7 0.000000183 -0.000000158 -0.000001316 7 7 -0.000000193 0.000000302 0.000003352 8 7 0.000000067 -0.000000902 0.000004822 9 7 -0.000000413 0.000002069 -0.000000694 10 6 -0.000000016 0.000000059 0.000000216 11 6 0.000000087 -0.000000303 -0.000001408 12 6 0.000000188 -0.000001179 0.000001233 13 6 -0.000000045 0.000000373 0.000000303 14 6 -0.000000110 0.000000942 -0.000002415 15 6 0.000000149 -0.000000990 -0.000001449 16 6 0.000000030 -0.000000652 -0.000000126 17 6 -0.000000345 0.000001744 0.000000565 18 6 0.000000348 -0.000001047 -0.000001488 19 6 0.000000099 -0.000000370 -0.000000006 20 6 -0.000000490 0.000002052 0.000000620 21 6 0.000000208 -0.000001570 0.000003572 22 6 0.000000559 -0.000002467 -0.000001869 23 6 -0.000000202 0.000000972 0.000000415 24 6 0.000000100 -0.000000420 -0.000001354 25 6 -0.000000235 0.000000276 0.000004661 26 6 0.000000135 -0.000001188 -0.000001651 27 6 -0.000000205 0.000000943 -0.000000774 28 6 0.000000139 -0.000000609 -0.000001223 29 6 -0.000000522 0.000001635 -0.000000864 30 6 -0.000000241 0.000000843 -0.000000970 31 6 0.000000074 0.000001625 -0.000001017 32 1 0.000000294 -0.000001174 -0.000001735 33 1 0.000000212 -0.000001280 0.000001272 34 1 0.000000402 -0.000002158 0.000000911 35 1 -0.000000279 0.000001785 -0.000002126 36 1 -0.000000196 0.000001374 -0.000002390 37 1 -0.000000009 0.000000612 -0.000003539 38 1 -0.000000319 0.000001359 0.000001631 39 1 -0.000000520 0.000002576 0.000000742 40 1 0.000000262 -0.000001223 -0.000000201 41 1 -0.000000640 0.000003136 0.000000856 42 1 0.000000416 -0.000002590 0.000003256 43 1 0.000000704 -0.000003343 -0.000002000 44 1 -0.000000383 0.000001067 0.000005463 45 1 0.000000532 -0.000002268 -0.000001976 46 1 -0.000000264 0.000001601 -0.000000708 47 1 0.000000329 -0.000001134 -0.000001667 48 1 -0.000000494 0.000002767 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000046 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 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.16690645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90803 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85548 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 -0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 -0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 -0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 -0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 -0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A61 2.08514 -0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 -0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13383 D5 -2.80664 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39527 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 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-0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.217368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748872 -1.704362 2.570896 2 9 0 -3.564805 -1.109957 1.739325 3 9 0 -6.999574 -1.094692 -1.432761 4 8 0 -0.861953 0.278032 -1.256883 5 7 0 -2.124796 2.034344 0.723210 6 7 0 1.547874 -1.024389 0.235675 7 7 0 -1.821400 2.733827 -0.390161 8 7 0 -3.503494 3.733410 0.726711 9 7 0 8.642950 0.946446 -1.673398 10 6 0 -1.552117 -0.213010 -0.137320 11 6 0 -0.886028 -1.565498 0.263577 12 6 0 -1.425629 0.802104 1.021544 13 6 0 -3.028451 -0.454672 -0.474033 14 6 0 -0.803099 -2.517132 -0.931046 15 6 0 0.477271 -1.386109 0.874163 16 6 0 -3.962270 -0.887610 0.467575 17 6 0 -3.505756 -0.250998 -1.770243 18 6 0 2.648426 -0.970114 1.060234 19 6 0 -5.297765 -1.109777 0.177595 20 6 0 -4.837610 -0.460824 -2.112633 21 6 0 -3.129578 2.640744 1.372351 22 6 0 2.400709 -1.307010 2.367861 23 6 0 -5.712848 -0.887120 -1.126539 24 6 0 3.943306 -0.567493 0.493737 25 6 0 -2.678011 3.740840 -0.344542 26 6 0 5.121869 -0.592212 1.253833 27 6 0 4.010129 -0.145512 -0.841771 28 6 0 6.330811 -0.203662 0.702334 29 6 0 5.214300 0.244684 -1.404714 30 6 0 6.383931 0.218595 -0.633763 31 6 0 7.629319 0.619792 -1.207229 32 1 0 -1.530015 -2.010468 1.028539 33 1 0 -0.367187 1.031160 1.170220 34 1 0 -1.840286 0.404091 1.947683 35 1 0 -0.145413 -2.104267 -1.697335 36 1 0 -1.793434 -2.677844 -1.364731 37 1 0 -0.405351 -3.484111 -0.612466 38 1 0 -1.056709 1.232873 -1.319177 39 1 0 -2.797741 0.074403 -2.524088 40 1 0 -5.986095 -1.444385 0.944430 41 1 0 -5.196035 -0.299729 -3.123014 42 1 0 -3.543903 2.261859 2.296365 43 1 0 3.083534 -1.339390 3.204837 44 1 0 -2.698116 4.503494 -1.110973 45 1 0 5.101906 -0.923685 2.286741 46 1 0 3.099313 -0.127568 -1.429620 47 1 0 7.236884 -0.227382 1.298251 48 1 0 5.255662 0.571098 -2.438473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433129 0.000000 3 F 8.742961 4.675468 0.000000 4 O 4.601797 4.267222 6.291716 0.000000 5 N 5.064566 3.604545 6.180820 2.932605 0.000000 6 N 2.560083 5.329895 8.709046 3.119503 4.804378 7 N 5.922134 4.727457 6.523654 2.775369 1.349415 8 N 7.145138 4.948470 6.340068 4.780379 2.188069 9 N 9.346512 12.841525 15.776968 9.537476 11.084747 10 C 3.853973 2.894344 5.668361 1.403876 2.473676 11 C 2.831236 3.092119 6.361970 2.389766 3.834667 12 C 3.662146 2.957577 6.378895 2.404914 1.447844 13 C 5.010138 2.369816 4.135045 2.417317 2.906059 14 C 3.915713 4.091216 6.377410 2.814707 5.019898 15 C 1.747557 4.142842 7.830072 3.017324 4.300353 16 C 5.223591 1.350839 3.588784 3.734226 3.461138 17 C 6.249769 3.613636 3.610052 2.744650 3.653375 18 C 2.535651 6.251797 9.965663 4.387444 5.650133 19 C 6.530179 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108405 2.353318 4.133287 4.650508 21 C 5.946329 3.793659 6.066218 4.199691 1.341154 22 C 1.711045 6.001770 10.141751 5.127972 5.860863 23 C 7.489508 3.588443 1.338851 4.990566 4.983035 24 C 3.976363 7.630038 11.123666 5.183638 6.606366 25 C 7.063535 5.353423 6.575903 4.015155 2.087647 26 C 4.700493 8.715622 12.425766 6.547301 7.726222 27 C 4.971127 8.060511 11.066335 4.908043 6.696136 28 C 6.074674 9.990993 13.529661 7.470370 8.746793 29 C 6.288426 9.422989 12.287125 6.078143 7.848138 30 C 6.761767 10.313775 13.471501 7.272871 8.805496 31 C 8.186359 11.703958 14.730744 8.498292 10.043421 32 H 2.768734 2.335917 6.067348 3.302528 4.099694 33 H 3.269642 3.890119 7.435275 2.588982 2.072531 34 H 3.396720 2.304283 6.347598 3.352949 2.058642 35 H 4.379208 4.948892 6.933164 2.526416 5.187012 36 H 4.785410 3.902716 5.441957 3.101046 5.164689 37 H 3.825380 4.598878 7.061585 3.844149 5.932442 38 H 5.198090 4.597155 6.383424 0.976490 2.440186 39 H 6.457656 4.490856 4.495907 2.322616 3.852164 40 H 6.933452 2.570281 2.607769 5.836894 5.201935 41 H 8.350780 5.192275 2.596473 4.754000 5.447371 42 H 5.850999 3.417583 6.092165 4.873808 2.130833 43 H 2.446576 6.811812 11.101183 6.171700 6.683357 44 H 7.998459 6.355012 7.067232 4.609481 3.128837 45 H 4.431603 8.685980 12.661349 7.040526 7.963654 46 H 4.900507 7.444311 10.145090 3.985722 6.049781 47 H 6.774614 10.846657 14.521962 8.507369 9.648167 48 H 7.112148 9.903564 12.408751 6.237568 8.161402 6 7 8 9 10 6 N 0.000000 7 N 5.086046 0.000000 8 N 6.956586 2.253001 0.000000 9 N 7.607158 10.693178 12.691092 0.000000 10 C 3.226051 2.969897 4.486497 10.375127 0.000000 11 C 2.493483 4.448200 5.928242 10.043065 1.560005 12 C 3.577064 2.425098 3.605136 10.424003 1.545775 13 C 4.665942 3.410357 4.382634 11.816227 1.533408 14 C 3.019370 5.376064 7.007822 10.088375 2.549511 15 C 1.297960 4.884289 6.486734 8.866183 2.552973 16 C 5.516718 4.293465 4.650963 12.916621 2.574844 17 C 5.491905 3.694708 4.702159 12.207961 2.546485 18 C 1.376248 5.983491 7.751161 6.861506 4.433047 19 C 6.846418 5.213517 5.193977 14.212592 3.864356 20 C 6.826900 4.719134 5.237685 13.560931 3.841580 21 C 6.050107 2.196917 1.323096 12.277608 3.593244 22 C 2.313746 6.462294 7.934659 7.770162 4.805996 23 C 7.388678 5.366272 5.446566 14.482747 4.329511 24 C 2.452232 6.701628 8.602725 5.392138 5.542884 25 C 6.395480 1.322853 1.352428 11.736212 4.116249 26 C 3.741238 7.872372 9.663631 4.830545 6.827971 27 C 2.827722 6.519300 8.600041 4.831875 5.607083 28 C 4.875228 8.733895 10.593144 3.508966 7.927525 29 C 4.212375 7.531681 9.628818 3.510029 6.899287 30 C 5.068370 8.585639 10.581399 2.591095 7.963265 31 C 6.462915 9.718684 11.720677 1.162525 9.281003 32 H 3.327820 4.960438 6.080942 10.933116 2.142562 33 H 2.960763 2.729212 4.163565 9.448594 2.159092 34 H 4.056003 3.300536 3.916810 11.104261 2.193421 35 H 2.787452 5.284391 7.157597 9.302836 2.826538 36 H 4.057037 5.498795 6.957199 11.052098 2.764087 37 H 3.253408 6.381016 7.967716 10.130507 3.498705 38 H 3.781092 1.923716 4.052789 9.710351 1.932043 39 H 5.263839 3.546748 4.945111 11.505371 2.707553 40 H 7.578881 6.048412 5.746327 15.052511 4.727223 41 H 7.568768 5.297086 5.826774 13.970393 4.711691 42 H 6.400943 3.226019 2.151955 12.884438 4.001877 43 H 3.357589 7.319391 8.675445 7.741404 5.824776 44 H 7.099253 2.102361 2.149127 11.899105 4.950427 45 H 4.104650 8.274984 9.908337 5.631970 7.117383 46 H 2.446314 5.786317 7.946948 5.651978 4.828367 47 H 5.842013 9.678430 11.461687 3.490787 8.905482 48 H 4.841935 7.678397 9.835722 3.492843 7.228829 11 12 13 14 15 11 C 0.000000 12 C 2.543859 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900959 3.068354 0.000000 15 C 1.504519 2.903623 3.869792 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819927 4.485904 17 C 3.567536 3.637311 1.396232 3.625462 4.913844 18 C 3.671718 4.442992 5.903100 4.274516 2.218466 19 C 4.436045 4.400111 2.450217 4.838569 5.823453 20 C 4.741485 4.802048 2.440923 4.679939 6.166446 21 C 4.894422 2.531226 3.605684 6.109160 5.428913 22 C 3.911197 4.571848 6.186972 4.755163 2.436597 23 C 5.068610 5.084091 2.796205 5.176948 6.524520 24 C 4.936745 5.565953 7.039510 5.325360 3.581655 25 C 5.633669 3.474309 4.212113 6.559078 6.142203 26 C 6.166256 6.698344 8.332596 6.601838 4.727231 27 C 5.216369 5.823863 7.054957 5.366537 4.118810 28 C 7.357301 7.827888 9.436241 7.675464 5.974248 29 C 6.578294 7.091270 8.324555 6.637853 5.503837 30 C 7.539265 8.004359 9.437783 7.695842 6.303773 31 C 8.913467 9.326990 10.736858 9.001236 7.714119 32 H 1.094479 2.814517 2.631261 2.150602 2.107807 33 H 2.798898 1.093101 3.463176 4.146772 2.577586 34 H 2.761539 1.089994 2.830886 4.230411 3.119027 35 H 2.164246 4.180699 3.539709 1.090966 2.741548 36 H 2.170734 4.235520 2.694644 1.093011 3.440541 37 H 2.163234 4.699212 4.009653 1.093044 2.718584 38 H 3.219491 2.408452 2.729440 3.778559 3.744717 39 H 3.756993 3.870884 2.129759 3.637641 4.940334 40 H 5.146739 5.084340 3.426256 5.615305 6.464011 41 H 5.625596 5.710285 3.426300 5.386974 7.024532 42 H 5.083816 2.871087 3.914120 6.384900 5.612502 43 H 4.945661 5.448424 7.188406 5.796424 3.496690 44 H 6.481181 4.457257 5.009813 7.274109 6.979346 45 H 6.352989 6.869336 8.599102 6.911028 4.857619 46 H 4.562619 5.229492 6.210446 4.602978 3.710316 47 H 8.297156 8.727860 10.419681 8.651824 6.871308 48 H 7.041766 7.527598 8.575416 6.965492 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637722 6.811952 0.000000 19 C 1.384555 2.782601 7.996281 0.000000 20 C 2.757869 1.391076 8.146607 2.424464 0.000000 21 C 3.736479 4.287141 6.820634 4.493872 4.968119 22 C 6.653907 7.288717 1.372863 8.006414 8.554771 23 C 2.367640 2.385427 8.642903 1.386591 1.385696 24 C 7.912098 7.791938 1.469604 9.262365 9.160187 25 C 4.871489 4.318860 7.248270 5.537529 5.044204 26 C 9.122886 9.148627 2.509623 10.487847 10.513875 27 C 8.113214 7.573752 2.480287 9.413065 8.944103 28 C 10.318450 10.142679 3.778293 11.675623 11.520582 29 C 9.433822 8.741779 3.759709 10.716426 10.101474 30 C 10.463294 9.965843 4.270439 11.784944 11.338944 31 C 11.808563 11.183253 5.698990 13.115588 12.546386 32 H 2.737034 3.851295 4.306125 3.966269 4.817525 33 H 4.135216 4.487858 3.620928 5.466216 5.743502 34 H 2.891717 4.126246 4.777504 4.168833 5.120370 35 H 4.553623 3.838207 4.086077 5.572351 4.988997 36 H 3.356506 2.997677 5.341060 4.137383 3.839472 37 H 4.534311 4.626660 4.294609 5.495213 5.570968 38 H 4.016368 2.898821 4.923696 5.070985 4.218221 39 H 3.351364 1.084183 6.602963 3.866715 2.148680 40 H 2.152501 3.865968 8.648313 1.083420 3.410579 41 H 3.841889 2.165504 8.915411 3.400080 1.084108 42 H 3.665878 4.780503 7.093562 4.351224 5.340969 43 H 7.572323 8.327951 2.219236 8.914208 9.580809 44 H 5.757942 4.867454 7.953618 6.318812 5.497745 45 H 9.244996 9.539574 2.743362 10.613024 10.879462 46 H 7.351392 6.614998 2.666937 8.605741 7.973224 47 H 11.249310 11.172311 4.654272 12.615543 12.549184 48 H 9.774621 8.825237 4.627522 11.001998 10.151116 21 22 23 24 25 21 C 0.000000 22 C 6.867305 0.000000 23 C 5.036224 8.844034 0.000000 24 C 7.816037 2.537485 9.796365 0.000000 25 C 2.088503 7.657109 5.589254 7.943946 0.000000 26 C 8.862981 3.026006 11.097037 1.402629 9.064672 27 C 7.977529 3.773731 9.755375 1.402182 7.751270 28 C 9.901441 4.408749 12.200886 2.424060 9.890092 29 C 9.114467 4.955439 10.989128 2.424701 8.696876 30 C 10.019889 5.215676 12.157200 2.801043 9.726698 31 C 11.246882 6.620589 13.427238 4.229613 10.803991 32 H 4.930576 4.211796 4.837599 5.685545 6.023353 33 H 3.203501 3.816101 6.126254 4.646899 3.869984 34 H 2.644976 4.592434 5.110264 6.042174 4.134002 35 H 6.390880 4.862528 5.727442 4.886726 6.512249 36 H 6.128970 5.779469 4.315696 6.388870 6.559174 37 H 6.991049 4.636388 5.931118 5.351744 7.578699 38 H 3.677392 5.656766 5.119678 5.614992 3.141406 39 H 4.677441 7.270718 3.372761 7.413569 4.267027 40 H 5.003108 8.507850 2.161972 9.978230 6.284221 41 H 5.755426 9.427346 2.144303 9.832606 5.512400 42 H 1.081213 6.933999 5.131926 8.204450 3.148261 43 H 7.602779 1.080661 9.815381 2.947048 8.461810 44 H 3.134150 8.477161 6.176371 8.508730 1.081417 45 H 9.016573 2.729466 11.340666 2.164276 9.445028 46 H 7.369781 4.037325 8.850025 2.145964 7.037005 47 H 10.756170 5.069345 13.191301 3.407429 10.805124 48 H 9.440237 5.897364 11.142521 3.408303 8.796305 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788048 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805128 6.137532 8.072394 7.516130 8.388236 33 H 5.724690 4.959190 6.826924 6.196922 7.035071 34 H 7.067224 6.504650 8.287767 7.812244 8.621834 35 H 6.224143 4.673033 7.163253 5.859157 7.011363 36 H 7.682978 6.353545 8.740577 7.592832 8.705916 37 H 6.511245 5.540333 7.606966 6.790586 7.733359 38 H 6.937301 5.272638 7.792663 6.348968 7.540669 39 H 8.799845 7.016099 9.685948 8.091650 9.375352 40 H 11.144900 10.237289 12.381607 11.568072 12.580690 41 H 11.211667 9.485848 12.145399 10.565227 11.855828 42 H 9.183039 8.526824 10.301928 9.719728 10.550947 43 H 2.918819 4.319602 4.254081 5.319532 5.296677 44 H 9.628639 8.166166 10.342482 8.990555 10.053441 45 H 1.084976 3.403692 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146710 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788274 0.000000 33 H 8.352581 3.259408 0.000000 34 H 9.983657 2.602151 1.779799 0.000000 35 H 8.252706 3.058808 4.254758 4.738207 0.000000 36 H 9.984362 2.498504 4.713477 4.524666 1.776397 37 H 9.041664 2.475760 4.854596 4.871500 1.774395 38 H 8.708357 4.031755 2.590990 3.460238 3.479939 39 H 10.524027 4.309869 4.524476 4.584991 3.530576 40 H 13.938077 4.492681 6.144220 4.648776 6.444218 41 H 13.000210 5.796699 6.597037 6.121142 5.549568 42 H 11.824232 4.890389 3.588084 2.544640 6.823667 43 H 6.630904 5.145042 4.654745 5.372539 5.919665 44 H 11.033962 6.955118 4.763840 5.186169 7.107927 45 H 4.580171 6.837144 5.914306 7.076155 6.693354 46 H 4.596625 5.569428 4.485359 6.007368 3.808839 47 H 2.673788 8.950455 7.708581 9.122255 8.185019 48 H 2.674431 8.045499 6.697071 8.343784 6.072765 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979767 4.813902 0.000000 39 H 3.150809 4.694768 2.413515 0.000000 40 H 4.942880 6.142403 6.049006 4.950044 0.000000 41 H 4.508291 6.276447 4.768303 2.500101 4.298667 42 H 6.392843 7.164355 4.507449 5.345886 4.639857 43 H 6.815955 5.598567 6.650178 8.331194 9.347655 44 H 7.242545 8.325089 3.665314 4.650126 7.100194 45 H 7.997252 6.729864 7.455329 9.302939 11.181087 46 H 5.517887 4.921056 4.374416 6.001158 9.482339 47 H 9.728457 8.524135 8.818558 10.742209 13.283579 48 H 7.835706 7.199034 6.444905 8.069159 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217793 0.000000 43 H 10.472529 7.597187 0.000000 44 H 5.775713 4.165362 9.284018 0.000000 45 H 11.649136 9.214000 2.256000 10.091535 0.000000 46 H 8.468177 7.982772 4.790298 7.426874 4.295989 47 H 13.195844 11.109362 4.703397 11.264537 2.453586 48 H 10.510229 10.134580 6.341534 8.971543 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481081 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758327 0.0625382 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3341764062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 -0.000001 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2337 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000711 -0.000002516 -0.000001547 2 9 0.000000377 -0.000002038 -0.000000223 3 9 -0.000000462 0.000001254 0.000000293 4 8 -0.000000359 0.000001379 0.000000700 5 7 0.000000010 -0.000000629 0.000002641 6 7 -0.000000470 -0.000000272 -0.000001096 7 7 -0.000000468 0.000000510 0.000003709 8 7 0.000000181 -0.000000920 0.000004919 9 7 -0.000000554 0.000001933 -0.000000629 10 6 -0.000000153 0.000000142 0.000000212 11 6 0.000000295 -0.000000403 -0.000001514 12 6 0.000000276 -0.000001293 0.000001164 13 6 -0.000000066 0.000000331 0.000000472 14 6 -0.000000198 0.000001179 -0.000002283 15 6 0.000000552 -0.000000909 -0.000002121 16 6 0.000000671 -0.000000491 -0.000000223 17 6 -0.000000453 0.000001772 0.000000479 18 6 0.000000504 -0.000001018 -0.000001390 19 6 -0.000000506 -0.000000452 -0.000000312 20 6 -0.000000168 0.000002126 0.000000527 21 6 0.000000152 -0.000001884 0.000003575 22 6 0.000000345 -0.000002622 -0.000001857 23 6 -0.000000008 0.000000914 0.000000723 24 6 0.000000011 -0.000000454 -0.000001424 25 6 0.000000094 0.000000197 0.000004090 26 6 0.000000415 -0.000001119 -0.000001688 27 6 -0.000000106 0.000001014 -0.000000765 28 6 0.000000152 -0.000000405 -0.000002054 29 6 0.000000072 0.000001699 -0.000000580 30 6 -0.000000146 0.000000774 -0.000000806 31 6 -0.000000338 0.000001607 -0.000000868 32 1 0.000000230 -0.000001276 -0.000001692 33 1 0.000000235 -0.000001264 0.000001279 34 1 0.000000403 -0.000002166 0.000000940 35 1 -0.000000302 0.000001742 -0.000002125 36 1 -0.000000232 0.000001314 -0.000002427 37 1 0.000000061 0.000000572 -0.000003587 38 1 -0.000000252 0.000001213 0.000001710 39 1 -0.000000619 0.000002578 0.000000758 40 1 0.000000334 -0.000001233 -0.000000108 41 1 -0.000000620 0.000003133 0.000000920 42 1 0.000000372 -0.000002659 0.000003285 43 1 0.000000721 -0.000003350 -0.000001950 44 1 -0.000000461 0.000001161 0.000005495 45 1 0.000000499 -0.000002329 -0.000001885 46 1 -0.000000386 0.000001624 -0.000000748 47 1 0.000000205 -0.000001198 -0.000001674 48 1 -0.000000552 0.000002732 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000102 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= -6.87D-11 DEPred=-2.22D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.15564603D-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: 0.39061 0.60939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.564728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704297 2.570917 2 9 0 -3.564817 -1.109973 1.739317 3 9 0 -6.999556 -1.094720 -1.432801 4 8 0 -0.861949 0.278054 -1.256859 5 7 0 -2.124825 2.034348 0.723225 6 7 0 1.547881 -1.024381 0.235681 7 7 0 -1.821417 2.733841 -0.390137 8 7 0 -3.503542 3.733398 0.726711 9 7 0 8.642967 0.946378 -1.673433 10 6 0 -1.552119 -0.212998 -0.137305 11 6 0 -0.886022 -1.565482 0.263592 12 6 0 -1.425651 0.802113 1.021563 13 6 0 -3.028448 -0.454670 -0.474032 14 6 0 -0.803088 -2.517115 -0.931032 15 6 0 0.477276 -1.386084 0.874176 16 6 0 -3.962271 -0.887623 0.467564 17 6 0 -3.505743 -0.250992 -1.770246 18 6 0 2.648433 -0.970093 1.060240 19 6 0 -5.297762 -1.109800 0.177570 20 6 0 -4.837591 -0.460828 -2.112649 21 6 0 -3.129627 2.640732 1.372351 22 6 0 2.400713 -1.306958 2.367874 23 6 0 -5.712835 -0.887138 -1.126565 24 6 0 3.943314 -0.567492 0.493734 25 6 0 -2.678040 3.740843 -0.344528 26 6 0 5.121885 -0.592244 1.253816 27 6 0 4.010132 -0.145496 -0.841770 28 6 0 6.330829 -0.203711 0.702310 29 6 0 5.214306 0.244683 -1.404721 30 6 0 6.383944 0.218562 -0.633782 31 6 0 7.629334 0.619740 -1.207257 32 1 0 -1.530005 -2.010457 1.028554 33 1 0 -0.367213 1.031178 1.170251 34 1 0 -1.840313 0.404094 1.947697 35 1 0 -0.145412 -2.104242 -1.697325 36 1 0 -1.793423 -2.677841 -1.364711 37 1 0 -0.405324 -3.484089 -0.612455 38 1 0 -1.056707 1.232895 -1.319149 39 1 0 -2.797725 0.074420 -2.524082 40 1 0 -5.986096 -1.444419 0.944399 41 1 0 -5.196009 -0.299730 -3.123032 42 1 0 -3.543965 2.261836 2.296356 43 1 0 3.083538 -1.339318 3.204852 44 1 0 -2.698141 4.503502 -1.110954 45 1 0 5.101926 -0.923733 2.286720 46 1 0 3.099310 -0.127527 -1.429610 47 1 0 7.236908 -0.227458 1.298217 48 1 0 5.255663 0.571109 -2.438476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064542 3.604549 6.180819 2.932603 0.000000 6 N 2.560083 5.329908 8.709045 3.119502 4.804403 7 N 5.922103 4.727465 6.523661 2.775370 1.349415 8 N 7.145115 4.948472 6.340058 4.780374 2.188069 9 N 9.346512 12.841551 15.776962 9.537485 11.084809 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662124 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906058 14 C 3.915726 4.091205 6.377398 2.814711 5.019897 15 C 1.747558 4.142851 7.830074 3.017315 4.300357 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653370 18 C 2.535651 6.251815 9.965665 4.387437 5.650154 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650504 21 C 5.946311 3.793659 6.066204 4.199686 1.341154 22 C 1.711045 6.001786 10.141757 5.127955 5.860861 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630059 11.123665 5.183636 6.606402 25 C 7.063506 5.353429 6.575904 4.015153 2.087647 26 C 4.700494 8.715649 12.425769 6.547303 7.726275 27 C 4.971126 8.060525 11.066326 4.908041 6.696165 28 C 6.074675 9.991021 13.529663 7.470375 8.746853 29 C 6.288426 9.423007 12.287116 6.078145 7.848177 30 C 6.761767 10.313799 13.471497 7.272876 8.805549 31 C 8.186359 11.703983 14.730739 8.498299 10.043480 32 H 2.768739 2.335918 6.067358 3.302529 4.099693 33 H 3.269609 3.890121 7.435275 2.588982 2.072530 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379223 4.948879 6.933138 2.526414 5.187009 36 H 4.785419 3.902696 5.441942 3.101063 5.164690 37 H 3.825401 4.598875 7.061583 3.844149 5.932442 38 H 5.198061 4.597157 6.383429 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322617 3.852157 40 H 6.933464 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417576 6.092142 4.873801 2.130833 43 H 2.446576 6.811829 11.101191 6.171679 6.683348 44 H 7.998429 6.355020 7.067238 4.609480 3.128838 45 H 4.431603 8.686010 12.661357 7.040529 7.963711 46 H 4.900507 7.444319 10.145077 3.985714 6.049793 47 H 6.774614 10.846689 14.521967 8.507375 9.648234 48 H 7.112147 9.903578 12.408737 6.237569 8.161435 6 7 8 9 10 6 N 0.000000 7 N 5.086064 0.000000 8 N 6.956612 2.253000 0.000000 9 N 7.607158 10.693232 12.691173 0.000000 10 C 3.226060 2.969900 4.486494 10.375144 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577091 2.425098 3.605136 10.424053 1.545775 13 C 4.665946 3.410362 4.382627 11.816236 1.533407 14 C 3.019359 5.376067 7.007816 10.088355 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516725 4.293473 4.650960 12.916635 2.574844 17 C 5.491902 3.694710 4.702145 12.207958 2.546485 18 C 1.376248 5.983500 7.751185 6.861506 4.433051 19 C 6.846423 5.213525 5.193973 14.212600 3.864356 20 C 6.826896 4.719138 5.237670 13.560922 3.841579 21 C 6.050137 2.196917 1.323096 12.277687 3.593240 22 C 2.313746 6.462280 7.934660 7.770162 4.805991 23 C 7.388677 5.366279 5.446556 14.482745 4.329510 24 C 2.452232 6.701653 8.602767 5.392138 5.542893 25 C 6.395500 1.322853 1.352428 11.736279 4.116249 26 C 3.741236 7.872412 9.663696 4.830544 6.827985 27 C 2.827723 6.519318 8.600073 4.831875 5.607090 28 C 4.875227 8.733943 10.593219 3.508965 7.927541 29 C 4.212376 7.531711 9.628863 3.510029 6.899298 30 C 5.068371 8.585682 10.581465 2.591095 7.963280 31 C 6.462915 9.718734 11.720752 1.162525 9.281019 32 H 3.327819 4.960440 6.080940 10.933114 2.142563 33 H 2.960799 2.729208 4.163566 9.448654 2.159093 34 H 4.056033 3.300537 3.916810 11.104315 2.193421 35 H 2.787446 5.284390 7.157585 9.302820 2.826532 36 H 4.057030 5.498807 6.957194 11.052082 2.764092 37 H 3.253383 6.381018 7.967713 10.130463 3.498705 38 H 3.781094 1.923716 4.052785 9.710370 1.932044 39 H 5.263834 3.546748 4.945094 11.505361 2.707553 40 H 7.578886 6.048420 5.746325 15.052522 4.727222 41 H 7.568760 5.297088 5.826756 13.970376 4.711690 42 H 6.400976 3.226019 2.151955 12.884524 4.001870 43 H 3.357589 7.319368 8.675440 7.741403 5.824768 44 H 7.099270 2.102362 2.149127 11.899170 4.950428 45 H 4.104647 8.275027 9.908410 5.631971 7.117398 46 H 2.446319 5.786319 7.946957 5.651978 4.828369 47 H 5.842011 9.678485 11.461775 3.490787 8.905500 48 H 4.841937 7.678422 9.835759 3.492843 7.228838 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819916 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443013 5.903103 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838557 5.823457 20 C 4.741485 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605674 6.109153 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565986 7.039515 5.325347 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166254 6.698388 8.332606 6.601818 4.727230 27 C 5.216369 5.823891 7.054958 5.366529 4.118810 28 C 7.357298 7.827936 9.436251 7.675443 5.974247 29 C 6.578295 7.091304 8.324558 6.637841 5.503837 30 C 7.539264 8.004403 9.437790 7.695825 6.303773 31 C 8.913466 9.327038 10.736866 9.001216 7.714119 32 H 1.094479 2.814514 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761542 1.089995 2.830886 4.230412 3.119039 35 H 2.164246 4.180701 3.539693 1.090966 2.741552 36 H 2.170735 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084341 3.426256 5.615290 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914104 6.384889 5.612512 43 H 4.945662 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352984 6.869383 8.599113 6.911005 4.857617 46 H 4.562622 5.229508 6.210441 4.602980 3.710318 47 H 8.297153 8.727913 10.419694 8.651798 6.871306 48 H 7.041767 7.527628 8.575416 6.965485 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287126 6.820663 4.493863 4.968102 22 C 6.653916 7.288712 1.372863 8.006424 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912108 7.791934 1.469603 9.262373 9.160181 25 C 4.871493 4.318856 7.248284 5.537533 5.044200 26 C 9.122902 9.148627 2.509623 10.487861 10.513873 27 C 8.113219 7.573742 2.480287 9.413067 8.944092 28 C 10.318467 10.142678 3.778293 11.675636 11.520578 29 C 9.433829 8.741770 3.759709 10.716428 10.101462 30 C 10.463306 9.965839 4.270439 11.784952 11.338936 31 C 11.808576 11.183249 5.698989 13.115596 12.546377 32 H 2.737040 3.851303 4.306125 3.966276 4.817534 33 H 4.135217 4.487857 3.620954 5.466217 5.743501 34 H 2.891718 4.126245 4.777532 4.168834 5.120369 35 H 4.553605 3.838186 4.086077 5.572329 4.988973 36 H 3.356488 2.997682 5.341056 4.137363 3.839469 37 H 4.534308 4.626661 4.294591 5.495211 5.570968 38 H 4.016371 2.898825 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152500 3.865968 8.648323 1.083420 3.410580 41 H 3.841888 2.165503 8.915404 3.400079 1.084108 42 H 3.665863 4.780483 7.093598 4.351206 5.340945 43 H 7.572332 8.327945 2.219235 8.914219 9.580806 44 H 5.757949 4.867454 7.953627 6.318820 5.497746 45 H 9.245015 9.539576 2.743361 10.613041 10.879464 46 H 7.351391 6.614984 2.666938 8.605737 7.973208 47 H 11.249330 11.172313 4.654271 12.615559 12.549183 48 H 9.774624 8.825226 4.627522 11.001996 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036211 8.844039 0.000000 24 C 7.816084 2.537485 9.796365 0.000000 25 C 2.088504 7.657099 5.589256 7.943977 0.000000 26 C 8.863049 3.026007 11.097042 1.402629 9.064722 27 C 7.977565 3.773730 9.755369 1.402182 7.751292 28 C 9.901517 4.408749 12.200890 2.424060 9.890152 29 C 9.114515 4.955438 10.989121 2.424701 8.696912 30 C 10.019955 5.215676 12.157198 2.801044 9.726752 31 C 11.246956 6.620589 13.427236 4.229613 10.804052 32 H 4.930573 4.211798 4.837608 5.685544 6.023354 33 H 3.203504 3.816097 6.126254 4.646941 3.869983 34 H 2.644976 4.592445 5.110264 6.042213 4.134003 35 H 6.390870 4.862537 5.727417 4.886719 6.512241 36 H 6.128961 5.779472 4.315683 6.388861 6.559179 37 H 6.991045 4.636390 5.931116 5.351714 7.578699 38 H 3.677387 5.656743 5.119683 5.614993 3.141403 39 H 4.677425 7.270708 3.372761 7.413560 4.267018 40 H 5.003101 8.507863 2.161972 9.978240 6.284227 41 H 5.755408 9.427341 2.144303 9.832595 5.512394 42 H 1.081213 6.934017 5.131903 8.204504 3.148262 43 H 7.602780 1.080661 9.815387 2.947048 8.461792 44 H 3.134150 8.477146 6.176377 8.508756 1.081417 45 H 9.016648 2.729469 11.340675 2.164275 9.445084 46 H 7.369797 4.037323 8.850014 2.145964 7.037008 47 H 10.756257 5.069346 13.191307 3.407429 10.805195 48 H 9.440277 5.897362 11.142510 3.408302 8.796334 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388235 33 H 5.724743 4.959227 6.826982 6.196967 7.035126 34 H 7.067275 6.504682 8.287822 7.812283 8.621883 35 H 6.224130 4.673030 7.163238 5.859150 7.011351 36 H 7.682961 6.353541 8.740559 7.592826 8.705903 37 H 6.511204 5.540310 7.606921 6.790556 7.733320 38 H 6.937311 5.272638 7.792678 6.348975 7.540682 39 H 8.799839 7.016085 9.685941 8.091637 9.375343 40 H 11.144917 10.237293 12.381624 11.568077 12.580701 41 H 11.211660 9.485831 12.145389 10.565209 11.855813 42 H 9.183116 8.526866 10.302012 9.719782 10.551021 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628685 8.166184 10.342537 8.990587 10.053491 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352639 3.259404 0.000000 34 H 9.983709 2.602148 1.779798 0.000000 35 H 8.252692 3.058808 4.254768 4.738209 0.000000 36 H 9.984347 2.498501 4.713484 4.524663 1.776397 37 H 9.041622 2.475764 4.854599 4.871503 1.774394 38 H 8.708374 4.031755 2.590985 3.460236 3.479936 39 H 10.524017 4.309878 4.524475 4.584990 3.530560 40 H 13.938088 4.492685 6.144220 4.648776 6.444195 41 H 13.000194 5.796709 6.597035 6.121140 5.549543 42 H 11.824313 4.890383 3.588089 2.544640 6.823656 43 H 6.630903 5.145045 4.654732 5.372544 5.919676 44 H 11.034021 6.955121 4.763838 5.186170 7.107921 45 H 4.580172 6.837139 5.914360 7.076210 6.693338 46 H 4.596625 5.569430 4.485383 6.007387 3.808845 47 H 2.673788 8.950451 7.708644 9.122315 8.185001 48 H 2.674431 8.045500 6.697112 8.343817 6.072760 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813902 0.000000 39 H 3.150826 4.694772 2.413518 0.000000 40 H 4.942855 6.142399 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392825 7.164349 4.507443 5.345866 4.639840 43 H 6.815959 5.598574 6.650150 8.331182 9.347671 44 H 7.242555 8.325090 3.665314 4.650120 7.100204 45 H 7.997230 6.729817 7.455340 9.302935 11.181107 46 H 5.517894 4.921047 4.374406 6.001139 9.482337 47 H 9.728434 8.524084 8.818576 10.742204 13.283599 48 H 7.835704 7.199010 6.444910 8.069143 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217767 0.000000 43 H 10.472524 7.597201 0.000000 44 H 5.775711 4.165362 9.283994 0.000000 45 H 11.649132 9.214085 2.256007 10.091586 0.000000 46 H 8.468156 7.982792 4.790294 7.426871 4.295988 47 H 13.195836 11.109459 4.703400 11.264603 2.453586 48 H 10.510206 10.134625 6.341531 8.971568 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337222144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000552 -0.000002785 -0.000001870 2 9 0.000000398 -0.000001989 -0.000000401 3 9 -0.000000198 0.000001282 0.000000410 4 8 -0.000000221 0.000001238 0.000000523 5 7 0.000000137 -0.000001019 0.000002789 6 7 0.000000084 -0.000000205 -0.000001254 7 7 -0.000000097 0.000000443 0.000003133 8 7 0.000000211 -0.000001052 0.000004747 9 7 -0.000000253 0.000002110 -0.000000775 10 6 0.000000072 0.000000069 0.000000155 11 6 0.000000175 -0.000000379 -0.000001361 12 6 0.000000214 -0.000001259 0.000001252 13 6 -0.000000000 0.000000411 0.000000336 14 6 -0.000000099 0.000000939 -0.000002426 15 6 0.000000250 -0.000000911 -0.000001518 16 6 0.000000015 -0.000000729 0.000000226 17 6 -0.000000503 0.000001758 0.000000338 18 6 0.000000297 -0.000001053 -0.000001546 19 6 0.000000065 -0.000000371 -0.000000055 20 6 -0.000000475 0.000002050 0.000000660 21 6 -0.000000048 -0.000001264 0.000003565 22 6 0.000000573 -0.000002447 -0.000001863 23 6 -0.000000188 0.000000999 0.000000340 24 6 0.000000148 -0.000000414 -0.000001315 25 6 -0.000000373 0.000000273 0.000004857 26 6 0.000000230 -0.000001185 -0.000001635 27 6 -0.000000143 0.000001000 -0.000000889 28 6 0.000000144 -0.000000522 -0.000001525 29 6 -0.000000206 0.000001645 -0.000000690 30 6 0.000000041 0.000000953 -0.000001151 31 6 -0.000000709 0.000001377 -0.000000646 32 1 0.000000255 -0.000001163 -0.000001719 33 1 0.000000254 -0.000001274 0.000001264 34 1 0.000000363 -0.000002181 0.000000943 35 1 -0.000000281 0.000001791 -0.000002123 36 1 -0.000000216 0.000001376 -0.000002389 37 1 -0.000000018 0.000000632 -0.000003535 38 1 -0.000000365 0.000001400 0.000001654 39 1 -0.000000484 0.000002581 0.000000749 40 1 0.000000269 -0.000001223 -0.000000186 41 1 -0.000000625 0.000003130 0.000000883 42 1 0.000000438 -0.000002617 0.000003262 43 1 0.000000725 -0.000003348 -0.000001979 44 1 -0.000000365 0.000001018 0.000005485 45 1 0.000000518 -0.000002265 -0.000001979 46 1 -0.000000280 0.000001591 -0.000000703 47 1 0.000000269 -0.000001146 -0.000001653 48 1 -0.000000548 0.000002735 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005485 RMS 0.000001492 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 0.000000051 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= 3.64D-12 DEPred=-3.56D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.89875917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63515 0.36485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 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-0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 -0.00000 -0.00000 -3.13705 D102 0.01130 0.00000 -0.00000 -0.00000 -0.00000 0.01130 D103 0.00404 0.00000 -0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D118 -3.14105 -0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.266535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704308 2.570912 2 9 0 -3.564815 -1.109974 1.739316 3 9 0 -6.999559 -1.094713 -1.432798 4 8 0 -0.861949 0.278054 -1.256861 5 7 0 -2.124822 2.034346 0.723227 6 7 0 1.547880 -1.024383 0.235679 7 7 0 -1.821415 2.733840 -0.390134 8 7 0 -3.503538 3.733397 0.726719 9 7 0 8.642966 0.946382 -1.673430 10 6 0 -1.552118 -0.212999 -0.137307 11 6 0 -0.886022 -1.565484 0.263587 12 6 0 -1.425648 0.802110 1.021563 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803089 -2.517115 -0.931038 15 6 0 0.477275 -1.386088 0.874172 16 6 0 -3.962271 -0.887622 0.467564 17 6 0 -3.505744 -0.250989 -1.770246 18 6 0 2.648432 -0.970096 1.060238 19 6 0 -5.297763 -1.109797 0.177571 20 6 0 -4.837593 -0.460823 -2.112648 21 6 0 -3.129622 2.640730 1.372356 22 6 0 2.400712 -1.306966 2.367871 23 6 0 -5.712837 -0.887133 -1.126563 24 6 0 3.943314 -0.567492 0.493734 25 6 0 -2.678038 3.740844 -0.344522 26 6 0 5.121880 -0.592220 1.253824 27 6 0 4.010136 -0.145518 -0.841777 28 6 0 6.330824 -0.203686 0.702318 29 6 0 5.214309 0.244662 -1.404727 30 6 0 6.383943 0.218564 -0.633780 31 6 0 7.629332 0.619744 -1.207255 32 1 0 -1.530006 -2.010460 1.028548 33 1 0 -0.367210 1.031175 1.170250 34 1 0 -1.840310 0.404090 1.947697 35 1 0 -0.145413 -2.104241 -1.697330 36 1 0 -1.793424 -2.677839 -1.364718 37 1 0 -0.405326 -3.484090 -0.612463 38 1 0 -1.056708 1.232895 -1.319149 39 1 0 -2.797726 0.074422 -2.524082 40 1 0 -5.986096 -1.444415 0.944400 41 1 0 -5.196012 -0.299723 -3.123030 42 1 0 -3.543958 2.261834 2.296361 43 1 0 3.083537 -1.339332 3.204849 44 1 0 -2.698140 4.503503 -1.110947 45 1 0 5.101918 -0.923689 2.286734 46 1 0 3.099318 -0.127568 -1.429622 47 1 0 7.236899 -0.227414 1.298231 48 1 0 5.255670 0.571070 -2.438488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742969 4.675468 0.000000 4 O 4.601778 4.267222 6.291716 0.000000 5 N 5.064544 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329907 8.709046 3.119503 4.804401 7 N 5.922106 4.727463 6.523659 2.775370 1.349415 8 N 7.145117 4.948470 6.340057 4.780374 2.188069 9 N 9.346512 12.841548 15.776962 9.537484 11.084804 10 C 3.853962 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092119 6.361971 2.389765 3.834667 12 C 3.662125 2.957579 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915725 4.091206 6.377400 2.814711 5.019897 15 C 1.747558 4.142851 7.830074 3.017316 4.300357 16 C 5.223595 1.350839 3.588785 3.734225 3.461138 17 C 6.249765 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251813 9.965665 4.387437 5.650151 19 C 6.530187 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946312 3.793657 6.066204 4.199686 1.341154 22 C 1.711045 6.001784 10.141757 5.127956 5.860860 23 C 7.489513 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630057 11.123665 5.183636 6.606398 25 C 7.063509 5.353428 6.575902 4.015153 2.087647 26 C 4.700494 8.715644 12.425768 6.547299 7.726259 27 C 4.971126 8.060527 11.066329 4.908046 6.696174 28 C 6.074675 9.991016 13.529662 7.470371 8.746838 29 C 6.288426 9.423008 12.287118 6.078149 7.848185 30 C 6.761767 10.313796 13.471497 7.272876 8.805545 31 C 8.186359 11.703980 14.730739 8.498298 10.043475 32 H 2.768738 2.335918 6.067357 3.302529 4.099693 33 H 3.269612 3.890120 7.435274 2.588981 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948881 6.933141 2.526414 5.187009 36 H 4.785418 3.902698 5.441944 3.101061 5.164690 37 H 3.825399 4.598876 7.061584 3.844149 5.932442 38 H 5.198063 4.597157 6.383428 0.976490 2.440183 39 H 6.457648 4.490856 4.495906 2.322617 3.852158 40 H 6.933463 2.570280 2.607771 5.836894 5.201935 41 H 8.350779 5.192275 2.596473 4.754000 5.447365 42 H 5.850988 3.417575 6.092143 4.873802 2.130833 43 H 2.446576 6.811827 11.101190 6.171682 6.683349 44 H 7.998432 6.355018 7.067235 4.609480 3.128838 45 H 4.431604 8.686002 12.661354 7.040522 7.963686 46 H 4.900507 7.444324 10.145081 3.985726 6.049816 47 H 6.774614 10.846681 14.521964 8.507369 9.648213 48 H 7.112147 9.903581 12.408741 6.237577 8.161451 6 7 8 9 10 6 N 0.000000 7 N 5.086063 0.000000 8 N 6.956610 2.253000 0.000000 9 N 7.607158 10.693228 12.691167 0.000000 10 C 3.226059 2.969900 4.486494 10.375142 0.000000 11 C 2.493482 4.448202 5.928240 10.043064 1.560005 12 C 3.577088 2.425098 3.605136 10.424048 1.545775 13 C 4.665946 3.410361 4.382627 11.816235 1.533408 14 C 3.019360 5.376067 7.007816 10.088355 2.549511 15 C 1.297960 4.884287 6.486737 8.866183 2.552972 16 C 5.516724 4.293471 4.650958 12.916634 2.574844 17 C 5.491903 3.694710 4.702146 12.207958 2.546485 18 C 1.376248 5.983499 7.751182 6.861506 4.433050 19 C 6.846422 5.213523 5.193971 14.212599 3.864356 20 C 6.826896 4.719137 5.237670 13.560922 3.841580 21 C 6.050134 2.196917 1.323096 12.277681 3.593240 22 C 2.313746 6.462281 7.934660 7.770162 4.805991 23 C 7.388677 5.366277 5.446555 14.482745 4.329510 24 C 2.452232 6.701650 8.602763 5.392137 5.542892 25 C 6.395499 1.322853 1.352428 11.736275 4.116249 26 C 3.741237 7.872396 9.663677 4.830544 6.827980 27 C 2.827722 6.519331 8.600085 4.831874 5.607094 28 C 4.875227 8.733929 10.593200 3.508965 7.927536 29 C 4.212375 7.531722 9.628873 3.510028 6.899301 30 C 5.068370 8.585679 10.581460 2.591095 7.963278 31 C 6.462915 9.718731 11.720746 1.162525 9.281017 32 H 3.327819 4.960440 6.080940 10.933113 2.142563 33 H 2.960795 2.729209 4.163566 9.448649 2.159093 34 H 4.056029 3.300537 3.916810 11.104310 2.193421 35 H 2.787447 5.284390 7.157586 9.302821 2.826533 36 H 4.057031 5.498806 6.957194 11.052082 2.764091 37 H 3.253386 6.381018 7.967713 10.130465 3.498705 38 H 3.781094 1.923716 4.052785 9.710369 1.932043 39 H 5.263834 3.546748 4.945096 11.505362 2.707553 40 H 7.578886 6.048418 5.746322 15.052521 4.727222 41 H 7.568761 5.297087 5.826757 13.970377 4.711690 42 H 6.400972 3.226019 2.151955 12.884517 4.001870 43 H 3.357589 7.319371 8.675441 7.741404 5.824769 44 H 7.099268 2.102362 2.149127 11.899167 4.950428 45 H 4.104649 8.275003 9.908379 5.631970 7.117390 46 H 2.446316 5.786347 7.946985 5.651977 4.828378 47 H 5.842012 9.678464 11.461747 3.490787 8.905493 48 H 4.841935 7.678442 9.835780 3.492842 7.228843 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819917 4.485908 17 C 3.567537 3.637309 1.396233 3.625458 4.913842 18 C 3.671718 4.443011 5.903103 4.274511 2.218466 19 C 4.436046 4.400111 2.450218 4.838559 5.823457 20 C 4.741485 4.802046 2.440923 4.679932 6.166445 21 C 4.894420 2.531227 3.605674 6.109153 5.428919 22 C 3.911198 4.571847 6.186971 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176938 6.524522 24 C 4.936744 5.565983 7.039514 5.325349 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698375 8.332602 6.601825 4.727231 27 C 5.216368 5.823897 7.054961 5.366523 4.118810 28 C 7.357299 7.827924 9.436248 7.675449 5.974248 29 C 6.578294 7.091309 8.324561 6.637837 5.503836 30 C 7.539264 8.004399 9.437790 7.695826 6.303773 31 C 8.913465 9.327034 10.736865 9.001217 7.714118 32 H 1.094479 2.814515 2.631267 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146777 2.577591 34 H 2.761542 1.089995 2.830886 4.230411 3.119038 35 H 2.164246 4.180700 3.539694 1.090966 2.741552 36 H 2.170734 4.235521 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778562 3.744708 39 H 3.756995 3.870882 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083813 2.871087 3.914105 6.384890 5.612511 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457258 5.009814 7.274109 6.979344 45 H 6.352987 6.869363 8.599108 6.911018 4.857619 46 H 4.562620 5.229524 6.210448 4.602967 3.710316 47 H 8.297154 8.727897 10.419689 8.651808 6.871307 48 H 7.041765 7.527638 8.575420 6.965476 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811949 0.000000 19 C 1.384556 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287127 6.820660 4.493862 4.968103 22 C 6.653914 7.288713 1.372863 8.006423 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912107 7.791934 1.469603 9.262372 9.160182 25 C 4.871491 4.318856 7.248282 5.537531 5.044199 26 C 9.122898 9.148625 2.509623 10.487857 10.513872 27 C 8.113221 7.573746 2.480287 9.413069 8.944095 28 C 10.318463 10.142676 3.778293 11.675633 11.520577 29 C 9.433831 8.741774 3.759709 10.716430 10.101466 30 C 10.463305 9.965839 4.270439 11.784951 11.338937 31 C 11.808575 11.183250 5.698989 13.115595 12.546378 32 H 2.737039 3.851302 4.306125 3.966276 4.817533 33 H 4.135216 4.487857 3.620951 5.466216 5.743501 34 H 2.891718 4.126245 4.777529 4.168834 5.120369 35 H 4.553607 3.838188 4.086078 5.572332 4.988975 36 H 3.356491 2.997681 5.341057 4.137366 3.839469 37 H 4.534309 4.626661 4.294594 5.495212 5.570968 38 H 4.016371 2.898824 4.923689 5.070988 4.218225 39 H 3.351364 1.084183 6.602955 3.866716 2.148680 40 H 2.152500 3.865968 8.648322 1.083420 3.410580 41 H 3.841888 2.165503 8.915405 3.400079 1.084108 42 H 3.665863 4.780484 7.093594 4.351206 5.340946 43 H 7.572330 8.327946 2.219235 8.914218 9.580807 44 H 5.757947 4.867453 7.953626 6.318818 5.497745 45 H 9.245009 9.539573 2.743362 10.613037 10.879461 46 H 7.351397 6.614991 2.666938 8.605742 7.973214 47 H 11.249324 11.172309 4.654271 12.615554 12.549181 48 H 9.774628 8.825231 4.627522 11.002000 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036210 8.844038 0.000000 24 C 7.816079 2.537485 9.796365 0.000000 25 C 2.088504 7.657099 5.589254 7.943974 0.000000 26 C 8.863030 3.026007 11.097040 1.402629 9.064705 27 C 7.977575 3.773731 9.755372 1.402182 7.751306 28 C 9.901499 4.408749 12.200888 2.424060 9.890135 29 C 9.114523 4.955439 10.989124 2.424701 8.696923 30 C 10.019950 5.215677 12.157199 2.801044 9.726748 31 C 11.246950 6.620589 13.427236 4.229613 10.804048 32 H 4.930573 4.211797 4.837607 5.685544 6.023354 33 H 3.203504 3.816096 6.126253 4.646937 3.869983 34 H 2.644977 4.592443 5.110264 6.042208 4.134002 35 H 6.390871 4.862536 5.727419 4.886721 6.512242 36 H 6.128962 5.779472 4.315685 6.388863 6.559179 37 H 6.991045 4.636390 5.931117 5.351718 7.578699 38 H 3.677387 5.656745 5.119682 5.614993 3.141404 39 H 4.677427 7.270709 3.372761 7.413561 4.267019 40 H 5.003099 8.507862 2.161972 9.978239 6.284224 41 H 5.755409 9.427341 2.144303 9.832596 5.512393 42 H 1.081213 6.934014 5.131904 8.204498 3.148262 43 H 7.602781 1.080661 9.815386 2.947049 8.461794 44 H 3.134150 8.477147 6.176375 8.508754 1.081417 45 H 9.016619 2.729468 11.340672 2.164275 9.445056 46 H 7.369820 4.037324 8.850019 2.145964 7.037037 47 H 10.756231 5.069345 13.191304 3.407429 10.805169 48 H 9.440294 5.897363 11.142515 3.408302 8.796356 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805126 6.137532 8.072392 7.516129 8.388235 33 H 5.724727 4.959235 6.826968 6.196972 7.035121 34 H 7.067261 6.504686 8.287810 7.812286 8.621878 35 H 6.224137 4.673024 7.163244 5.859145 7.011351 36 H 7.682968 6.353536 8.740565 7.592822 8.705903 37 H 6.511217 5.540302 7.606932 6.790550 7.733323 38 H 6.937303 5.272647 7.792671 6.348983 7.540682 39 H 8.799838 7.016089 9.685940 8.091641 9.375344 40 H 11.144914 10.237295 12.381620 11.568079 12.580700 41 H 11.211659 9.485834 12.145388 10.565212 11.855815 42 H 9.183096 8.526874 10.301994 9.719788 10.551015 43 H 2.918821 4.319601 4.254083 5.319531 5.296677 44 H 9.628668 8.166199 10.342521 8.990600 10.053488 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352634 3.259405 0.000000 34 H 9.983704 2.602149 1.779799 0.000000 35 H 8.252692 3.058808 4.254766 4.738209 0.000000 36 H 9.984347 2.498501 4.713484 4.524663 1.776397 37 H 9.041624 2.475764 4.854599 4.871503 1.774394 38 H 8.708373 4.031755 2.590985 3.460236 3.479936 39 H 10.524018 4.309877 4.524475 4.584990 3.530561 40 H 13.938086 4.492685 6.144220 4.648776 6.444198 41 H 13.000195 5.796708 6.597035 6.121140 5.549546 42 H 11.824306 4.890383 3.588089 2.544640 6.823656 43 H 6.630904 5.145044 4.654734 5.372543 5.919676 44 H 11.034017 6.955120 4.763839 5.186170 7.107921 45 H 4.580171 6.837142 5.914337 7.076190 6.693351 46 H 4.596624 5.569428 4.485402 6.007401 3.808829 47 H 2.673788 8.950453 7.708624 9.122298 8.185010 48 H 2.674430 8.045498 6.697123 8.343826 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813901 0.000000 39 H 3.150824 4.694771 2.413518 0.000000 40 H 4.942859 6.142400 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392826 7.164349 4.507443 5.345868 4.639840 43 H 6.815959 5.598573 6.650153 8.331183 9.347669 44 H 7.242554 8.325090 3.665314 4.650121 7.100200 45 H 7.997242 6.729839 7.455327 9.302932 11.181102 46 H 5.517882 4.921028 4.374427 6.001147 9.482342 47 H 9.728443 8.524101 8.818565 10.742201 13.283594 48 H 7.835695 7.198997 6.444924 8.069149 11.911482 41 42 43 44 45 41 H 0.000000 42 H 6.217769 0.000000 43 H 10.472524 7.597199 0.000000 44 H 5.775711 4.165362 9.283997 0.000000 45 H 11.649130 9.214055 2.256004 10.091558 0.000000 46 H 8.468162 7.982813 4.790297 7.426903 4.295989 47 H 13.195835 11.109433 4.703399 11.264578 2.453585 48 H 10.510211 10.134640 6.341533 8.971593 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625379 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337850769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3584 799. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000627 -0.000002722 -0.000001878 2 9 0.000000389 -0.000002006 -0.000000336 3 9 -0.000000305 0.000001257 0.000000384 4 8 -0.000000289 0.000001321 0.000000597 5 7 0.000000062 -0.000000800 0.000002689 6 7 0.000000048 -0.000000226 -0.000001364 7 7 -0.000000216 0.000000248 0.000003548 8 7 -0.000000083 -0.000000855 0.000004869 9 7 -0.000000399 0.000002051 -0.000000709 10 6 -0.000000087 0.000000072 0.000000207 11 6 0.000000085 -0.000000340 -0.000001401 12 6 0.000000174 -0.000001103 0.000001259 13 6 -0.000000140 0.000000364 0.000000190 14 6 -0.000000119 0.000000940 -0.000002420 15 6 0.000000242 -0.000000956 -0.000001495 16 6 0.000000220 -0.000000620 -0.000000113 17 6 -0.000000311 0.000001738 0.000000665 18 6 0.000000238 -0.000001090 -0.000001450 19 6 0.000000062 -0.000000405 0.000000041 20 6 -0.000000385 0.000002082 0.000000613 21 6 0.000000339 -0.000001749 0.000003546 22 6 0.000000521 -0.000002474 -0.000001764 23 6 -0.000000187 0.000000987 0.000000361 24 6 0.000000103 -0.000000408 -0.000001342 25 6 -0.000000114 0.000000261 0.000004534 26 6 0.000000391 -0.000001186 -0.000001554 27 6 -0.000000179 0.000001045 -0.000001009 28 6 0.000000170 -0.000000539 -0.000001525 29 6 -0.000000242 0.000001654 -0.000000716 30 6 -0.000000115 0.000000871 -0.000001014 31 6 -0.000000297 0.000001521 -0.000000840 32 1 0.000000307 -0.000001163 -0.000001741 33 1 0.000000193 -0.000001286 0.000001276 34 1 0.000000413 -0.000002156 0.000000902 35 1 -0.000000283 0.000001782 -0.000002126 36 1 -0.000000177 0.000001375 -0.000002376 37 1 -0.000000004 0.000000613 -0.000003544 38 1 -0.000000298 0.000001335 0.000001596 39 1 -0.000000555 0.000002571 0.000000775 40 1 0.000000244 -0.000001240 -0.000000181 41 1 -0.000000658 0.000003133 0.000000859 42 1 0.000000402 -0.000002576 0.000003231 43 1 0.000000721 -0.000003331 -0.000001993 44 1 -0.000000398 0.000001110 0.000005452 45 1 0.000000499 -0.000002300 -0.000001957 46 1 -0.000000312 0.000001616 -0.000000685 47 1 0.000000260 -0.000001177 -0.000001665 48 1 -0.000000555 0.000002762 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005452 RMS 0.000001491 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 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= -1.18D-11 DEPred=-8.27D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.25259913D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 -0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39528 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -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 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.894448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704268 2.570926 2 9 0 -3.564823 -1.109983 1.739311 3 9 0 -6.999548 -1.094732 -1.432823 4 8 0 -0.861946 0.278066 -1.256847 5 7 0 -2.124839 2.034349 0.723235 6 7 0 1.547884 -1.024378 0.235684 7 7 0 -1.821426 2.733848 -0.390122 8 7 0 -3.503566 3.733392 0.726717 9 7 0 8.642975 0.946343 -1.673451 10 6 0 -1.552120 -0.212992 -0.137298 11 6 0 -0.886019 -1.565475 0.263598 12 6 0 -1.425661 0.802116 1.021574 13 6 0 -3.028446 -0.454669 -0.474032 14 6 0 -0.803083 -2.517106 -0.931027 15 6 0 0.477278 -1.386073 0.874181 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505736 -0.250987 -1.770248 18 6 0 2.648437 -0.970083 1.060242 19 6 0 -5.297761 -1.109811 0.177556 20 6 0 -4.837582 -0.460827 -2.112658 21 6 0 -3.129650 2.640725 1.372355 22 6 0 2.400715 -1.306934 2.367880 23 6 0 -5.712829 -0.887146 -1.126580 24 6 0 3.943319 -0.567491 0.493732 25 6 0 -2.678056 3.740846 -0.344516 26 6 0 5.121891 -0.592248 1.253811 27 6 0 4.010136 -0.145500 -0.841773 28 6 0 6.330836 -0.203723 0.702301 29 6 0 5.214310 0.244671 -1.404728 30 6 0 6.383950 0.218545 -0.633792 31 6 0 7.629341 0.619714 -1.207272 32 1 0 -1.530001 -2.010453 1.028559 33 1 0 -0.367225 1.031186 1.170268 34 1 0 -1.840327 0.404094 1.947705 35 1 0 -0.145412 -2.104228 -1.697322 36 1 0 -1.793418 -2.677838 -1.364703 37 1 0 -0.405311 -3.484077 -0.612452 38 1 0 -1.056707 1.232907 -1.319134 39 1 0 -2.797716 0.074431 -2.524079 40 1 0 -5.986096 -1.444436 0.944381 41 1 0 -5.195996 -0.299727 -3.123041 42 1 0 -3.543993 2.261823 2.296355 43 1 0 3.083540 -1.339286 3.204858 44 1 0 -2.698154 4.503507 -1.110940 45 1 0 5.101933 -0.923734 2.286716 46 1 0 3.099313 -0.127528 -1.429611 47 1 0 7.236916 -0.227475 1.298206 48 1 0 5.255667 0.571093 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064530 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329915 8.709044 3.119502 4.804416 7 N 5.922089 4.727468 6.523664 2.775370 1.349415 8 N 7.145105 4.948473 6.340053 4.780372 2.188069 9 N 9.346512 12.841563 15.776958 9.537488 11.084840 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662113 2.957581 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091199 6.377392 2.814713 5.019897 15 C 1.747558 4.142856 7.830075 3.017310 4.300359 16 C 5.223599 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965666 4.387433 5.650164 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946302 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127946 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630069 11.123665 5.183634 6.606420 25 C 7.063493 5.353432 6.575904 4.015152 2.087647 26 C 4.700494 8.715662 12.425770 6.547302 7.726294 27 C 4.971126 8.060535 11.066323 4.908042 6.696186 28 C 6.074675 9.991034 13.529663 7.470375 8.746877 29 C 6.288426 9.423017 12.287112 6.078148 7.848203 30 C 6.761767 10.313811 13.471494 7.272878 8.805576 31 C 8.186359 11.703995 14.730735 8.498302 10.043509 32 H 2.768741 2.335918 6.067363 3.302529 4.099692 33 H 3.269593 3.890122 7.435275 2.588981 2.072530 34 H 3.396700 2.304288 6.347598 3.352949 2.058642 35 H 4.379231 4.948873 6.933124 2.526413 5.187008 36 H 4.785423 3.902685 5.441934 3.101071 5.164691 37 H 3.825411 4.598873 7.061582 3.844149 5.932442 38 H 5.198047 4.597159 6.383430 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933470 2.570280 2.607772 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850983 3.417574 6.092133 4.873799 2.130833 43 H 2.446576 6.811838 11.101196 6.171669 6.683344 44 H 7.998415 6.355023 7.067240 4.609480 3.128838 45 H 4.431604 8.686023 12.661360 7.040526 7.963728 46 H 4.900507 7.444326 10.145072 3.985715 6.049812 47 H 6.774614 10.846702 14.521968 8.507375 9.648259 48 H 7.112147 9.903587 12.408731 6.237573 8.161462 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607158 10.693259 12.691213 0.000000 10 C 3.226064 2.969901 4.486492 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577104 2.425098 3.605136 10.424078 1.545775 13 C 4.665948 3.410363 4.382624 11.816240 1.533407 14 C 3.019354 5.376069 7.007814 10.088344 2.549510 15 C 1.297959 4.884286 6.486739 8.866182 2.552972 16 C 5.516728 4.293475 4.650958 12.916642 2.574844 17 C 5.491901 3.694711 4.702139 12.207955 2.546485 18 C 1.376248 5.983505 7.751197 6.861505 4.433053 19 C 6.846425 5.213528 5.193970 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560916 3.841579 21 C 6.050151 2.196917 1.323096 12.277726 3.593238 22 C 2.313746 6.462273 7.934661 7.770162 4.805989 23 C 7.388677 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701665 8.602788 5.392137 5.542897 25 C 6.395510 1.322852 1.352428 11.736313 4.116249 26 C 3.741236 7.872425 9.663721 4.830544 6.827990 27 C 2.827724 6.519336 8.600097 4.831874 5.607096 28 C 4.875227 8.733962 10.593249 3.508965 7.927547 29 C 4.212376 7.531734 9.628894 3.510028 6.899305 30 C 5.068370 8.585705 10.581499 2.591095 7.963287 31 C 6.462915 9.718760 11.720790 1.162525 9.281027 32 H 3.327818 4.960441 6.080939 10.933112 2.142563 33 H 2.960816 2.729207 4.163567 9.448684 2.159093 34 H 4.056048 3.300537 3.916810 11.104342 2.193421 35 H 2.787443 5.284389 7.157581 9.302812 2.826530 36 H 4.057027 5.498812 6.957191 11.052073 2.764094 37 H 3.253372 6.381019 7.967711 10.130441 3.498706 38 H 3.781096 1.923716 4.052783 9.710380 1.932044 39 H 5.263830 3.546747 4.945088 11.505356 2.707553 40 H 7.578889 6.048423 5.746324 15.052528 4.727222 41 H 7.568756 5.297088 5.826749 13.970366 4.711690 42 H 6.400992 3.226019 2.151955 12.884566 4.001867 43 H 3.357589 7.319357 8.675437 7.741403 5.824765 44 H 7.099278 2.102362 2.149127 11.899203 4.950428 45 H 4.104646 8.275038 9.908432 5.631970 7.117402 46 H 2.446319 5.786336 7.946978 5.651977 4.828375 47 H 5.842011 9.678504 11.461807 3.490787 8.905505 48 H 4.841937 7.678447 9.835791 3.492842 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913840 18 C 3.671717 4.443024 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440922 4.679927 6.166444 21 C 4.894419 2.531227 3.605670 6.109150 5.428924 22 C 3.911198 4.571848 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566003 7.039517 5.325341 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698405 8.332609 6.601811 4.727230 27 C 5.216369 5.823910 7.054960 5.366522 4.118810 28 C 7.357298 7.827956 9.436255 7.675435 5.974247 29 C 6.578294 7.091326 8.324560 6.637833 5.503837 30 C 7.539263 8.004425 9.437794 7.695816 6.303773 31 C 8.913465 9.327062 10.736869 9.001206 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830886 4.230411 3.119045 35 H 2.164246 4.180702 3.539685 1.090966 2.741554 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778564 3.744702 39 H 3.756996 3.870880 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426255 5.615283 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914098 6.384885 5.612517 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352984 6.869398 8.599117 6.910999 4.857616 46 H 4.562622 5.229526 6.210442 4.602973 3.710318 47 H 8.297152 8.727934 10.419698 8.651790 6.871306 48 H 7.041767 7.527650 8.575418 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820677 4.493859 4.968096 22 C 6.653920 7.288710 1.372863 8.006429 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262377 9.160178 25 C 4.871494 4.318854 7.248290 5.537534 5.044198 26 C 9.122909 9.148625 2.509623 10.487867 10.513871 27 C 8.113223 7.573739 2.480287 9.413069 8.944087 28 C 10.318474 10.142677 3.778293 11.675642 11.520575 29 C 9.433834 8.741767 3.759709 10.716431 10.101457 30 C 10.463313 9.965836 4.270439 11.784956 11.338932 31 C 11.808583 11.183246 5.698989 13.115600 12.546372 32 H 2.737042 3.851308 4.306125 3.966280 4.817538 33 H 4.135217 4.487856 3.620967 5.466217 5.743500 34 H 2.891719 4.126244 4.777547 4.168835 5.120368 35 H 4.553596 3.838176 4.086078 5.572318 4.988961 36 H 3.356479 2.997683 5.341054 4.137353 3.839467 37 H 4.534307 4.626662 4.294583 5.495209 5.570968 38 H 4.016372 2.898826 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602949 3.866716 2.148679 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665857 4.780475 7.093616 4.351199 5.340936 43 H 7.572336 8.327943 2.219235 8.914225 9.580806 44 H 5.757951 4.867453 7.953632 6.318823 5.497746 45 H 9.245023 9.539576 2.743361 10.613049 10.879463 46 H 7.351394 6.614979 2.666938 8.605737 7.973201 47 H 11.249338 11.172311 4.654271 12.615566 12.549181 48 H 9.774628 8.825222 4.627522 11.001997 10.151093 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816106 2.537485 9.796365 0.000000 25 C 2.088504 7.657094 5.589255 7.943992 0.000000 26 C 8.863075 3.026008 11.097044 1.402629 9.064740 27 C 7.977590 3.773730 9.755367 1.402182 7.751312 28 C 9.901548 4.408750 12.200890 2.424060 9.890176 29 C 9.114546 4.955438 10.989119 2.424701 8.696938 30 C 10.019989 5.215676 12.157197 2.801044 9.726779 31 C 11.246992 6.620589 13.427234 4.229613 10.804084 32 H 4.930571 4.211799 4.837612 5.685543 6.023354 33 H 3.203505 3.816094 6.126254 4.646962 3.869982 34 H 2.644977 4.592451 5.110264 6.042232 4.134003 35 H 6.390866 4.862541 5.727404 4.886716 6.512239 36 H 6.128957 5.779473 4.315676 6.388857 6.559182 37 H 6.991044 4.636391 5.931115 5.351701 7.578698 38 H 3.677385 5.656733 5.119684 5.614995 3.141403 39 H 4.677419 7.270703 3.372761 7.413554 4.267014 40 H 5.003098 8.507871 2.161973 9.978246 6.284229 41 H 5.755400 9.427338 2.144303 9.832589 5.512391 42 H 1.081213 6.934025 5.131894 8.204529 3.148262 43 H 7.602781 1.080661 9.815390 2.947048 8.461783 44 H 3.134150 8.477139 6.176378 8.508769 1.081417 45 H 9.016672 2.729470 11.340678 2.164275 9.445099 46 H 7.369818 4.037323 8.850010 2.145964 7.037026 47 H 10.756289 5.069346 13.191309 3.407429 10.805219 48 H 9.440308 5.897362 11.142506 3.408302 8.796362 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516129 8.388234 33 H 5.724763 4.959252 6.827006 6.196995 7.035154 34 H 7.067295 6.504702 8.287845 7.812306 8.621908 35 H 6.224127 4.673024 7.163232 5.859143 7.011344 36 H 7.682955 6.353537 8.740552 7.592820 8.705896 37 H 6.511189 5.540294 7.606903 6.790538 7.733301 38 H 6.937313 5.272643 7.792682 6.348983 7.540690 39 H 8.799835 7.016079 9.685936 8.091631 9.375337 40 H 11.144925 10.237296 12.381631 11.568081 12.580707 41 H 11.211655 9.485822 12.145383 10.565200 11.855805 42 H 9.183146 8.526893 10.302047 9.719815 10.551057 43 H 2.918823 4.319599 4.254084 5.319529 5.296676 44 H 9.628701 8.166203 10.342559 8.990611 10.053517 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259401 0.000000 34 H 9.983735 2.602146 1.779798 0.000000 35 H 8.252684 3.058808 4.254773 4.738210 0.000000 36 H 9.984338 2.498499 4.713488 4.524660 1.776397 37 H 9.041601 2.475766 4.854601 4.871504 1.774394 38 H 8.708383 4.031755 2.590984 3.460235 3.479936 39 H 10.524012 4.309882 4.524474 4.584989 3.530552 40 H 13.938093 4.492688 6.144220 4.648777 6.444184 41 H 13.000185 5.796714 6.597034 6.121139 5.549531 42 H 11.824352 4.890380 3.588091 2.544640 6.823651 43 H 6.630903 5.145046 4.654726 5.372548 5.919682 44 H 11.034051 6.955122 4.763838 5.186171 7.107918 45 H 4.580171 6.837138 5.914377 7.076229 6.693336 46 H 4.596624 5.569430 4.485407 6.007406 3.808839 47 H 2.673788 8.950450 7.708668 9.122339 8.184996 48 H 2.674430 8.045499 6.697141 8.343840 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813902 0.000000 39 H 3.150833 4.694773 2.413518 0.000000 40 H 4.942843 6.142396 6.049012 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500099 4.298667 42 H 6.392817 7.164347 4.507441 5.345858 4.639834 43 H 6.815961 5.598578 6.650137 8.331176 9.347679 44 H 7.242559 8.325090 3.665314 4.650118 7.100207 45 H 7.997224 6.729804 7.455340 9.302931 11.181117 46 H 5.517890 4.921033 4.374413 6.001133 9.482338 47 H 9.728427 8.524066 8.818580 10.742199 13.283608 48 H 7.835697 7.198991 6.444921 8.069137 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775710 4.165363 9.283983 0.000000 45 H 11.649128 9.214114 2.256009 10.091599 0.000000 46 H 8.468147 7.982815 4.790294 7.426888 4.295988 47 H 13.195831 11.109496 4.703401 11.264626 2.453586 48 H 10.510195 10.134658 6.341530 8.971596 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334496249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1311 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2327 1773. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000528 -0.000002855 -0.000001998 2 9 0.000000415 -0.000001983 -0.000000407 3 9 -0.000000172 0.000001277 0.000000445 4 8 -0.000000221 0.000001242 0.000000494 5 7 0.000000111 -0.000000949 0.000002707 6 7 0.000000277 -0.000000227 -0.000001378 7 7 -0.000000047 0.000000305 0.000003229 8 7 -0.000000034 -0.000000926 0.000004777 9 7 -0.000000342 0.000002093 -0.000000740 10 6 0.000000070 0.000000055 0.000000180 11 6 0.000000057 -0.000000322 -0.000001320 12 6 0.000000156 -0.000001122 0.000001302 13 6 -0.000000076 0.000000417 0.000000130 14 6 -0.000000064 0.000000850 -0.000002489 15 6 0.000000182 -0.000000900 -0.000001274 16 6 -0.000000069 -0.000000737 0.000000174 17 6 -0.000000374 0.000001739 0.000000533 18 6 0.000000113 -0.000001068 -0.000001596 19 6 0.000000288 -0.000000377 0.000000172 20 6 -0.000000499 0.000002050 0.000000660 21 6 0.000000181 -0.000001454 0.000003589 22 6 0.000000640 -0.000002401 -0.000001787 23 6 -0.000000305 0.000001024 0.000000143 24 6 0.000000206 -0.000000401 -0.000001289 25 6 -0.000000296 0.000000241 0.000004886 26 6 0.000000210 -0.000001213 -0.000001595 27 6 -0.000000210 0.000001008 -0.000000959 28 6 0.000000124 -0.000000635 -0.000001153 29 6 -0.000000496 0.000001633 -0.000000824 30 6 -0.000000168 0.000000909 -0.000001098 31 6 -0.000000148 0.000001529 -0.000000887 32 1 0.000000291 -0.000001130 -0.000001738 33 1 0.000000208 -0.000001299 0.000001263 34 1 0.000000390 -0.000002169 0.000000896 35 1 -0.000000280 0.000001802 -0.000002113 36 1 -0.000000189 0.000001396 -0.000002374 37 1 -0.000000041 0.000000642 -0.000003517 38 1 -0.000000363 0.000001398 0.000001630 39 1 -0.000000493 0.000002573 0.000000765 40 1 0.000000212 -0.000001235 -0.000000213 41 1 -0.000000656 0.000003131 0.000000854 42 1 0.000000419 -0.000002565 0.000003246 43 1 0.000000733 -0.000003337 -0.000001989 44 1 -0.000000358 0.000001024 0.000005462 45 1 0.000000518 -0.000002253 -0.000002007 46 1 -0.000000247 0.000001586 -0.000000672 47 1 0.000000331 -0.000001129 -0.000001664 48 1 -0.000000513 0.000002761 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000050 Search for a local minimum. Step number 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= 8.87D-11 DEPred=-3.89D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.50128306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -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 0.000291 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.286620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748873 -1.704353 2.570896 2 9 0 -3.564809 -1.109967 1.739319 3 9 0 -6.999568 -1.094691 -1.432777 4 8 0 -0.861951 0.278045 -1.256874 5 7 0 -2.124805 2.034342 0.723225 6 7 0 1.547877 -1.024387 0.235673 7 7 0 -1.821407 2.733834 -0.390140 8 7 0 -3.503512 3.733402 0.726730 9 7 0 8.642957 0.946418 -1.673412 10 6 0 -1.552117 -0.213005 -0.137316 11 6 0 -0.886026 -1.565493 0.263576 12 6 0 -1.425635 0.802103 1.021554 13 6 0 -3.028450 -0.454668 -0.474034 14 6 0 -0.803096 -2.517123 -0.931051 15 6 0 0.477273 -1.386105 0.874162 16 6 0 -3.962270 -0.887614 0.467568 17 6 0 -3.505751 -0.250988 -1.770245 18 6 0 2.648428 -0.970110 1.060233 19 6 0 -5.297764 -1.109782 0.177583 20 6 0 -4.837603 -0.460814 -2.112640 21 6 0 -3.129594 2.640734 1.372365 22 6 0 2.400710 -1.307002 2.367861 23 6 0 -5.712844 -0.887118 -1.126551 24 6 0 3.943309 -0.567493 0.493735 25 6 0 -2.678023 3.740842 -0.344519 26 6 0 5.121866 -0.592174 1.253841 27 6 0 4.010139 -0.145555 -0.841787 28 6 0 6.330809 -0.203630 0.702340 29 6 0 5.214312 0.244633 -1.404733 30 6 0 6.383936 0.218581 -0.633771 31 6 0 7.629325 0.619771 -1.207240 32 1 0 -1.530012 -2.010467 1.028536 33 1 0 -0.367195 1.031162 1.170235 34 1 0 -1.840294 0.404084 1.947690 35 1 0 -0.145411 -2.104254 -1.697338 36 1 0 -1.793431 -2.677835 -1.364736 37 1 0 -0.405346 -3.484102 -0.612475 38 1 0 -1.056710 1.232886 -1.319163 39 1 0 -2.797735 0.074419 -2.524085 40 1 0 -5.986096 -1.444396 0.944415 41 1 0 -5.196026 -0.299715 -3.123021 42 1 0 -3.543922 2.261841 2.296375 43 1 0 3.083536 -1.339384 3.204837 44 1 0 -2.698128 4.503501 -1.110946 45 1 0 5.101897 -0.923608 2.286762 46 1 0 3.099328 -0.127640 -1.429644 47 1 0 7.236876 -0.227321 1.298266 48 1 0 5.255679 0.571012 -2.438503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433133 0.000000 3 F 8.742965 4.675468 0.000000 4 O 4.601790 4.267222 6.291716 0.000000 5 N 5.064559 3.604544 6.180818 2.932605 0.000000 6 N 2.560083 5.329899 8.709046 3.119502 4.804386 7 N 5.922126 4.727457 6.523653 2.775370 1.349415 8 N 7.145132 4.948466 6.340060 4.780378 2.188069 9 N 9.346512 12.841534 15.776965 9.537479 11.084771 10 C 3.853970 2.894344 5.668361 1.403876 2.473676 11 C 2.831236 3.092119 6.361971 2.389766 3.834667 12 C 3.662140 2.957577 6.378895 2.404914 1.447844 13 C 5.010138 2.369816 4.135045 2.417317 2.906059 14 C 3.915716 4.091212 6.377406 2.814709 5.019898 15 C 1.747557 4.142846 7.830073 3.017321 4.300355 16 C 5.223593 1.350839 3.588784 3.734226 3.461137 17 C 6.249768 3.613637 3.610052 2.744650 3.653373 18 C 2.535651 6.251803 9.965664 4.387441 5.650139 19 C 6.530182 2.332842 2.342995 4.864172 4.500101 20 C 7.395310 4.108405 2.353318 4.133287 4.650506 21 C 5.946324 3.793656 6.066211 4.199690 1.341154 22 C 1.711045 6.001775 10.141753 5.127966 5.860862 23 C 7.489511 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630045 11.123666 5.183636 6.606377 25 C 7.063527 5.353421 6.575898 4.015155 2.087647 26 C 4.700494 8.715625 12.425764 6.547292 7.726214 27 C 4.971127 8.060523 11.066336 4.908054 6.696175 28 C 6.074675 9.990997 13.529659 7.470363 8.746792 29 C 6.288427 9.423002 12.287125 6.078153 7.848178 30 C 6.761768 10.313784 13.471499 7.272873 8.805516 31 C 8.186359 11.703967 14.730742 8.498294 10.043444 32 H 2.768735 2.335918 6.067352 3.302528 4.099692 33 H 3.269633 3.890119 7.435274 2.588982 2.072531 34 H 3.396716 2.304283 6.347598 3.352949 2.058642 35 H 4.379211 4.948888 6.933158 2.526418 5.187013 36 H 4.785412 3.902710 5.441952 3.101051 5.164688 37 H 3.825385 4.598875 7.061583 3.844150 5.932442 38 H 5.198083 4.597155 6.383423 0.976490 2.440186 39 H 6.457653 4.490856 4.495907 2.322616 3.852163 40 H 6.933457 2.570281 2.607769 5.836894 5.201934 41 H 8.350780 5.192275 2.596473 4.754001 5.447369 42 H 5.850996 3.417578 6.092157 4.873807 2.130833 43 H 2.446576 6.811818 11.101186 6.171694 6.683356 44 H 7.998451 6.355011 7.067228 4.609481 3.128837 45 H 4.431604 8.685978 12.661347 7.040512 7.963626 46 H 4.900508 7.444328 10.145092 3.985745 6.049842 47 H 6.774614 10.846658 14.521959 8.507358 9.648154 48 H 7.112149 9.903580 12.408752 6.237585 8.161458 6 7 8 9 10 6 N 0.000000 7 N 5.086053 0.000000 8 N 6.956595 2.253001 0.000000 9 N 7.607158 10.693201 12.691126 0.000000 10 C 3.226053 2.969898 4.486496 10.375133 0.000000 11 C 2.493483 4.448201 5.928240 10.043064 1.560005 12 C 3.577073 2.425098 3.605136 10.424022 1.545775 13 C 4.665944 3.410357 4.382630 11.816230 1.533408 14 C 3.019367 5.376066 7.007820 10.088366 2.549511 15 C 1.297960 4.884289 6.486735 8.866183 2.552973 16 C 5.516720 4.293465 4.650958 12.916626 2.574844 17 C 5.491904 3.694708 4.702154 12.207959 2.546485 18 C 1.376248 5.983494 7.751169 6.861506 4.433048 19 C 6.846420 5.213516 5.193971 14.212595 3.864356 20 C 6.826899 4.719134 5.237678 13.560927 3.841580 21 C 6.050117 2.196917 1.323096 12.277639 3.593243 22 C 2.313746 6.462290 7.934660 7.770163 4.805994 23 C 7.388678 5.366272 5.446558 14.482746 4.329511 24 C 2.452232 6.701637 8.602739 5.392137 5.542886 25 C 6.395488 1.322853 1.352428 11.736241 4.116249 26 C 3.741239 7.872359 9.663622 4.830544 6.827967 27 C 2.827720 6.519340 8.600088 4.831874 5.607095 28 C 4.875229 8.733889 10.593143 3.508965 7.927523 29 C 4.212374 7.531723 9.628868 3.510028 6.899300 30 C 5.068370 8.585657 10.581425 2.591095 7.963270 31 C 6.462915 9.718706 11.720708 1.162525 9.281009 32 H 3.327819 4.960438 6.080939 10.933114 2.142562 33 H 2.960774 2.729212 4.163566 9.448616 2.159092 34 H 4.056011 3.300536 3.916810 11.104281 2.193421 35 H 2.787449 5.284394 7.157595 9.302827 2.826537 36 H 4.057035 5.498798 6.957195 11.052089 2.764087 37 H 3.253403 6.381018 7.967714 10.130493 3.498705 38 H 3.781094 1.923717 4.052789 9.710360 1.932043 39 H 5.263837 3.546749 4.945107 11.505366 2.707553 40 H 7.578883 6.048411 5.746321 15.052515 4.727223 41 H 7.568765 5.297085 5.826767 13.970386 4.711691 42 H 6.400953 3.226019 2.151955 12.884470 4.001875 43 H 3.357589 7.319387 8.675447 7.741406 5.824774 44 H 7.099259 2.102361 2.149127 11.899135 4.950426 45 H 4.104653 8.274951 9.908305 5.631969 7.117374 46 H 2.446311 5.786383 7.947018 5.651977 4.828389 47 H 5.842015 9.678411 11.461672 3.490787 8.905476 48 H 4.841933 7.678459 9.835793 3.492843 7.228847 11 12 13 14 15 11 C 0.000000 12 C 2.543859 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900959 3.068352 0.000000 15 C 1.504519 2.903625 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819924 4.485906 17 C 3.567536 3.637310 1.396232 3.625460 4.913843 18 C 3.671718 4.442998 5.903101 4.274515 2.218466 19 C 4.436046 4.400110 2.450217 4.838566 5.823455 20 C 4.741485 4.802047 2.440923 4.679937 6.166446 21 C 4.894421 2.531226 3.605680 6.109157 5.428915 22 C 3.911197 4.571847 6.186972 4.755164 2.436597 23 C 5.068611 5.084091 2.796205 5.176945 6.524521 24 C 4.936745 5.565963 7.039512 5.325357 3.581655 25 C 5.633669 3.474309 4.212111 6.559078 6.142203 26 C 6.166258 6.698338 8.332593 6.601845 4.727233 27 C 5.216367 5.823894 7.054965 5.366520 4.118809 28 C 7.357302 7.827888 9.436239 7.675468 5.974249 29 C 6.578293 7.091301 8.324563 6.637836 5.503836 30 C 7.539264 8.004375 9.437786 7.695836 6.303773 31 C 8.913466 9.327008 10.736860 9.001228 7.714118 32 H 1.094479 2.814515 2.631263 2.150602 2.107807 33 H 2.798898 1.093101 3.463176 4.146774 2.577588 34 H 2.761539 1.089994 2.830886 4.230411 3.119031 35 H 2.164246 4.180701 3.539706 1.090966 2.741548 36 H 2.170734 4.235519 2.694641 1.093011 3.440541 37 H 2.163234 4.699212 4.009652 1.093044 2.718584 38 H 3.219491 2.408452 2.729440 3.778561 3.744715 39 H 3.756993 3.870884 2.129759 3.637641 4.940332 40 H 5.146739 5.084340 3.426256 5.615301 6.464013 41 H 5.625597 5.710285 3.426300 5.386972 7.024531 42 H 5.083815 2.871087 3.914116 6.384896 5.612504 43 H 4.945661 5.448423 7.188406 5.796425 3.496689 44 H 6.481181 4.457257 5.009811 7.274109 6.979346 45 H 6.352993 6.869316 8.599095 6.911045 4.857622 46 H 4.562616 5.229540 6.210459 4.602949 3.710314 47 H 8.297158 8.727852 10.419676 8.651832 6.871309 48 H 7.041763 7.527640 8.575427 6.965468 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637725 6.811950 0.000000 19 C 1.384555 2.782601 7.996284 0.000000 20 C 2.757869 1.391076 8.146605 2.424464 0.000000 21 C 3.736475 4.287137 6.820642 4.493866 4.968114 22 C 6.653910 7.288715 1.372863 8.006417 8.554771 23 C 2.367641 2.385427 8.642903 1.386591 1.385696 24 C 7.912101 7.791937 1.469604 9.262368 9.160185 25 C 4.871487 4.318858 7.248274 5.537525 5.044200 26 C 9.122886 9.148622 2.509624 10.487847 10.513871 27 C 8.113222 7.573755 2.480287 9.413071 8.944104 28 C 10.318451 10.142674 3.778294 11.675624 11.520577 29 C 9.433831 8.741781 3.759709 10.716431 10.101475 30 C 10.463298 9.965841 4.270440 11.784947 11.338941 31 C 11.808568 11.183252 5.698990 13.115590 12.546382 32 H 2.737036 3.851297 4.306125 3.966272 4.817528 33 H 4.135216 4.487858 3.620935 5.466215 5.743502 34 H 2.891717 4.126246 4.777511 4.168833 5.120370 35 H 4.553619 3.838202 4.086077 5.572346 4.988991 36 H 3.356500 2.997677 5.341059 4.137377 3.839470 37 H 4.534309 4.626659 4.294607 5.495211 5.570967 38 H 4.016368 2.898820 4.923694 5.070984 4.218220 39 H 3.351364 1.084183 6.602959 3.866715 2.148680 40 H 2.152501 3.865968 8.648316 1.083420 3.410579 41 H 3.841889 2.165504 8.915409 3.400080 1.084108 42 H 3.665872 4.780498 7.093572 4.351217 5.340962 43 H 7.572326 8.327950 2.219236 8.914212 9.580809 44 H 5.757940 4.867452 7.953621 6.318809 5.497742 45 H 9.244993 9.539567 2.743364 10.613022 10.879457 46 H 7.351405 6.615005 2.666937 8.605750 7.973228 47 H 11.249308 11.172304 4.654272 12.615541 12.549178 48 H 9.774632 8.825243 4.627522 11.002006 10.151118 21 22 23 24 25 21 C 0.000000 22 C 6.867307 0.000000 23 C 5.036218 8.844036 0.000000 24 C 7.816052 2.537486 9.796365 0.000000 25 C 2.088503 7.657106 5.589250 7.943958 0.000000 26 C 8.862976 3.026005 11.097035 1.402629 9.064660 27 C 7.977573 3.773733 9.755378 1.402183 7.751315 28 C 9.901443 4.408749 12.200883 2.424060 9.890088 29 C 9.114513 4.955441 10.989130 2.424702 8.696924 30 C 10.019914 5.215677 12.157199 2.801044 9.726721 31 C 11.246910 6.620590 13.427237 4.229613 10.804018 32 H 4.930573 4.211796 4.837602 5.685545 6.023352 33 H 3.203503 3.816099 6.126253 4.646912 3.869984 34 H 2.644976 4.592437 5.110264 6.042186 4.134002 35 H 6.390879 4.862529 5.727436 4.886723 6.512249 36 H 6.128966 5.779470 4.315692 6.388868 6.559174 37 H 6.991047 4.636390 5.931116 5.351738 7.578699 38 H 3.677391 5.656760 5.119677 5.614994 3.141406 39 H 4.677438 7.270714 3.372761 7.413565 4.267025 40 H 5.003102 8.507855 2.161972 9.978234 6.284217 41 H 5.755421 9.427344 2.144303 9.832603 5.512396 42 H 1.081213 6.934003 5.131918 8.204466 3.148261 43 H 7.602781 1.080661 9.815384 2.947049 8.461808 44 H 3.134150 8.477157 6.176368 8.508740 1.081417 45 H 9.016546 2.729465 11.340663 2.164276 9.444993 46 H 7.369846 4.037327 8.850031 2.145964 7.037076 47 H 10.756159 5.069344 13.191297 3.407429 10.805105 48 H 9.440300 5.897365 11.142524 3.408303 8.796375 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805130 6.137530 8.072395 7.516128 8.388236 33 H 5.724683 4.959229 6.826924 6.196960 7.035091 34 H 7.067222 6.504679 8.287770 7.812274 8.621851 35 H 6.224151 4.673015 7.163257 5.859140 7.011357 36 H 7.682985 6.353529 8.740581 7.592817 8.705910 37 H 6.511256 5.540305 7.606971 6.790559 7.733348 38 H 6.937290 5.272661 7.792656 6.348991 7.540676 39 H 8.799838 7.016100 9.685940 8.091651 9.375348 40 H 11.144902 10.237296 12.381609 11.568079 12.580694 41 H 11.211661 9.485846 12.145392 10.565225 11.855823 42 H 9.183036 8.526867 10.301932 9.719773 10.550973 43 H 2.918817 4.319604 4.254081 5.319535 5.296679 44 H 9.628625 8.166212 10.342475 8.990605 10.053464 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352602 3.259406 0.000000 34 H 9.983676 2.602148 1.779799 0.000000 35 H 8.252698 3.058808 4.254762 4.738208 0.000000 36 H 9.984354 2.498504 4.713479 4.524664 1.776397 37 H 9.041651 2.475761 4.854597 4.871500 1.774395 38 H 8.708366 4.031755 2.590990 3.460238 3.479940 39 H 10.524023 4.309871 4.524476 4.584991 3.530573 40 H 13.938081 4.492683 6.144219 4.648776 6.444212 41 H 13.000204 5.796703 6.597037 6.121142 5.549563 42 H 11.824261 4.890385 3.588086 2.544640 6.823665 43 H 6.630905 5.145042 4.654743 5.372541 5.919666 44 H 11.033989 6.955117 4.763840 5.186169 7.107928 45 H 4.580170 6.837149 5.914281 7.076140 6.693371 46 H 4.596625 5.569423 4.485418 6.007411 3.808805 47 H 2.673788 8.950457 7.708571 9.122250 8.185029 48 H 2.674431 8.045495 6.697122 8.343823 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979770 4.813903 0.000000 39 H 3.150812 4.694768 2.413514 0.000000 40 H 4.942873 6.142400 6.049006 4.950044 0.000000 41 H 4.508290 6.276447 4.768302 2.500101 4.298667 42 H 6.392836 7.164352 4.507448 5.345881 4.639850 43 H 6.815955 5.598569 6.650172 8.331190 9.347661 44 H 7.242545 8.325090 3.665314 4.650124 7.100191 45 H 7.997267 6.729890 7.455307 9.302929 11.181087 46 H 5.517861 4.921010 4.374459 6.001164 9.482349 47 H 9.728465 8.524149 8.818544 10.742199 13.283580 48 H 7.835683 7.198995 6.444940 8.069163 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217786 0.000000 43 H 10.472528 7.597192 0.000000 44 H 5.775709 4.165362 9.284014 0.000000 45 H 11.649129 9.213977 2.255995 10.091498 0.000000 46 H 8.468178 7.982832 4.790301 7.426947 4.295989 47 H 13.195836 11.109355 4.703396 11.264515 2.453585 48 H 10.510227 10.134641 6.341538 8.971617 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758328 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3339449806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1670 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3045 1656. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000737 -0.000002453 -0.000001623 2 9 0.000000406 -0.000002035 -0.000000167 3 9 -0.000000430 0.000001265 0.000000301 4 8 -0.000000437 0.000001381 0.000000742 5 7 0.000000009 -0.000000647 0.000002705 6 7 -0.000000256 -0.000000174 -0.000001145 7 7 -0.000000501 0.000000445 0.000003748 8 7 0.000000209 -0.000000863 0.000004913 9 7 -0.000000521 0.000001954 -0.000000634 10 6 -0.000000164 0.000000102 0.000000231 11 6 0.000000236 -0.000000307 -0.000001570 12 6 0.000000269 -0.000001270 0.000001126 13 6 -0.000000025 0.000000302 0.000000587 14 6 -0.000000200 0.000001177 -0.000002256 15 6 0.000000270 -0.000001089 -0.000001967 16 6 0.000000500 -0.000000490 -0.000000469 17 6 -0.000000346 0.000001781 0.000000585 18 6 0.000000730 -0.000000984 -0.000001299 19 6 -0.000000429 -0.000000410 -0.000000385 20 6 -0.000000332 0.000002087 0.000000519 21 6 0.000000223 -0.000001968 0.000003562 22 6 0.000000356 -0.000002630 -0.000001963 23 6 0.000000028 0.000000871 0.000000894 24 6 -0.000000048 -0.000000460 -0.000001478 25 6 0.000000054 0.000000263 0.000004032 26 6 0.000000193 -0.000001133 -0.000001764 27 6 -0.000000129 0.000000933 -0.000000525 28 6 0.000000179 -0.000000455 -0.000001873 29 6 -0.000000143 0.000001689 -0.000000692 30 6 -0.000000230 0.000000737 -0.000000745 31 6 -0.000000072 0.000001688 -0.000001001 32 1 0.000000256 -0.000001280 -0.000001711 33 1 0.000000217 -0.000001245 0.000001288 34 1 0.000000423 -0.000002157 0.000000932 35 1 -0.000000296 0.000001744 -0.000002135 36 1 -0.000000229 0.000001309 -0.000002435 37 1 0.000000073 0.000000554 -0.000003589 38 1 -0.000000212 0.000001216 0.000001693 39 1 -0.000000599 0.000002589 0.000000718 40 1 0.000000352 -0.000001219 -0.000000157 41 1 -0.000000615 0.000003141 0.000000894 42 1 0.000000370 -0.000002668 0.000003284 43 1 0.000000688 -0.000003342 -0.000001982 44 1 -0.000000455 0.000001172 0.000005481 45 1 0.000000522 -0.000002332 -0.000001883 46 1 -0.000000368 0.000001645 -0.000000760 47 1 0.000000249 -0.000001191 -0.000001686 48 1 -0.000000513 0.000002758 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000098 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= -4.50D-11 DEPred=-2.29D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.15833744D-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: 0.39510 0.60490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 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-0.00005 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 -0.00000 0.00000 -3.13706 D102 0.01130 -0.00000 0.00001 -0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00001 -0.00000 0.00001 -3.13079 D105 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 0.00000 -0.00000 3.13284 D112 -0.00552 -0.00000 -0.00000 0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.528134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704294 2.570915 2 9 0 -3.564818 -1.109981 1.739312 3 9 0 -6.999554 -1.094718 -1.432809 4 8 0 -0.861948 0.278062 -1.256855 5 7 0 -2.124830 2.034346 0.723235 6 7 0 1.547882 -1.024380 0.235679 7 7 0 -1.821421 2.733845 -0.390123 8 7 0 -3.503551 3.733394 0.726726 9 7 0 8.642972 0.946362 -1.673440 10 6 0 -1.552119 -0.212995 -0.137303 11 6 0 -0.886021 -1.565480 0.263589 12 6 0 -1.425654 0.802111 1.021569 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803086 -2.517109 -0.931037 15 6 0 0.477277 -1.386082 0.874173 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505741 -0.250985 -1.770247 18 6 0 2.648434 -0.970091 1.060238 19 6 0 -5.297762 -1.109803 0.177564 20 6 0 -4.837589 -0.460821 -2.112652 21 6 0 -3.129635 2.640726 1.372361 22 6 0 2.400713 -1.306955 2.367873 23 6 0 -5.712833 -0.887136 -1.126571 24 6 0 3.943316 -0.567492 0.493732 25 6 0 -2.678047 3.740845 -0.344512 26 6 0 5.121881 -0.592212 1.253824 27 6 0 4.010140 -0.145530 -0.841782 28 6 0 6.330826 -0.203683 0.702317 29 6 0 5.214314 0.244645 -1.404734 30 6 0 6.383947 0.218554 -0.633786 31 6 0 7.629337 0.619728 -1.207263 32 1 0 -1.530004 -2.010458 1.028550 33 1 0 -0.367216 1.031178 1.170259 34 1 0 -1.840317 0.404089 1.947701 35 1 0 -0.145412 -2.104232 -1.697330 36 1 0 -1.793421 -2.677835 -1.364717 37 1 0 -0.405320 -3.484083 -0.612464 38 1 0 -1.056708 1.232903 -1.319141 39 1 0 -2.797722 0.074431 -2.524080 40 1 0 -5.986096 -1.444426 0.944390 41 1 0 -5.196006 -0.299719 -3.123035 42 1 0 -3.543973 2.261825 2.296364 43 1 0 3.083538 -1.339318 3.204851 44 1 0 -2.698148 4.503507 -1.110935 45 1 0 5.101918 -0.923671 2.286737 46 1 0 3.099323 -0.127585 -1.429629 47 1 0 7.236900 -0.227406 1.298231 48 1 0 5.255676 0.571043 -2.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064537 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119503 4.804408 7 N 5.922098 4.727465 6.523661 2.775370 1.349415 8 N 7.145111 4.948471 6.340054 4.780374 2.188069 9 N 9.346512 12.841556 15.776962 9.537488 11.084823 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091203 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387435 5.650156 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793658 6.066202 4.199685 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630062 11.123666 5.183636 6.606408 25 C 7.063502 5.353429 6.575902 4.015153 2.087647 26 C 4.700494 8.715649 12.425768 6.547297 7.726264 27 C 4.971127 8.060534 11.066329 4.908050 6.696192 28 C 6.074675 9.991022 13.529661 7.470370 8.746847 29 C 6.288426 9.423015 12.287118 6.078154 7.848205 30 C 6.761767 10.313803 13.471497 7.272878 8.805561 31 C 8.186359 11.703987 14.730739 8.498301 10.043493 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269604 3.890121 7.435274 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526414 5.187009 36 H 4.785420 3.902693 5.441940 3.101065 5.164690 37 H 3.825405 4.598874 7.061583 3.844149 5.932442 38 H 5.198057 4.597157 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850985 3.417575 6.092139 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683347 44 H 7.998424 6.355020 7.067236 4.609480 3.128838 45 H 4.431604 8.686006 12.661355 7.040518 7.963685 46 H 4.900507 7.444331 10.145081 3.985733 6.049838 47 H 6.774614 10.846687 14.521964 8.507368 9.648219 48 H 7.112148 9.903588 12.408740 6.237583 8.161476 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956617 2.253000 0.000000 9 N 7.607158 10.693246 12.691192 0.000000 10 C 3.226061 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577096 2.425098 3.605136 10.424064 1.545775 13 C 4.665947 3.410362 4.382625 11.816238 1.533407 14 C 3.019358 5.376068 7.007815 10.088349 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293472 4.650958 12.916638 2.574844 17 C 5.491902 3.694710 4.702143 12.207958 2.546485 18 C 1.376248 5.983502 7.751189 6.861506 4.433052 19 C 6.846424 5.213525 5.193970 14.212603 3.864356 20 C 6.826896 4.719138 5.237667 13.560921 3.841579 21 C 6.050141 2.196917 1.323096 12.277705 3.593239 22 C 2.313746 6.462277 7.934659 7.770163 4.805990 23 C 7.388677 5.366279 5.446552 14.482745 4.329510 24 C 2.452232 6.701658 8.602775 5.392138 5.542895 25 C 6.395504 1.322852 1.352428 11.736296 4.116249 26 C 3.741237 7.872399 9.663684 4.830544 6.827981 27 C 2.827722 6.519348 8.600106 4.831875 5.607100 28 C 4.875228 8.733935 10.593212 3.508965 7.927539 29 C 4.212375 7.531741 9.628898 3.510029 6.899307 30 C 5.068370 8.585693 10.581480 2.591095 7.963283 31 C 6.462915 9.718747 11.720770 1.162525 9.281023 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960805 2.729208 4.163567 9.448667 2.159093 34 H 4.056037 3.300537 3.916810 11.104326 2.193421 35 H 2.787445 5.284391 7.157585 9.302815 2.826532 36 H 4.057029 5.498808 6.957192 11.052077 2.764092 37 H 3.253381 6.381019 7.967712 10.130454 3.498705 38 H 3.781096 1.923717 4.052785 9.710377 1.932044 39 H 5.263833 3.546747 4.945093 11.505361 2.707553 40 H 7.578887 6.048420 5.746322 15.052525 4.727222 41 H 7.568760 5.297087 5.826753 13.970374 4.711690 42 H 6.400981 3.226019 2.151955 12.884541 4.001869 43 H 3.357589 7.319365 8.675439 7.741405 5.824767 44 H 7.099273 2.102362 2.149127 11.899188 4.950428 45 H 4.104649 8.275000 9.908379 5.631970 7.117390 46 H 2.446316 5.786370 7.947010 5.651978 4.828386 47 H 5.842012 9.678467 11.461756 3.490787 8.905494 48 H 4.841935 7.678467 9.835811 3.492843 7.228851 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605672 6.109152 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698380 8.332603 6.601824 4.727231 27 C 5.216368 5.823912 7.054964 5.366516 4.118810 28 C 7.357299 7.827932 9.436249 7.675447 5.974248 29 C 6.578293 7.091325 8.324564 6.637829 5.503836 30 C 7.539264 8.004412 9.437792 7.695821 6.303773 31 C 8.913465 9.327048 10.736868 9.001212 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869364 8.599108 6.911019 4.857619 46 H 4.562619 5.229543 6.210452 4.602957 3.710316 47 H 8.297154 8.727903 10.419690 8.651807 6.871307 48 H 7.041764 7.527658 8.575425 6.965466 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736471 4.287124 6.820667 4.493861 4.968100 22 C 6.653917 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262374 9.160181 25 C 4.871492 4.318854 7.248286 5.537532 5.044198 26 C 9.122901 9.148624 2.509623 10.487860 10.513871 27 C 8.113225 7.573747 2.480287 9.413072 8.944094 28 C 10.318466 10.142675 3.778293 11.675636 11.520576 29 C 9.433835 8.741774 3.759709 10.716433 10.101465 30 C 10.463309 9.965839 4.270439 11.784954 11.338936 31 C 11.808579 11.183250 5.698990 13.115598 12.546377 32 H 2.737040 3.851305 4.306125 3.966278 4.817535 33 H 4.135217 4.487856 3.620957 5.466217 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553603 3.838184 4.086078 5.572327 4.988970 36 H 3.356486 2.997682 5.341055 4.137361 3.839468 37 H 4.534308 4.626661 4.294590 5.495210 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665861 4.780480 7.093603 4.351203 5.340942 43 H 7.572333 8.327945 2.219235 8.914221 9.580806 44 H 5.757948 4.867452 7.953629 6.318819 5.497745 45 H 9.245011 9.539571 2.743362 10.613039 10.879460 46 H 7.351401 6.614992 2.666937 8.605745 7.973213 47 H 11.249327 11.172308 4.654271 12.615557 12.549179 48 H 9.774633 8.825232 4.627522 11.002003 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816091 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943983 0.000000 26 C 8.863039 3.026007 11.097040 1.402629 9.064709 27 C 7.977596 3.773731 9.755372 1.402182 7.751325 28 C 9.901512 4.408750 12.200888 2.424060 9.890144 29 C 9.114546 4.955439 10.989124 2.424701 8.696945 30 C 10.019969 5.215677 12.157199 2.801044 9.726765 31 C 11.246972 6.620590 13.427236 4.229613 10.804068 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203505 3.816095 6.126253 4.646948 3.869983 34 H 2.644976 4.592445 5.110264 6.042219 4.134002 35 H 6.390870 4.862538 5.727414 4.886718 6.512241 36 H 6.128960 5.779472 4.315681 6.388860 6.559179 37 H 6.991044 4.636391 5.931116 5.351711 7.578699 38 H 3.677387 5.656740 5.119683 5.614995 3.141403 39 H 4.677424 7.270706 3.372761 7.413559 4.267017 40 H 5.003098 8.507865 2.161972 9.978242 6.284225 41 H 5.755405 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934018 5.131900 8.204512 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461790 44 H 3.134150 8.477143 6.176375 8.508762 1.081417 45 H 9.016621 2.729468 11.340672 2.164275 9.445053 46 H 7.369844 4.037325 8.850020 2.145964 7.037062 47 H 10.756241 5.069345 13.191304 3.407429 10.805175 48 H 9.440322 5.897363 11.142515 3.408302 8.796385 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072392 7.516128 8.388234 33 H 5.724734 4.959254 6.826978 6.196992 7.035137 34 H 7.067269 6.504702 8.287819 7.812302 8.621892 35 H 6.224137 4.673016 7.163242 5.859138 7.011347 36 H 7.682967 6.353530 8.740563 7.592815 8.705899 37 H 6.511214 5.540290 7.606927 6.790537 7.733313 38 H 6.937302 5.272656 7.792672 6.348992 7.540688 39 H 8.799835 7.016088 9.685937 8.091640 9.375342 40 H 11.144917 10.237298 12.381624 11.568082 12.580704 41 H 11.211657 9.485832 12.145386 10.565210 11.855812 42 H 9.183107 8.526895 10.302008 9.719812 10.551035 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628671 8.166218 10.342528 8.990622 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352651 3.259403 0.000000 34 H 9.983720 2.602147 1.779798 0.000000 35 H 8.252687 3.058808 4.254769 4.738209 0.000000 36 H 9.984342 2.498500 4.713485 4.524662 1.776397 37 H 9.041613 2.475764 4.854600 4.871503 1.774394 38 H 8.708380 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309879 4.524475 4.584990 3.530558 40 H 13.938090 4.492686 6.144220 4.648776 6.444193 41 H 13.000192 5.796711 6.597035 6.121140 5.549541 42 H 11.824329 4.890381 3.588089 2.544640 6.823655 43 H 6.630905 5.145044 4.654731 5.372545 5.919678 44 H 11.034037 6.955120 4.763839 5.186170 7.107921 45 H 4.580171 6.837143 5.914337 7.076193 6.693353 46 H 4.596625 5.569427 4.485426 6.007419 3.808818 47 H 2.673788 8.950453 7.708632 9.122306 8.185010 48 H 2.674431 8.045497 6.697147 8.343844 6.072740 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150827 4.694772 2.413517 0.000000 40 H 4.942852 6.142398 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345864 4.639838 43 H 6.815959 5.598575 6.650147 8.331180 9.347673 44 H 7.242555 8.325090 3.665314 4.650119 7.100202 45 H 7.997243 6.729840 7.455323 9.302929 11.181105 46 H 5.517873 4.921012 4.374440 6.001148 9.482345 47 H 9.728443 8.524097 8.818564 10.742198 13.283597 48 H 7.835687 7.198981 6.444937 8.069149 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597202 0.000000 44 H 5.775709 4.165362 9.283992 0.000000 45 H 11.649128 9.214060 2.256003 10.091554 0.000000 46 H 8.468160 7.982837 4.790297 7.426927 4.295989 47 H 13.195832 11.109445 4.703399 11.264582 2.453585 48 H 10.510208 10.134668 6.341534 8.971623 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335551016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 5.28D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000586 -0.000002743 -0.000001915 2 9 0.000000383 -0.000001985 -0.000000428 3 9 -0.000000284 0.000001262 0.000000397 4 8 -0.000000269 0.000001299 0.000000575 5 7 0.000000086 -0.000000840 0.000002670 6 7 0.000000045 -0.000000211 -0.000001316 7 7 -0.000000191 0.000000309 0.000003402 8 7 0.000000012 -0.000000902 0.000004820 9 7 -0.000000376 0.000002070 -0.000000716 10 6 -0.000000015 0.000000076 0.000000152 11 6 0.000000140 -0.000000352 -0.000001367 12 6 0.000000168 -0.000001119 0.000001249 13 6 -0.000000112 0.000000383 0.000000217 14 6 -0.000000105 0.000000926 -0.000002431 15 6 0.000000269 -0.000000944 -0.000001472 16 6 0.000000164 -0.000000684 0.000000127 17 6 -0.000000370 0.000001747 0.000000547 18 6 0.000000220 -0.000001077 -0.000001517 19 6 0.000000114 -0.000000392 0.000000068 20 6 -0.000000414 0.000002070 0.000000616 21 6 0.000000214 -0.000001613 0.000003588 22 6 0.000000560 -0.000002468 -0.000001781 23 6 -0.000000201 0.000001005 0.000000273 24 6 0.000000166 -0.000000410 -0.000001319 25 6 -0.000000172 0.000000236 0.000004647 26 6 0.000000292 -0.000001182 -0.000001601 27 6 -0.000000166 0.000001013 -0.000000938 28 6 0.000000138 -0.000000557 -0.000001434 29 6 -0.000000282 0.000001649 -0.000000751 30 6 -0.000000121 0.000000886 -0.000001057 31 6 -0.000000324 0.000001501 -0.000000825 32 1 0.000000278 -0.000001164 -0.000001731 33 1 0.000000227 -0.000001288 0.000001272 34 1 0.000000387 -0.000002182 0.000000929 35 1 -0.000000284 0.000001788 -0.000002120 36 1 -0.000000195 0.000001376 -0.000002385 37 1 -0.000000015 0.000000630 -0.000003538 38 1 -0.000000320 0.000001346 0.000001628 39 1 -0.000000536 0.000002572 0.000000771 40 1 0.000000235 -0.000001238 -0.000000185 41 1 -0.000000644 0.000003130 0.000000880 42 1 0.000000403 -0.000002591 0.000003255 43 1 0.000000723 -0.000003335 -0.000001981 44 1 -0.000000386 0.000001073 0.000005466 45 1 0.000000513 -0.000002278 -0.000001982 46 1 -0.000000296 0.000001605 -0.000000693 47 1 0.000000286 -0.000001155 -0.000001672 48 1 -0.000000531 0.000002754 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005466 RMS 0.000001490 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 0.000000014 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 3.18D-12 DEPred=-3.53D-11 R=-9.02D-02 Trust test=-9.02D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.53222495D-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: 0.85609 0.14391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 -0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 -0.00000 0.00000 -0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 -0.00000 0.00000 1.98250 A37 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 -0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 -0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 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3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.050631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704297 2.570914 2 9 0 -3.564818 -1.109983 1.739312 3 9 0 -6.999554 -1.094717 -1.432810 4 8 0 -0.861949 0.278063 -1.256854 5 7 0 -2.124830 2.034346 0.723237 6 7 0 1.547882 -1.024380 0.235678 7 7 0 -1.821422 2.733845 -0.390121 8 7 0 -3.503550 3.733394 0.726730 9 7 0 8.642972 0.946361 -1.673439 10 6 0 -1.552119 -0.212995 -0.137304 11 6 0 -0.886021 -1.565480 0.263588 12 6 0 -1.425654 0.802110 1.021570 13 6 0 -3.028448 -0.454668 -0.474033 14 6 0 -0.803086 -2.517108 -0.931040 15 6 0 0.477277 -1.386083 0.874172 16 6 0 -3.962272 -0.887626 0.467559 17 6 0 -3.505742 -0.250983 -1.770247 18 6 0 2.648434 -0.970091 1.060237 19 6 0 -5.297762 -1.109804 0.177563 20 6 0 -4.837590 -0.460819 -2.112652 21 6 0 -3.129633 2.640725 1.372365 22 6 0 2.400713 -1.306957 2.367872 23 6 0 -5.712834 -0.887135 -1.126572 24 6 0 3.943316 -0.567492 0.493732 25 6 0 -2.678047 3.740846 -0.344508 26 6 0 5.121879 -0.592202 1.253827 27 6 0 4.010142 -0.145541 -0.841785 28 6 0 6.330824 -0.203673 0.702320 29 6 0 5.214316 0.244634 -1.404738 30 6 0 6.383947 0.218553 -0.633786 31 6 0 7.629338 0.619727 -1.207263 32 1 0 -1.530004 -2.010459 1.028548 33 1 0 -0.367216 1.031177 1.170260 34 1 0 -1.840317 0.404087 1.947701 35 1 0 -0.145412 -2.104231 -1.697332 36 1 0 -1.793421 -2.677833 -1.364719 37 1 0 -0.405321 -3.484082 -0.612468 38 1 0 -1.056709 1.232904 -1.319140 39 1 0 -2.797723 0.074434 -2.524080 40 1 0 -5.986096 -1.444427 0.944389 41 1 0 -5.196007 -0.299716 -3.123034 42 1 0 -3.543971 2.261824 2.296367 43 1 0 3.083538 -1.339321 3.204850 44 1 0 -2.698147 4.503508 -1.110931 45 1 0 5.101914 -0.923652 2.286743 46 1 0 3.099326 -0.127603 -1.429635 47 1 0 7.236897 -0.227388 1.298237 48 1 0 5.255680 0.571024 -2.438504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709046 3.119503 4.804408 7 N 5.922098 4.727465 6.523660 2.775370 1.349415 8 N 7.145111 4.948472 6.340057 4.780374 2.188069 9 N 9.346512 12.841556 15.776962 9.537488 11.084824 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091203 6.377397 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387436 5.650156 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946306 3.793659 6.066203 4.199686 1.341154 22 C 1.711045 6.001787 10.141758 5.127952 5.860859 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630061 11.123666 5.183636 6.606408 25 C 7.063501 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715647 12.425767 6.547296 7.726259 27 C 4.971127 8.060535 11.066330 4.908053 6.696199 28 C 6.074675 9.991020 13.529661 7.470369 8.746842 29 C 6.288426 9.423016 12.287119 6.078156 7.848211 30 C 6.761768 10.313803 13.471497 7.272879 8.805561 31 C 8.186359 11.703987 14.730739 8.498302 10.043493 32 H 2.768739 2.335918 6.067359 3.302529 4.099693 33 H 3.269603 3.890121 7.435274 2.588982 2.072531 34 H 3.396703 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933135 2.526414 5.187009 36 H 4.785420 3.902692 5.441941 3.101064 5.164690 37 H 3.825405 4.598873 7.061582 3.844149 5.932442 38 H 5.198057 4.597158 6.383428 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850984 3.417577 6.092141 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171677 6.683347 44 H 7.998424 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686003 12.661354 7.040516 7.963676 46 H 4.900508 7.444334 10.145083 3.985739 6.049850 47 H 6.774614 10.846684 14.521963 8.507366 9.648212 48 H 7.112148 9.903591 12.408742 6.237588 8.161485 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956617 2.253000 0.000000 9 N 7.607158 10.693247 12.691192 0.000000 10 C 3.226061 2.969900 4.486494 10.375148 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424064 1.545775 13 C 4.665947 3.410361 4.382627 11.816239 1.533407 14 C 3.019358 5.376068 7.007816 10.088349 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293472 4.650959 12.916638 2.574844 17 C 5.491903 3.694709 4.702144 12.207958 2.546485 18 C 1.376248 5.983502 7.751188 6.861506 4.433052 19 C 6.846424 5.213525 5.193972 14.212603 3.864356 20 C 6.826896 4.719137 5.237669 13.560922 3.841579 21 C 6.050141 2.196917 1.323096 12.277704 3.593240 22 C 2.313746 6.462277 7.934658 7.770163 4.805990 23 C 7.388678 5.366278 5.446554 14.482746 4.329510 24 C 2.452232 6.701658 8.602774 5.392138 5.542895 25 C 6.395504 1.322852 1.352428 11.736297 4.116249 26 C 3.741238 7.872394 9.663677 4.830544 6.827979 27 C 2.827722 6.519355 8.600113 4.831874 5.607102 28 C 4.875228 8.733931 10.593206 3.508965 7.927537 29 C 4.212375 7.531748 9.628904 3.510028 6.899309 30 C 5.068370 8.585694 10.581480 2.591095 7.963283 31 C 6.462915 9.718748 11.720769 1.162525 9.281023 32 H 3.327818 4.960440 6.080940 10.933113 2.142563 33 H 2.960804 2.729209 4.163566 9.448667 2.159093 34 H 4.056037 3.300537 3.916810 11.104327 2.193421 35 H 2.787445 5.284390 7.157586 9.302815 2.826532 36 H 4.057030 5.498808 6.957193 11.052076 2.764092 37 H 3.253381 6.381018 7.967712 10.130453 3.498705 38 H 3.781096 1.923716 4.052785 9.710378 1.932044 39 H 5.263834 3.546747 4.945093 11.505361 2.707553 40 H 7.578887 6.048420 5.746324 15.052525 4.727222 41 H 7.568760 5.297087 5.826755 13.970374 4.711690 42 H 6.400981 3.226019 2.151955 12.884541 4.001870 43 H 3.357589 7.319366 8.675439 7.741405 5.824767 44 H 7.099273 2.102362 2.149127 11.899189 4.950428 45 H 4.104650 8.274990 9.908366 5.631970 7.117387 46 H 2.446315 5.786383 7.947024 5.651977 4.828391 47 H 5.842013 9.678460 11.461745 3.490787 8.905492 48 H 4.841935 7.678478 9.835822 3.492843 7.228854 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485909 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443016 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605674 6.109152 5.428921 22 C 3.911198 4.571846 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698376 8.332602 6.601827 4.727232 27 C 5.216367 5.823917 7.054966 5.366513 4.118809 28 C 7.357300 7.827929 9.436248 7.675449 5.974248 29 C 6.578293 7.091330 8.324566 6.637827 5.503836 30 C 7.539264 8.004412 9.437793 7.695821 6.303773 31 C 8.913465 9.327048 10.736868 9.001211 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180701 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146737 5.084340 3.426256 5.615289 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914104 6.384889 5.612513 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869357 8.599106 6.911024 4.857620 46 H 4.562618 5.229552 6.210456 4.602950 3.710315 47 H 8.297155 8.727898 10.419688 8.651810 6.871308 48 H 7.041764 7.527665 8.575428 6.965461 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287125 6.820666 4.493862 4.968101 22 C 6.653916 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791934 1.469603 9.262374 9.160181 25 C 4.871493 4.318855 7.248285 5.537532 5.044199 26 C 9.122899 9.148623 2.509623 10.487859 10.513870 27 C 8.113227 7.573748 2.480287 9.413073 8.944096 28 C 10.318465 10.142675 3.778293 11.675635 11.520575 29 C 9.433837 8.741776 3.759709 10.716434 10.101466 30 C 10.463309 9.965840 4.270439 11.784954 11.338937 31 C 11.808579 11.183250 5.698990 13.115598 12.546377 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487856 3.620957 5.466216 5.743501 34 H 2.891718 4.126244 4.777536 4.168834 5.120368 35 H 4.553603 3.838185 4.086078 5.572327 4.988971 36 H 3.356486 2.997682 5.341056 4.137361 3.839469 37 H 4.534307 4.626661 4.294591 5.495210 5.570968 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665863 4.780482 7.093601 4.351205 5.340944 43 H 7.572332 8.327945 2.219236 8.914220 9.580806 44 H 5.757949 4.867453 7.953628 6.318820 5.497745 45 H 9.245009 9.539570 2.743362 10.613037 10.879459 46 H 7.351404 6.614995 2.666937 8.605747 7.973216 47 H 11.249325 11.172306 4.654271 12.615555 12.549178 48 H 9.774635 8.825235 4.627522 11.002005 10.151106 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816090 2.537486 9.796366 0.000000 25 C 2.088504 7.657096 5.589254 7.943983 0.000000 26 C 8.863032 3.026007 11.097040 1.402629 9.064702 27 C 7.977602 3.773732 9.755374 1.402182 7.751332 28 C 9.901506 4.408750 12.200887 2.424060 9.890138 29 C 9.114552 4.955440 10.989126 2.424701 8.696952 30 C 10.019969 5.215677 12.157199 2.801044 9.726766 31 C 11.246972 6.620590 13.427236 4.229613 10.804069 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816094 6.126253 4.646948 3.869983 34 H 2.644976 4.592445 5.110263 6.042219 4.134002 35 H 6.390870 4.862538 5.727414 4.886719 6.512242 36 H 6.128961 5.779472 4.315682 6.388860 6.559179 37 H 6.991045 4.636391 5.931115 5.351712 7.578699 38 H 3.677387 5.656741 5.119683 5.614995 3.141403 39 H 4.677424 7.270706 3.372761 7.413559 4.267017 40 H 5.003100 8.507865 2.161972 9.978242 6.284226 41 H 5.755407 9.427340 2.144303 9.832595 5.512392 42 H 1.081213 6.934016 5.131902 8.204511 3.148262 43 H 7.602780 1.080661 9.815387 2.947049 8.461790 44 H 3.134150 8.477143 6.176376 8.508761 1.081417 45 H 9.016609 2.729467 11.340671 2.164276 9.445042 46 H 7.369856 4.037325 8.850022 2.145964 7.037076 47 H 10.756231 5.069345 13.191303 3.407429 10.805165 48 H 9.440332 5.897364 11.142517 3.408302 8.796397 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724729 4.959260 6.826974 6.196997 7.035137 34 H 7.067265 6.504706 8.287816 7.812306 8.621893 35 H 6.224140 4.673013 7.163245 5.859135 7.011347 36 H 7.682970 6.353527 8.740565 7.592812 8.705899 37 H 6.511219 5.540285 7.606931 6.790533 7.733313 38 H 6.937299 5.272661 7.792669 6.348997 7.540688 39 H 8.799834 7.016091 9.685937 8.091642 9.375343 40 H 11.144916 10.237299 12.381623 11.568083 12.580704 41 H 11.211656 9.485833 12.145385 10.565211 11.855813 42 H 9.183100 8.526901 10.302002 9.719817 10.551035 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628664 8.166226 10.342522 8.990630 10.053505 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352651 3.259403 0.000000 34 H 9.983720 2.602147 1.779799 0.000000 35 H 8.252687 3.058808 4.254769 4.738209 0.000000 36 H 9.984342 2.498500 4.713485 4.524661 1.776397 37 H 9.041613 2.475764 4.854600 4.871503 1.774394 38 H 8.708381 4.031755 2.590986 3.460236 3.479937 39 H 10.524017 4.309879 4.524475 4.584989 3.530559 40 H 13.938090 4.492686 6.144220 4.648776 6.444193 41 H 13.000193 5.796711 6.597035 6.121140 5.549542 42 H 11.824328 4.890382 3.588089 2.544640 6.823656 43 H 6.630905 5.145044 4.654731 5.372545 5.919677 44 H 11.034038 6.955121 4.763839 5.186170 7.107921 45 H 4.580171 6.837144 5.914328 7.076186 6.693358 46 H 4.596625 5.569426 4.485437 6.007426 3.808811 47 H 2.673788 8.950454 7.708625 9.122301 8.185013 48 H 2.674431 8.045496 6.697155 8.343851 6.072735 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150827 4.694772 2.413517 0.000000 40 H 4.942853 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392824 7.164349 4.507443 5.345865 4.639840 43 H 6.815959 5.598575 6.650147 8.331180 9.347672 44 H 7.242555 8.325090 3.665314 4.650119 7.100203 45 H 7.997248 6.729849 7.455317 9.302927 11.181104 46 H 5.517868 4.921002 4.374450 6.001151 9.482347 47 H 9.728446 8.524103 8.818560 10.742197 13.283596 48 H 7.835682 7.198973 6.444944 8.069152 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649127 9.214048 2.256002 10.091542 0.000000 46 H 8.468162 7.982848 4.790298 7.426942 4.295989 47 H 13.195831 11.109436 4.703399 11.264572 2.453585 48 H 10.510210 10.134677 6.341535 8.971636 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335099602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3268 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000555 -0.000002741 -0.000001876 2 9 0.000000374 -0.000001980 -0.000000444 3 9 -0.000000273 0.000001262 0.000000404 4 8 -0.000000274 0.000001283 0.000000570 5 7 0.000000101 -0.000000844 0.000002658 6 7 0.000000033 -0.000000270 -0.000001260 7 7 -0.000000180 0.000000372 0.000003396 8 7 0.000000008 -0.000000914 0.000004814 9 7 -0.000000462 0.000002028 -0.000000681 10 6 0.000000020 0.000000091 0.000000154 11 6 0.000000164 -0.000000368 -0.000001355 12 6 0.000000186 -0.000001146 0.000001276 13 6 -0.000000098 0.000000398 0.000000193 14 6 -0.000000101 0.000000941 -0.000002435 15 6 0.000000325 -0.000000896 -0.000001540 16 6 0.000000203 -0.000000697 0.000000214 17 6 -0.000000409 0.000001750 0.000000500 18 6 0.000000216 -0.000001047 -0.000001584 19 6 0.000000065 -0.000000401 0.000000046 20 6 -0.000000386 0.000002073 0.000000627 21 6 0.000000165 -0.000001590 0.000003601 22 6 0.000000586 -0.000002454 -0.000001805 23 6 -0.000000216 0.000001004 0.000000255 24 6 0.000000187 -0.000000414 -0.000001296 25 6 -0.000000153 0.000000200 0.000004640 26 6 0.000000187 -0.000001218 -0.000001631 27 6 -0.000000227 0.000001004 -0.000000845 28 6 0.000000099 -0.000000663 -0.000001203 29 6 -0.000000515 0.000001675 -0.000000861 30 6 -0.000000260 0.000000841 -0.000000985 31 6 0.000000150 0.000001665 -0.000001038 32 1 0.000000264 -0.000001166 -0.000001728 33 1 0.000000217 -0.000001288 0.000001268 34 1 0.000000388 -0.000002176 0.000000917 35 1 -0.000000290 0.000001784 -0.000002114 36 1 -0.000000203 0.000001372 -0.000002389 37 1 -0.000000013 0.000000626 -0.000003538 38 1 -0.000000324 0.000001343 0.000001644 39 1 -0.000000531 0.000002574 0.000000776 40 1 0.000000234 -0.000001240 -0.000000180 41 1 -0.000000646 0.000003128 0.000000883 42 1 0.000000401 -0.000002598 0.000003256 43 1 0.000000725 -0.000003335 -0.000001974 44 1 -0.000000390 0.000001071 0.000005469 45 1 0.000000530 -0.000002294 -0.000002005 46 1 -0.000000279 0.000001631 -0.000000686 47 1 0.000000349 -0.000001171 -0.000001679 48 1 -0.000000503 0.000002794 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000045 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.73D-11 DEPred=-1.05D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.84105382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 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2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 -0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 -0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 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-3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.867810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704261 2.570931 2 9 0 -3.564823 -1.109980 1.739314 3 9 0 -6.999547 -1.094737 -1.432821 4 8 0 -0.861946 0.278062 -1.256847 5 7 0 -2.124840 2.034351 0.723228 6 7 0 1.547884 -1.024378 0.235686 7 7 0 -1.821425 2.733847 -0.390129 8 7 0 -3.503566 3.733394 0.726704 9 7 0 8.642975 0.946347 -1.673450 10 6 0 -1.552120 -0.212993 -0.137297 11 6 0 -0.886019 -1.565475 0.263602 12 6 0 -1.425662 0.802119 1.021572 13 6 0 -3.028446 -0.454671 -0.474031 14 6 0 -0.803083 -2.517109 -0.931020 15 6 0 0.477279 -1.386071 0.874184 16 6 0 -3.962272 -0.887629 0.467559 17 6 0 -3.505736 -0.250993 -1.770247 18 6 0 2.648437 -0.970082 1.060243 19 6 0 -5.297761 -1.109812 0.177559 20 6 0 -4.837582 -0.460834 -2.112657 21 6 0 -3.129652 2.640728 1.372345 22 6 0 2.400716 -1.306929 2.367883 23 6 0 -5.712828 -0.887150 -1.126578 24 6 0 3.943319 -0.567491 0.493733 25 6 0 -2.678054 3.740845 -0.344528 26 6 0 5.121897 -0.592279 1.253802 27 6 0 4.010129 -0.145469 -0.841763 28 6 0 6.330841 -0.203753 0.702292 29 6 0 5.214304 0.244703 -1.404718 30 6 0 6.383950 0.218547 -0.633791 31 6 0 7.629341 0.619717 -1.207271 32 1 0 -1.530001 -2.010451 1.028565 33 1 0 -0.367226 1.031189 1.170266 34 1 0 -1.840328 0.404099 1.947704 35 1 0 -0.145414 -2.104231 -1.697317 36 1 0 -1.793418 -2.677844 -1.364695 37 1 0 -0.405309 -3.484078 -0.612444 38 1 0 -1.056705 1.232903 -1.319135 39 1 0 -2.797716 0.074424 -2.524079 40 1 0 -5.986096 -1.444435 0.944384 41 1 0 -5.195995 -0.299735 -3.123041 42 1 0 -3.543997 2.261828 2.296345 43 1 0 3.083540 -1.339276 3.204861 44 1 0 -2.698151 4.503505 -1.110953 45 1 0 5.101942 -0.923792 2.286698 46 1 0 3.099303 -0.127474 -1.429594 47 1 0 7.236926 -0.227529 1.298189 48 1 0 5.255656 0.571149 -2.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064530 3.604552 6.180818 2.932601 0.000000 6 N 2.560083 5.329916 8.709044 3.119502 4.804417 7 N 5.922087 4.727469 6.523665 2.775369 1.349415 8 N 7.145105 4.948474 6.340053 4.780371 2.188069 9 N 9.346512 12.841564 15.776958 9.537489 11.084839 10 C 3.853954 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361971 2.389765 3.834668 12 C 3.662113 2.957581 6.378895 2.404912 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915733 4.091199 6.377391 2.814713 5.019897 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251824 9.965666 4.387433 5.650165 19 C 6.530193 2.332842 2.342995 4.864172 4.500105 20 C 7.395311 4.108404 2.353318 4.133286 4.650501 21 C 5.946303 3.793659 6.066197 4.199682 1.341154 22 C 1.711045 6.001795 10.141761 5.127946 5.860861 23 C 7.489517 3.588442 1.338851 4.990565 4.983032 24 C 3.976363 7.630069 11.123664 5.183634 6.606421 25 C 7.063492 5.353434 6.575906 4.015151 2.087647 26 C 4.700493 8.715666 12.425772 6.547307 7.726311 27 C 4.971125 8.060530 11.066320 4.908034 6.696168 28 C 6.074674 9.991038 13.529664 7.470380 8.746890 29 C 6.288425 9.423013 12.287109 6.078141 7.848186 30 C 6.761767 10.313811 13.471494 7.272878 8.805575 31 C 8.186359 11.703996 14.730736 8.498302 10.043508 32 H 2.768741 2.335919 6.067363 3.302529 4.099693 33 H 3.269592 3.890122 7.435275 2.588982 2.072530 34 H 3.396700 2.304288 6.347597 3.352948 2.058642 35 H 4.379232 4.948872 6.933122 2.526411 5.187006 36 H 4.785423 3.902684 5.441934 3.101073 5.164692 37 H 3.825412 4.598874 7.061583 3.844148 5.932442 38 H 5.198045 4.597159 6.383432 0.976490 2.440180 39 H 6.457644 4.490856 4.495906 2.322616 3.852153 40 H 6.933471 2.570280 2.607772 5.836893 5.201938 41 H 8.350779 5.192275 2.596473 4.753999 5.447361 42 H 5.850984 3.417573 6.092129 4.873797 2.130833 43 H 2.446577 6.811838 11.101196 6.171669 6.683344 44 H 7.998414 6.355026 7.067243 4.609479 3.128838 45 H 4.431603 8.686030 12.661362 7.040535 7.963757 46 H 4.900506 7.444318 10.145066 3.985699 6.049776 47 H 6.774614 10.846709 14.521971 8.507383 9.648282 48 H 7.112146 9.903580 12.408727 6.237562 8.161433 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607159 10.693256 12.691210 0.000000 10 C 3.226063 2.969901 4.486492 10.375152 0.000000 11 C 2.493481 4.448203 5.928239 10.043064 1.560005 12 C 3.577105 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410364 4.382623 11.816240 1.533407 14 C 3.019353 5.376069 7.007813 10.088346 2.549510 15 C 1.297959 4.884285 6.486739 8.866183 2.552972 16 C 5.516728 4.293477 4.650959 12.916642 2.574844 17 C 5.491900 3.694712 4.702138 12.207955 2.546485 18 C 1.376248 5.983505 7.751198 6.861506 4.433053 19 C 6.846425 5.213530 5.193971 14.212605 3.864356 20 C 6.826893 4.719140 5.237662 13.560917 3.841579 21 C 6.050152 2.196917 1.323096 12.277725 3.593237 22 C 2.313746 6.462272 7.934662 7.770162 4.805989 23 C 7.388676 5.366283 5.446551 14.482743 4.329510 24 C 2.452231 6.701664 8.602789 5.392138 5.542897 25 C 6.395510 1.322852 1.352428 11.736309 4.116249 26 C 3.741234 7.872441 9.663740 4.830545 6.827994 27 C 2.827725 6.519314 8.600075 4.831876 5.607089 28 C 4.875226 8.733975 10.593266 3.508966 7.927551 29 C 4.212377 7.531713 9.628872 3.510029 6.899299 30 C 5.068371 8.585702 10.581496 2.591096 7.963287 31 C 6.462916 9.718756 11.720787 1.162525 9.281027 32 H 3.327818 4.960441 6.080940 10.933113 2.142563 33 H 2.960818 2.729207 4.163566 9.448684 2.159093 34 H 4.056049 3.300537 3.916811 11.104343 2.193421 35 H 2.787444 5.284387 7.157578 9.302815 2.826529 36 H 4.057027 5.498814 6.957192 11.052076 2.764094 37 H 3.253370 6.381019 7.967711 10.130441 3.498705 38 H 3.781094 1.923715 4.052781 9.710378 1.932044 39 H 5.263830 3.546747 4.945086 11.505356 2.707553 40 H 7.578889 6.048425 5.746325 15.052528 4.727222 41 H 7.568756 5.297089 5.826747 13.970366 4.711690 42 H 6.400993 3.226019 2.151956 12.884566 4.001866 43 H 3.357589 7.319355 8.675437 7.741402 5.824764 44 H 7.099277 2.102362 2.149127 11.899198 4.950429 45 H 4.104643 8.275067 9.908468 5.631972 7.117410 46 H 2.446322 5.786294 7.946936 5.651978 4.828361 47 H 5.842010 9.678527 11.461835 3.490788 8.905513 48 H 4.841939 7.678413 9.835754 3.492843 7.228836 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485911 17 C 3.567537 3.637307 1.396233 3.625455 4.913840 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166443 21 C 4.894419 2.531227 3.605668 6.109149 5.428924 22 C 3.911198 4.571849 6.186972 4.755168 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524523 24 C 4.936743 5.566004 7.039517 5.325341 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166251 6.698418 8.332612 6.601803 4.727229 27 C 5.216370 5.823896 7.054954 5.366531 4.118811 28 C 7.357296 7.827967 9.436258 7.675428 5.974246 29 C 6.578295 7.091314 8.324556 6.637841 5.503837 30 C 7.539263 8.004425 9.437793 7.695817 6.303773 31 C 8.913466 9.327062 10.736870 9.001208 7.714119 32 H 1.094479 2.814513 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761544 1.089995 2.830885 4.230412 3.119047 35 H 2.164245 4.180701 3.539683 1.090966 2.741555 36 H 2.170735 4.235522 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718577 38 H 3.219489 2.408446 2.729445 3.778564 3.744700 39 H 3.756996 3.870880 2.129760 3.637642 4.940327 40 H 5.146737 5.084340 3.426255 5.615282 6.464019 41 H 5.625597 5.710281 3.426299 5.386964 7.024526 42 H 5.083811 2.871087 3.914096 6.384883 5.612518 43 H 4.945662 5.448415 7.188404 5.796434 3.496690 44 H 6.481183 4.457258 5.009818 7.274110 6.979343 45 H 6.352980 6.869420 8.599123 6.910983 4.857614 46 H 4.562625 5.229499 6.210432 4.602993 3.710319 47 H 8.297150 8.727951 10.419704 8.651779 6.871305 48 H 7.041769 7.527631 8.575410 6.965490 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287117 6.820679 4.493858 4.968093 22 C 6.653920 7.288710 1.372863 8.006430 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262377 9.160177 25 C 4.871496 4.318854 7.248291 5.537536 5.044199 26 C 9.122912 9.148628 2.509622 10.487869 10.513873 27 C 8.113218 7.573734 2.480287 9.413065 8.944083 28 C 10.318477 10.142679 3.778292 11.675645 11.520577 29 C 9.433830 8.741763 3.759709 10.716427 10.101453 30 C 10.463312 9.965836 4.270439 11.784956 11.338931 31 C 11.808583 11.183247 5.698990 13.115600 12.546372 32 H 2.737042 3.851308 4.306125 3.966280 4.817538 33 H 4.135217 4.487856 3.620968 5.466217 5.743500 34 H 2.891718 4.126243 4.777549 4.168834 5.120367 35 H 4.553594 3.838174 4.086079 5.572316 4.988958 36 H 3.356479 2.997684 5.341054 4.137353 3.839467 37 H 4.534308 4.626662 4.294581 5.495210 5.570968 38 H 4.016373 2.898827 4.923684 5.070992 4.218228 39 H 3.351364 1.084183 6.602949 3.866716 2.148679 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665855 4.780471 7.093619 4.351195 5.340931 43 H 7.572336 8.327942 2.219235 8.914226 9.580805 44 H 5.757953 4.867454 7.953631 6.318826 5.497748 45 H 9.245029 9.539580 2.743360 10.613053 10.879466 46 H 7.351385 6.614971 2.666938 8.605731 7.973195 47 H 11.249343 11.172316 4.654271 12.615570 12.549184 48 H 9.774621 8.825215 4.627522 11.001992 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036203 8.844041 0.000000 24 C 7.816108 2.537485 9.796364 0.000000 25 C 2.088504 7.657094 5.589257 7.943992 0.000000 26 C 8.863094 3.026008 11.097045 1.402628 9.064758 27 C 7.977571 3.773728 9.755363 1.402182 7.751288 28 C 9.901564 4.408750 12.200892 2.424060 9.890191 29 C 9.114528 4.955437 10.989116 2.424701 8.696914 30 C 10.019988 5.215676 12.157197 2.801044 9.726776 31 C 11.246992 6.620589 13.427234 4.229614 10.804080 32 H 4.930571 4.211799 4.837612 5.685543 6.023355 33 H 3.203506 3.816095 6.126253 4.646963 3.869982 34 H 2.644977 4.592453 5.110263 6.042234 4.134003 35 H 6.390864 4.862542 5.727402 4.886717 6.512236 36 H 6.128957 5.779473 4.315676 6.388857 6.559183 37 H 6.991044 4.636389 5.931116 5.351698 7.578698 38 H 3.677383 5.656731 5.119686 5.614993 3.141401 39 H 4.677416 7.270703 3.372761 7.413554 4.267013 40 H 5.003097 8.507871 2.161973 9.978246 6.284231 41 H 5.755397 9.427338 2.144303 9.832589 5.512391 42 H 1.081213 6.934029 5.131890 8.204532 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461782 44 H 3.134151 8.477139 6.176381 8.508768 1.081417 45 H 9.016706 2.729470 11.340681 2.164275 9.445132 46 H 7.369781 4.037321 8.850004 2.145964 7.036981 47 H 10.756316 5.069347 13.191312 3.407429 10.805246 48 H 9.440277 5.897360 11.142501 3.408302 8.796323 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716597 3.717229 2.451660 2.451943 1.428571 32 H 6.805122 6.137534 8.072388 7.516131 8.388234 33 H 5.724779 4.959236 6.827019 6.196981 7.035153 34 H 7.067308 6.504691 8.287855 7.812296 8.621908 35 H 6.224120 4.673036 7.163227 5.859154 7.011346 36 H 7.682948 6.353546 8.740547 7.592829 8.705897 37 H 6.511173 5.540306 7.606891 6.790549 7.733299 38 H 6.937320 5.272628 7.792689 6.348970 7.540687 39 H 8.799837 7.016074 9.685939 8.091626 9.375337 40 H 11.144927 10.237292 12.381633 11.568078 12.580706 41 H 11.211656 9.485819 12.145384 10.565196 11.855805 42 H 9.183166 8.526877 10.302064 9.719799 10.551058 43 H 2.918824 4.319596 4.254084 5.319526 5.296675 44 H 9.628719 8.166177 10.342574 8.990586 10.053512 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146710 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352668 3.259402 0.000000 34 H 9.983736 2.602147 1.779799 0.000000 35 H 8.252687 3.058808 4.254773 4.738210 0.000000 36 H 9.984341 2.498498 4.713489 4.524661 1.776397 37 H 9.041601 2.475767 4.854601 4.871505 1.774393 38 H 8.708381 4.031755 2.590982 3.460234 3.479934 39 H 10.524012 4.309882 4.524474 4.584988 3.530549 40 H 13.938094 4.492688 6.144220 4.648776 6.444182 41 H 13.000185 5.796714 6.597034 6.121138 5.549528 42 H 11.824353 4.890380 3.588092 2.544641 6.823648 43 H 6.630902 5.145046 4.654726 5.372549 5.919684 44 H 11.034046 6.955123 4.763837 5.186171 7.107916 45 H 4.580173 6.837133 5.914404 7.076251 6.693322 46 H 4.596625 5.569434 4.485375 6.007384 3.808862 47 H 2.673789 8.950447 7.708687 9.122355 8.184987 48 H 2.674431 8.045502 6.697118 8.343824 6.072769 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979794 4.813901 0.000000 39 H 3.150835 4.694774 2.413520 0.000000 40 H 4.942842 6.142397 6.049012 4.950044 0.000000 41 H 4.508294 6.276449 4.768310 2.500099 4.298667 42 H 6.392816 7.164347 4.507439 5.345855 4.639831 43 H 6.815961 5.598577 6.650134 8.331175 9.347680 44 H 7.242561 8.325090 3.665313 4.650118 7.100210 45 H 7.997210 6.729777 7.455354 9.302935 11.181121 46 H 5.517909 4.921059 4.374383 6.001124 9.482332 47 H 9.728418 8.524047 8.818592 10.742204 13.283612 48 H 7.835712 7.199010 6.444899 8.069130 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217753 0.000000 43 H 10.472521 7.597210 0.000000 44 H 5.775711 4.165363 9.283981 0.000000 45 H 11.649130 9.214149 2.256014 10.091632 0.000000 46 H 8.468141 7.982782 4.790291 7.426841 4.295988 47 H 13.195833 11.109524 4.703402 11.264653 2.453587 48 H 10.510190 10.134630 6.341527 8.971553 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335217321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3361 2814. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000605 -0.000002932 -0.000002050 2 9 0.000000446 -0.000002009 -0.000000287 3 9 -0.000000143 0.000001270 0.000000449 4 8 -0.000000146 0.000001241 0.000000483 5 7 0.000000101 -0.000001054 0.000002830 6 7 0.000000469 -0.000000215 -0.000001618 7 7 0.000000104 0.000000156 0.000003223 8 7 -0.000000148 -0.000000984 0.000004765 9 7 -0.000000217 0.000002145 -0.000000805 10 6 -0.000000050 0.000000017 0.000000227 11 6 -0.000000110 -0.000000305 -0.000001348 12 6 0.000000138 -0.000001097 0.000001301 13 6 -0.000000155 0.000000384 0.000000069 14 6 -0.000000072 0.000000787 -0.000002535 15 6 -0.000000002 -0.000000879 -0.000001033 16 6 -0.000000242 -0.000000682 -0.000000215 17 6 -0.000000220 0.000001716 0.000000771 18 6 -0.000000033 -0.000001164 -0.000001463 19 6 0.000000481 -0.000000365 0.000000259 20 6 -0.000000580 0.000002041 0.000000673 21 6 0.000000294 -0.000001368 0.000003481 22 6 0.000000601 -0.000002347 -0.000001678 23 6 -0.000000339 0.000001016 0.000000195 24 6 0.000000124 -0.000000373 -0.000001336 25 6 -0.000000435 0.000000369 0.000005062 26 6 0.000000551 -0.000001176 -0.000001502 27 6 -0.000000095 0.000001113 -0.000001280 28 6 0.000000277 -0.000000462 -0.000001597 29 6 -0.000000066 0.000001620 -0.000000578 30 6 0.000000002 0.000000969 -0.000001189 31 6 -0.000000983 0.000001234 -0.000000484 32 1 0.000000370 -0.000001105 -0.000001747 33 1 0.000000196 -0.000001299 0.000001267 34 1 0.000000410 -0.000002122 0.000000868 35 1 -0.000000266 0.000001809 -0.000002125 36 1 -0.000000136 0.000001421 -0.000002340 37 1 -0.000000053 0.000000637 -0.000003505 38 1 -0.000000368 0.000001471 0.000001528 39 1 -0.000000492 0.000002577 0.000000768 40 1 0.000000198 -0.000001239 -0.000000240 41 1 -0.000000682 0.000003139 0.000000793 42 1 0.000000445 -0.000002521 0.000003195 43 1 0.000000723 -0.000003326 -0.000002015 44 1 -0.000000334 0.000001012 0.000005450 45 1 0.000000496 -0.000002283 -0.000001946 46 1 -0.000000281 0.000001581 -0.000000663 47 1 0.000000200 -0.000001152 -0.000001682 48 1 -0.000000581 0.000002731 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005450 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000088 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= 9.28D-11 DEPred=-1.87D-11 R=-4.97D+00 Trust test=-4.97D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.40803969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45831 0.54169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 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-0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.810735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704288 2.570920 2 9 0 -3.564819 -1.109977 1.739314 3 9 0 -6.999553 -1.094724 -1.432810 4 8 0 -0.861947 0.278059 -1.256854 5 7 0 -2.124831 2.034348 0.723230 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821421 2.733844 -0.390129 8 7 0 -3.503553 3.733395 0.726715 9 7 0 8.642970 0.946364 -1.673440 10 6 0 -1.552119 -0.212996 -0.137303 11 6 0 -0.886021 -1.565479 0.263594 12 6 0 -1.425655 0.802114 1.021568 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803086 -2.517112 -0.931030 15 6 0 0.477277 -1.386080 0.874178 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505740 -0.250990 -1.770247 18 6 0 2.648435 -0.970090 1.060240 19 6 0 -5.297761 -1.109804 0.177564 20 6 0 -4.837587 -0.460827 -2.112653 21 6 0 -3.129636 2.640728 1.372354 22 6 0 2.400714 -1.306950 2.367876 23 6 0 -5.712832 -0.887140 -1.126572 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678048 3.740844 -0.344522 26 6 0 5.121887 -0.592242 1.253815 27 6 0 4.010134 -0.145501 -0.841773 28 6 0 6.330831 -0.203712 0.702307 29 6 0 5.214308 0.244675 -1.404725 30 6 0 6.383947 0.218555 -0.633786 31 6 0 7.629337 0.619730 -1.207263 32 1 0 -1.530004 -2.010455 1.028556 33 1 0 -0.367217 1.031181 1.170258 34 1 0 -1.840319 0.404093 1.947700 35 1 0 -0.145412 -2.104237 -1.697323 36 1 0 -1.793421 -2.677839 -1.364708 37 1 0 -0.405321 -3.484085 -0.612454 38 1 0 -1.056708 1.232900 -1.319143 39 1 0 -2.797720 0.074424 -2.524081 40 1 0 -5.986096 -1.444425 0.944391 41 1 0 -5.196003 -0.299728 -3.123036 42 1 0 -3.543976 2.261830 2.296357 43 1 0 3.083539 -1.339308 3.204854 44 1 0 -2.698148 4.503504 -1.110947 45 1 0 5.101927 -0.923726 2.286720 46 1 0 3.099312 -0.127534 -1.429613 47 1 0 7.236910 -0.227458 1.298214 48 1 0 5.255665 0.571096 -2.438482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601773 4.267222 6.291716 0.000000 5 N 5.064539 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119502 4.804408 7 N 5.922099 4.727465 6.523661 2.775370 1.349415 8 N 7.145113 4.948470 6.340054 4.780374 2.188069 9 N 9.346512 12.841556 15.776960 9.537486 11.084822 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915727 4.091202 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793657 6.066202 4.199685 1.341154 22 C 1.711045 6.001790 10.141759 5.127951 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123665 5.183635 6.606409 25 C 7.063503 5.353429 6.575902 4.015153 2.087647 26 C 4.700494 8.715654 12.425769 6.547301 7.726281 27 C 4.971126 8.060530 11.066325 4.908042 6.696175 28 C 6.074675 9.991026 13.529662 7.470374 8.746861 29 C 6.288426 9.423011 12.287114 6.078146 7.848190 30 C 6.761767 10.313804 13.471495 7.272876 8.805560 31 C 8.186359 11.703988 14.730737 8.498300 10.043492 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269604 3.890121 7.435275 2.588982 2.072531 34 H 3.396705 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933133 2.526415 5.187009 36 H 4.785420 3.902691 5.441938 3.101066 5.164690 37 H 3.825404 4.598873 7.061581 3.844150 5.932442 38 H 5.198057 4.597157 6.383428 0.976490 2.440183 39 H 6.457647 4.490856 4.495906 2.322617 3.852156 40 H 6.933468 2.570280 2.607771 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417574 6.092138 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171676 6.683347 44 H 7.998425 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686014 12.661357 7.040526 7.963714 46 H 4.900507 7.444323 10.145075 3.985716 6.049805 47 H 6.774614 10.846694 14.521967 8.507374 9.648241 48 H 7.112147 9.903582 12.408735 6.237572 8.161449 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956618 2.253001 0.000000 9 N 7.607158 10.693243 12.691190 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577096 2.425098 3.605136 10.424063 1.545775 13 C 4.665946 3.410362 4.382625 11.816237 1.533408 14 C 3.019357 5.376069 7.007815 10.088351 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650957 12.916638 2.574844 17 C 5.491901 3.694711 4.702142 12.207956 2.546485 18 C 1.376248 5.983503 7.751190 6.861506 4.433052 19 C 6.846423 5.213525 5.193970 14.212602 3.864356 20 C 6.826895 4.719138 5.237667 13.560919 3.841579 21 C 6.050142 2.196917 1.323096 12.277703 3.593239 22 C 2.313746 6.462278 7.934662 7.770162 4.805991 23 C 7.388677 5.366279 5.446552 14.482744 4.329510 24 C 2.452232 6.701658 8.602776 5.392138 5.542894 25 C 6.395504 1.322853 1.352428 11.736294 4.116249 26 C 3.741236 7.872415 9.663704 4.830544 6.827986 27 C 2.827723 6.519328 8.600086 4.831875 5.607093 28 C 4.875227 8.733949 10.593230 3.508965 7.927543 29 C 4.212376 7.531723 9.628879 3.510029 6.899301 30 C 5.068371 8.585692 10.581479 2.591095 7.963282 31 C 6.462915 9.718745 11.720768 1.162525 9.281022 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960806 2.729208 4.163567 9.448666 2.159093 34 H 4.056038 3.300537 3.916810 11.104326 2.193421 35 H 2.787444 5.284391 7.157585 9.302817 2.826532 36 H 4.057029 5.498808 6.957192 11.052078 2.764092 37 H 3.253381 6.381019 7.967711 10.130456 3.498705 38 H 3.781095 1.923717 4.052785 9.710375 1.932044 39 H 5.263832 3.546748 4.945092 11.505358 2.707553 40 H 7.578887 6.048420 5.746322 15.052524 4.727222 41 H 7.568758 5.297088 5.826753 13.970371 4.711690 42 H 6.400982 3.226019 2.151955 12.884541 4.001869 43 H 3.357589 7.319365 8.675441 7.741403 5.824767 44 H 7.099273 2.102362 2.149127 11.899185 4.950428 45 H 4.104647 8.275028 9.908415 5.631971 7.117398 46 H 2.446319 5.786331 7.946971 5.651978 4.828373 47 H 5.842011 9.678490 11.461785 3.490787 8.905501 48 H 4.841937 7.678436 9.835777 3.492843 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443017 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176934 6.524522 24 C 4.936744 5.565993 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698393 8.332606 6.601816 4.727230 27 C 5.216369 5.823900 7.054959 5.366525 4.118810 28 C 7.357298 7.827943 9.436252 7.675441 5.974247 29 C 6.578294 7.091314 8.324559 6.637837 5.503837 30 C 7.539264 8.004412 9.437791 7.695821 6.303773 31 C 8.913466 9.327048 10.736867 9.001213 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084340 3.426256 5.615287 6.464018 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352984 6.869386 8.599114 6.911004 4.857617 46 H 4.562622 5.229518 6.210442 4.602976 3.710318 47 H 8.297153 8.727920 10.419695 8.651797 6.871306 48 H 7.041767 7.527639 8.575417 6.965480 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287124 6.820669 4.493860 4.968100 22 C 6.653918 7.288712 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791933 1.469603 9.262374 9.160179 25 C 4.871492 4.318855 7.248287 5.537532 5.044199 26 C 9.122904 9.148626 2.509623 10.487862 10.513872 27 C 8.113221 7.573741 2.480287 9.413068 8.944090 28 C 10.318470 10.142677 3.778293 11.675638 11.520577 29 C 9.433831 8.741769 3.759709 10.716429 10.101460 30 C 10.463309 9.965837 4.270439 11.784953 11.338934 31 C 11.808579 11.183248 5.698989 13.115597 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620959 5.466217 5.743501 34 H 2.891718 4.126245 4.777538 4.168834 5.120369 35 H 4.553602 3.838183 4.086077 5.572325 4.988969 36 H 3.356484 2.997681 5.341055 4.137359 3.839467 37 H 4.534307 4.626661 4.294589 5.495208 5.570967 38 H 4.016371 2.898824 4.923688 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780480 7.093605 4.351202 5.340942 43 H 7.572334 8.327945 2.219235 8.914222 9.580807 44 H 5.757948 4.867453 7.953629 6.318819 5.497745 45 H 9.245018 9.539575 2.743361 10.613044 10.879463 46 H 7.351393 6.614982 2.666938 8.605738 7.973205 47 H 11.249332 11.172311 4.654271 12.615561 12.549182 48 H 9.774626 8.825224 4.627522 11.001997 10.151097 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816093 2.537485 9.796365 0.000000 25 C 2.088504 7.657098 5.589254 7.943984 0.000000 26 C 8.863057 3.026007 11.097042 1.402629 9.064728 27 C 7.977578 3.773730 9.755368 1.402182 7.751304 28 C 9.901528 4.408749 12.200889 2.424060 9.890160 29 C 9.114530 4.955438 10.989120 2.424701 8.696925 30 C 10.019969 5.215676 12.157198 2.801043 9.726764 31 C 11.246971 6.620589 13.427235 4.229613 10.804066 32 H 4.930571 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646949 3.869983 34 H 2.644976 4.592448 5.110264 6.042220 4.134002 35 H 6.390870 4.862537 5.727412 4.886718 6.512242 36 H 6.128959 5.779472 4.315680 6.388860 6.559179 37 H 6.991044 4.636390 5.931114 5.351711 7.578699 38 H 3.677387 5.656741 5.119682 5.614995 3.141403 39 H 4.677423 7.270706 3.372761 7.413557 4.267017 40 H 5.003098 8.507867 2.161972 9.978243 6.284226 41 H 5.755405 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131899 8.204514 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461790 44 H 3.134150 8.477144 6.176376 8.508762 1.081417 45 H 9.016654 2.729469 11.340676 2.164275 9.445086 46 H 7.369810 4.037323 8.850013 2.145964 7.037021 47 H 10.756267 5.069346 13.191307 3.407429 10.805202 48 H 9.440293 5.897362 11.142509 3.408302 8.796350 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724749 4.959239 6.826990 6.196980 7.035137 34 H 7.067281 6.504691 8.287830 7.812293 8.621893 35 H 6.224129 4.673026 7.163236 5.859146 7.011347 36 H 7.682960 6.353538 8.740557 7.592823 8.705900 37 H 6.511201 5.540304 7.606917 6.790550 7.733314 38 H 6.937311 5.272642 7.792679 6.348980 7.540686 39 H 8.799836 7.016082 9.685938 8.091634 9.375340 40 H 11.144920 10.237294 12.381626 11.568079 12.580703 41 H 11.211657 9.485827 12.145386 10.565205 11.855810 42 H 9.183126 8.526879 10.302024 9.719797 10.551035 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628690 8.166195 10.342545 8.990600 10.053502 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352651 3.259402 0.000000 34 H 9.983720 2.602146 1.779799 0.000000 35 H 8.252688 3.058808 4.254770 4.738209 0.000000 36 H 9.984343 2.498500 4.713485 4.524661 1.776397 37 H 9.041615 2.475764 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479937 39 H 10.524014 4.309879 4.524475 4.584990 3.530558 40 H 13.938090 4.492687 6.144220 4.648776 6.444191 41 H 13.000190 5.796711 6.597035 6.121140 5.549540 42 H 11.824329 4.890380 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654731 5.372547 5.919677 44 H 11.034034 6.955120 4.763839 5.186170 7.107921 45 H 4.580172 6.837139 5.914363 7.076215 6.693338 46 H 4.596625 5.569430 4.485396 6.007397 3.808840 47 H 2.673788 8.950451 7.708651 9.122323 8.185000 48 H 2.674431 8.045500 6.697126 8.343829 6.072755 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813903 0.000000 39 H 3.150828 4.694772 2.413517 0.000000 40 H 4.942850 6.142396 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507443 5.345864 4.639837 43 H 6.815960 5.598575 6.650146 8.331179 9.347675 44 H 7.242556 8.325090 3.665314 4.650120 7.100202 45 H 7.997229 6.729816 7.455338 9.302932 11.181111 46 H 5.517890 4.921040 4.374413 6.001137 9.482338 47 H 9.728433 8.524081 8.818577 10.742201 13.283602 48 H 7.835700 7.199002 6.444917 8.069141 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283991 0.000000 45 H 11.649130 9.214093 2.256007 10.091587 0.000000 46 H 8.468152 7.982806 4.790294 7.426884 4.295988 47 H 13.195833 11.109471 4.703400 11.264610 2.453586 48 H 10.510201 10.134642 6.341531 8.971585 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335879213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2335 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000569 -0.000002708 -0.000001906 2 9 0.000000416 -0.000002005 -0.000000306 3 9 -0.000000252 0.000001269 0.000000403 4 8 -0.000000322 0.000001324 0.000000597 5 7 0.000000149 -0.000000771 0.000002548 6 7 0.000000002 -0.000000258 -0.000001277 7 7 -0.000000292 0.000000347 0.000003547 8 7 -0.000000084 -0.000000768 0.000004822 9 7 -0.000000300 0.000002079 -0.000000752 10 6 0.000000015 0.000000088 0.000000213 11 6 0.000000140 -0.000000316 -0.000001362 12 6 0.000000186 -0.000001129 0.000001257 13 6 -0.000000054 0.000000387 0.000000206 14 6 -0.000000104 0.000000960 -0.000002409 15 6 0.000000238 -0.000000946 -0.000001544 16 6 0.000000174 -0.000000649 -0.000000039 17 6 -0.000000366 0.000001753 0.000000567 18 6 0.000000306 -0.000001030 -0.000001552 19 6 0.000000016 -0.000000405 0.000000014 20 6 -0.000000407 0.000002068 0.000000625 21 6 0.000000270 -0.000001785 0.000003636 22 6 0.000000549 -0.000002484 -0.000001784 23 6 -0.000000226 0.000000982 0.000000316 24 6 0.000000125 -0.000000416 -0.000001368 25 6 -0.000000016 0.000000135 0.000004515 26 6 0.000000313 -0.000001177 -0.000001644 27 6 -0.000000148 0.000001022 -0.000000886 28 6 0.000000184 -0.000000513 -0.000001621 29 6 -0.000000181 0.000001666 -0.000000666 30 6 -0.000000032 0.000000893 -0.000001037 31 6 -0.000000592 0.000001432 -0.000000710 32 1 0.000000285 -0.000001179 -0.000001742 33 1 0.000000169 -0.000001290 0.000001270 34 1 0.000000404 -0.000002162 0.000000910 35 1 -0.000000291 0.000001777 -0.000002121 36 1 -0.000000198 0.000001365 -0.000002396 37 1 -0.000000005 0.000000614 -0.000003548 38 1 -0.000000294 0.000001301 0.000001638 39 1 -0.000000549 0.000002573 0.000000775 40 1 0.000000249 -0.000001239 -0.000000182 41 1 -0.000000642 0.000003133 0.000000880 42 1 0.000000370 -0.000002601 0.000003293 43 1 0.000000742 -0.000003332 -0.000001959 44 1 -0.000000407 0.000001102 0.000005467 45 1 0.000000508 -0.000002315 -0.000001950 46 1 -0.000000309 0.000001627 -0.000000688 47 1 0.000000245 -0.000001185 -0.000001684 48 1 -0.000000550 0.000002765 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005467 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000039 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= -5.64D-11 DEPred=-1.81D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.02754937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56036 0.43964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 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0.00000 -0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.357456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704276 2.570926 2 9 0 -3.564822 -1.109978 1.739314 3 9 0 -6.999549 -1.094731 -1.432818 4 8 0 -0.861946 0.278061 -1.256850 5 7 0 -2.124835 2.034350 0.723230 6 7 0 1.547883 -1.024378 0.235684 7 7 0 -1.821423 2.733845 -0.390128 8 7 0 -3.503561 3.733394 0.726711 9 7 0 8.642972 0.946355 -1.673446 10 6 0 -1.552119 -0.212994 -0.137300 11 6 0 -0.886020 -1.565476 0.263599 12 6 0 -1.425659 0.802117 1.021571 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803085 -2.517111 -0.931024 15 6 0 0.477278 -1.386075 0.874182 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505737 -0.250991 -1.770248 18 6 0 2.648436 -0.970086 1.060242 19 6 0 -5.297761 -1.109808 0.177560 20 6 0 -4.837583 -0.460830 -2.112656 21 6 0 -3.129644 2.640728 1.372351 22 6 0 2.400716 -1.306940 2.367879 23 6 0 -5.712829 -0.887145 -1.126577 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678052 3.740844 -0.344523 26 6 0 5.121892 -0.592259 1.253809 27 6 0 4.010132 -0.145486 -0.841769 28 6 0 6.330836 -0.203731 0.702299 29 6 0 5.214306 0.244687 -1.404723 30 6 0 6.383948 0.218550 -0.633789 31 6 0 7.629338 0.619722 -1.207268 32 1 0 -1.530002 -2.010452 1.028562 33 1 0 -0.367222 1.031185 1.170263 34 1 0 -1.840324 0.404096 1.947703 35 1 0 -0.145411 -2.104236 -1.697318 36 1 0 -1.793420 -2.677840 -1.364701 37 1 0 -0.405317 -3.484082 -0.612446 38 1 0 -1.056707 1.232902 -1.319140 39 1 0 -2.797716 0.074425 -2.524080 40 1 0 -5.986096 -1.444430 0.944385 41 1 0 -5.195998 -0.299731 -3.123040 42 1 0 -3.543986 2.261829 2.296352 43 1 0 3.083541 -1.339293 3.204857 44 1 0 -2.698151 4.503504 -1.110948 45 1 0 5.101935 -0.923756 2.286709 46 1 0 3.099308 -0.127506 -1.429604 47 1 0 7.236918 -0.227491 1.298201 48 1 0 5.255661 0.571120 -2.438476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433144 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119501 4.804412 7 N 5.922095 4.727466 6.523663 2.775370 1.349415 8 N 7.145111 4.948471 6.340054 4.780373 2.188069 9 N 9.346511 12.841560 15.776957 9.537485 11.084830 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091200 6.377392 2.814714 5.019898 15 C 1.747558 4.142856 7.830075 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251822 9.965666 4.387433 5.650162 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001794 10.141761 5.127948 5.860862 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123664 5.183633 6.606415 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715661 12.425770 6.547303 7.726295 27 C 4.971126 8.060531 11.066322 4.908037 6.696173 28 C 6.074674 9.991033 13.529663 7.470375 8.746875 29 C 6.288425 9.423013 12.287110 6.078143 7.848189 30 C 6.761766 10.313807 13.471494 7.272876 8.805568 31 C 8.186358 11.703991 14.730735 8.498299 10.043500 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269599 3.890121 7.435275 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948874 6.933128 2.526415 5.187009 36 H 4.785421 3.902687 5.441935 3.101069 5.164690 37 H 3.825406 4.598871 7.061579 3.844150 5.932442 38 H 5.198053 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933471 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417574 6.092136 4.873800 2.130833 43 H 2.446577 6.811837 11.101195 6.171672 6.683346 44 H 7.998421 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686023 12.661360 7.040529 7.963735 46 H 4.900507 7.444321 10.145070 3.985707 6.049792 47 H 6.774614 10.846702 14.521968 8.507377 9.648261 48 H 7.112147 9.903581 12.408729 6.237566 8.161443 6 7 8 9 10 6 N 0.000000 7 N 5.086071 0.000000 8 N 6.956622 2.253001 0.000000 9 N 7.607158 10.693250 12.691201 0.000000 10 C 3.226062 2.969900 4.486492 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424070 1.545775 13 C 4.665947 3.410363 4.382624 11.816237 1.533407 14 C 3.019355 5.376069 7.007814 10.088348 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293474 4.650957 12.916639 2.574844 17 C 5.491900 3.694711 4.702140 12.207953 2.546485 18 C 1.376248 5.983504 7.751195 6.861505 4.433053 19 C 6.846424 5.213527 5.193970 14.212602 3.864356 20 C 6.826893 4.719139 5.237665 13.560916 3.841579 21 C 6.050147 2.196917 1.323096 12.277714 3.593238 22 C 2.313746 6.462276 7.934663 7.770161 4.805990 23 C 7.388676 5.366281 5.446551 14.482742 4.329510 24 C 2.452232 6.701661 8.602783 5.392137 5.542896 25 C 6.395507 1.322852 1.352428 11.736302 4.116248 26 C 3.741235 7.872428 9.663722 4.830544 6.827990 27 C 2.827724 6.519322 8.600082 4.831874 5.607091 28 C 4.875226 8.733962 10.593248 3.508965 7.927547 29 C 4.212377 7.531720 9.628877 3.510028 6.899300 30 C 5.068370 8.585697 10.581489 2.591095 7.963284 31 C 6.462915 9.718751 11.720778 1.162525 9.281024 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960812 2.729208 4.163567 9.448675 2.159093 34 H 4.056044 3.300537 3.916810 11.104335 2.193421 35 H 2.787443 5.284392 7.157584 9.302814 2.826532 36 H 4.057028 5.498810 6.957191 11.052076 2.764092 37 H 3.253377 6.381019 7.967711 10.130450 3.498705 38 H 3.781095 1.923717 4.052784 9.710376 1.932044 39 H 5.263830 3.546748 4.945090 11.505354 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568756 5.297089 5.826751 13.970366 4.711690 42 H 6.400988 3.226019 2.151955 12.884553 4.001868 43 H 3.357589 7.319361 8.675440 7.741402 5.824766 44 H 7.099275 2.102362 2.149127 11.899192 4.950428 45 H 4.104645 8.275047 9.908441 5.631970 7.117404 46 H 2.446320 5.786315 7.946956 5.651977 4.828367 47 H 5.842010 9.678508 11.461810 3.490787 8.905506 48 H 4.841938 7.678426 9.835769 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443022 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.565999 7.039516 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698405 8.332609 6.601810 4.727230 27 C 5.216370 5.823899 7.054956 5.366528 4.118811 28 C 7.357297 7.827955 9.436254 7.675435 5.974247 29 C 6.578295 7.091315 8.324557 6.637839 5.503837 30 C 7.539263 8.004419 9.437792 7.695819 6.303773 31 C 8.913465 9.327055 10.736867 9.001210 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744704 39 H 3.756996 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914100 6.384885 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352982 6.869402 8.599118 6.910994 4.857615 46 H 4.562623 5.229510 6.210437 4.602984 3.710319 47 H 8.297152 8.727935 10.419699 8.651788 6.871306 48 H 7.041768 7.527636 8.575413 6.965485 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287121 6.820674 4.493860 4.968098 22 C 6.653920 7.288711 1.372863 8.006429 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791931 1.469603 9.262376 9.160178 25 C 4.871493 4.318854 7.248289 5.537533 5.044198 26 C 9.122909 9.148626 2.509623 10.487866 10.513872 27 C 8.113220 7.573737 2.480287 9.413066 8.944085 28 C 10.318474 10.142677 3.778293 11.675641 11.520576 29 C 9.433831 8.741765 3.759709 10.716428 10.101455 30 C 10.463310 9.965835 4.270439 11.784954 11.338931 31 C 11.808580 11.183245 5.698989 13.115598 12.546372 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743501 34 H 2.891719 4.126244 4.777544 4.168835 5.120369 35 H 4.553598 3.838180 4.086076 5.572321 4.988965 36 H 3.356481 2.997682 5.341054 4.137354 3.839466 37 H 4.534305 4.626661 4.294586 5.495207 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866715 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665859 4.780477 7.093612 4.351200 5.340938 43 H 7.572337 8.327944 2.219235 8.914225 9.580807 44 H 5.757949 4.867452 7.953631 6.318821 5.497745 45 H 9.245024 9.539577 2.743361 10.613049 10.879464 46 H 7.351389 6.614976 2.666938 8.605734 7.973199 47 H 11.249338 11.172312 4.654271 12.615565 12.549182 48 H 9.774624 8.825219 4.627522 11.001994 10.151091 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816100 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589255 7.943988 0.000000 26 C 8.863075 3.026008 11.097044 1.402629 9.064743 27 C 7.977576 3.773729 9.755365 1.402182 7.751298 28 C 9.901546 4.408750 12.200890 2.424060 9.890176 29 C 9.114530 4.955437 10.989117 2.424701 8.696922 30 C 10.019979 5.215676 12.157196 2.801043 9.726771 31 C 11.246981 6.620588 13.427233 4.229613 10.804074 32 H 4.930570 4.211798 4.837611 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646957 3.869982 34 H 2.644976 4.592451 5.110264 6.042228 4.134002 35 H 6.390869 4.862538 5.727408 4.886716 6.512241 36 H 6.128957 5.779472 4.315676 6.388858 6.559180 37 H 6.991043 4.636390 5.931113 5.351706 7.578698 38 H 3.677386 5.656737 5.119683 5.614994 3.141403 39 H 4.677421 7.270704 3.372761 7.413554 4.267015 40 H 5.003098 8.507870 2.161972 9.978245 6.284227 41 H 5.755403 9.427339 2.144303 9.832590 5.512391 42 H 1.081213 6.934025 5.131897 8.204523 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461787 44 H 3.134150 8.477142 6.176377 8.508765 1.081417 45 H 9.016679 2.729469 11.340679 2.164275 9.445109 46 H 7.369798 4.037323 8.850008 2.145964 7.037003 47 H 10.756291 5.069346 13.191309 3.407429 10.805223 48 H 9.440287 5.897361 11.142504 3.408302 8.796339 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516130 8.388234 33 H 5.724764 4.959239 6.827005 6.196982 7.035146 34 H 7.067295 6.504692 8.287843 7.812296 8.621901 35 H 6.224123 4.673030 7.163230 5.859149 7.011345 36 H 7.682954 6.353541 8.740552 7.592825 8.705897 37 H 6.511190 5.540307 7.606906 6.790551 7.733309 38 H 6.937316 5.272636 7.792684 6.348976 7.540687 39 H 8.799836 7.016077 9.685937 8.091629 9.375336 40 H 11.144924 10.237294 12.381630 11.568078 12.580705 41 H 11.211656 9.485822 12.145384 10.565199 11.855806 42 H 9.183145 8.526879 10.302044 9.719799 10.551047 43 H 2.918823 4.319598 4.254083 5.319528 5.296675 44 H 9.628704 8.166188 10.342560 8.990595 10.053508 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352659 3.259401 0.000000 34 H 9.983728 2.602145 1.779798 0.000000 35 H 8.252686 3.058808 4.254772 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524660 1.776397 37 H 9.041610 2.475765 4.854601 4.871503 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479938 39 H 10.524011 4.309881 4.524474 4.584989 3.530555 40 H 13.938091 4.492687 6.144220 4.648777 6.444187 41 H 13.000185 5.796713 6.597035 6.121140 5.549536 42 H 11.824341 4.890379 3.588090 2.544640 6.823653 43 H 6.630902 5.145046 4.654729 5.372549 5.919678 44 H 11.034041 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837136 5.914383 7.076233 6.693329 46 H 4.596624 5.569432 4.485388 6.007392 3.808849 47 H 2.673788 8.950449 7.708669 9.122339 8.184992 48 H 2.674430 8.045501 6.697124 8.343827 6.072761 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345861 4.639836 43 H 6.815960 5.598576 6.650142 8.331177 9.347679 44 H 7.242557 8.325090 3.665314 4.650118 7.100205 45 H 7.997220 6.729799 7.455346 9.302933 11.181117 46 H 5.517898 4.921051 4.374399 6.001129 9.482335 47 H 9.728425 8.524067 8.818584 10.742201 13.283608 48 H 7.835705 7.199008 6.444909 8.069134 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775710 4.165362 9.283987 0.000000 45 H 11.649129 9.214120 2.256010 10.091609 0.000000 46 H 8.468145 7.982796 4.790293 7.426865 4.295988 47 H 13.195832 11.109496 4.703401 11.264631 2.453586 48 H 10.510194 10.134638 6.341529 8.971572 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335435189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000622 -0.000002723 -0.000001892 2 9 0.000000414 -0.000001998 -0.000000333 3 9 -0.000000256 0.000001272 0.000000404 4 8 -0.000000287 0.000001272 0.000000560 5 7 0.000000073 -0.000000916 0.000002779 6 7 0.000000121 -0.000000194 -0.000001354 7 7 -0.000000139 0.000000365 0.000003307 8 7 0.000000126 -0.000000963 0.000004779 9 7 -0.000000383 0.000002057 -0.000000713 10 6 0.000000004 0.000000062 0.000000185 11 6 0.000000099 -0.000000311 -0.000001409 12 6 0.000000191 -0.000001181 0.000001237 13 6 -0.000000066 0.000000394 0.000000253 14 6 -0.000000105 0.000000942 -0.000002422 15 6 0.000000229 -0.000000965 -0.000001452 16 6 0.000000115 -0.000000664 -0.000000002 17 6 -0.000000370 0.000001749 0.000000546 18 6 0.000000232 -0.000001058 -0.000001462 19 6 0.000000089 -0.000000391 0.000000045 20 6 -0.000000425 0.000002067 0.000000613 21 6 0.000000137 -0.000001521 0.000003561 22 6 0.000000545 -0.000002489 -0.000001815 23 6 -0.000000227 0.000000986 0.000000321 24 6 0.000000121 -0.000000425 -0.000001342 25 6 -0.000000296 0.000000301 0.000004705 26 6 0.000000285 -0.000001186 -0.000001601 27 6 -0.000000186 0.000001008 -0.000000908 28 6 0.000000144 -0.000000556 -0.000001443 29 6 -0.000000313 0.000001651 -0.000000753 30 6 -0.000000126 0.000000875 -0.000001015 31 6 -0.000000227 0.000001544 -0.000000877 32 1 0.000000275 -0.000001177 -0.000001728 33 1 0.000000227 -0.000001278 0.000001271 34 1 0.000000394 -0.000002170 0.000000913 35 1 -0.000000282 0.000001789 -0.000002120 36 1 -0.000000204 0.000001371 -0.000002394 37 1 -0.000000008 0.000000617 -0.000003536 38 1 -0.000000323 0.000001346 0.000001661 39 1 -0.000000528 0.000002576 0.000000756 40 1 0.000000246 -0.000001233 -0.000000191 41 1 -0.000000642 0.000003134 0.000000871 42 1 0.000000416 -0.000002604 0.000003253 43 1 0.000000715 -0.000003339 -0.000001995 44 1 -0.000000374 0.000001049 0.000005470 45 1 0.000000502 -0.000002273 -0.000001964 46 1 -0.000000301 0.000001590 -0.000000696 47 1 0.000000279 -0.000001143 -0.000001662 48 1 -0.000000531 0.000002743 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005470 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 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= 4.41D-11 DEPred=-6.36D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.39712701D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 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-0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.680936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704305 2.570913 2 9 0 -3.564817 -1.109978 1.739313 3 9 0 -6.999556 -1.094714 -1.432805 4 8 0 -0.861948 0.278059 -1.256858 5 7 0 -2.124826 2.034346 0.723233 6 7 0 1.547881 -1.024381 0.235679 7 7 0 -1.821419 2.733843 -0.390126 8 7 0 -3.503546 3.733394 0.726725 9 7 0 8.642968 0.946372 -1.673436 10 6 0 -1.552118 -0.212997 -0.137305 11 6 0 -0.886022 -1.565482 0.263588 12 6 0 -1.425651 0.802111 1.021567 13 6 0 -3.028448 -0.454668 -0.474034 14 6 0 -0.803088 -2.517112 -0.931037 15 6 0 0.477276 -1.386086 0.874173 16 6 0 -3.962271 -0.887623 0.467561 17 6 0 -3.505742 -0.250986 -1.770247 18 6 0 2.648433 -0.970094 1.060237 19 6 0 -5.297762 -1.109799 0.177566 20 6 0 -4.837591 -0.460820 -2.112651 21 6 0 -3.129629 2.640727 1.372361 22 6 0 2.400714 -1.306963 2.367871 23 6 0 -5.712834 -0.887133 -1.126569 24 6 0 3.943315 -0.567492 0.493732 25 6 0 -2.678044 3.740844 -0.344514 26 6 0 5.121880 -0.592210 1.253825 27 6 0 4.010139 -0.145531 -0.841782 28 6 0 6.330824 -0.203678 0.702319 29 6 0 5.214313 0.244646 -1.404733 30 6 0 6.383945 0.218558 -0.633784 31 6 0 7.629335 0.619735 -1.207259 32 1 0 -1.530005 -2.010458 1.028549 33 1 0 -0.367213 1.031176 1.170256 34 1 0 -1.840314 0.404088 1.947699 35 1 0 -0.145410 -2.104238 -1.697328 36 1 0 -1.793423 -2.677834 -1.364719 37 1 0 -0.405327 -3.484087 -0.612462 38 1 0 -1.056709 1.232900 -1.319145 39 1 0 -2.797723 0.074428 -2.524081 40 1 0 -5.986096 -1.444420 0.944393 41 1 0 -5.196008 -0.299719 -3.123033 42 1 0 -3.543965 2.261828 2.296365 43 1 0 3.083539 -1.339329 3.204848 44 1 0 -2.698146 4.503505 -1.110938 45 1 0 5.101916 -0.923667 2.286739 46 1 0 3.099322 -0.127588 -1.429630 47 1 0 7.236898 -0.227398 1.298234 48 1 0 5.255675 0.571044 -2.438498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601776 4.267222 6.291716 0.000000 5 N 5.064543 3.604548 6.180818 2.932604 0.000000 6 N 2.560083 5.329909 8.709045 3.119502 4.804404 7 N 5.922104 4.727463 6.523659 2.775371 1.349415 8 N 7.145117 4.948469 6.340054 4.780375 2.188069 9 N 9.346512 12.841552 15.776961 9.537485 11.084814 10 C 3.853961 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389765 3.834667 12 C 3.662125 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135045 2.417317 2.906057 14 C 3.915725 4.091204 6.377397 2.814712 5.019898 15 C 1.747557 4.142852 7.830074 3.017315 4.300357 16 C 5.223597 1.350839 3.588784 3.734225 3.461138 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251815 9.965665 4.387436 5.650154 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650504 21 C 5.946312 3.793656 6.066203 4.199687 1.341154 22 C 1.711045 6.001787 10.141758 5.127954 5.860861 23 C 7.489515 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630059 11.123665 5.183635 6.606403 25 C 7.063508 5.353426 6.575900 4.015154 2.087647 26 C 4.700494 8.715646 12.425767 6.547296 7.726258 27 C 4.971127 8.060531 11.066329 4.908049 6.696188 28 C 6.074675 9.991018 13.529661 7.470369 8.746840 29 C 6.288426 9.423012 12.287118 6.078152 7.848199 30 C 6.761767 10.313800 13.471496 7.272876 8.805553 31 C 8.186359 11.703984 14.730738 8.498299 10.043484 32 H 2.768738 2.335917 6.067358 3.302529 4.099692 33 H 3.269610 3.890120 7.435274 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948879 6.933140 2.526417 5.187011 36 H 4.785419 3.902695 5.441941 3.101062 5.164689 37 H 3.825400 4.598872 7.061580 3.844151 5.932442 38 H 5.198063 4.597157 6.383426 0.976490 2.440184 39 H 6.457648 4.490856 4.495906 2.322616 3.852158 40 H 6.933466 2.570281 2.607770 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850989 3.417574 6.092142 4.873802 2.130833 43 H 2.446576 6.811830 11.101192 6.171679 6.683349 44 H 7.998430 6.355017 7.067233 4.609480 3.128838 45 H 4.431603 8.686002 12.661353 7.040518 7.963679 46 H 4.900508 7.444329 10.145081 3.985732 6.049835 47 H 6.774614 10.846683 14.521963 8.507366 9.648211 48 H 7.112148 9.903586 12.408741 6.237582 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956614 2.253001 0.000000 9 N 7.607158 10.693238 12.691182 0.000000 10 C 3.226060 2.969900 4.486493 10.375145 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577092 2.425098 3.605136 10.424056 1.545775 13 C 4.665946 3.410361 4.382625 11.816236 1.533408 14 C 3.019359 5.376069 7.007816 10.088353 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516725 4.293471 4.650956 12.916636 2.574844 17 C 5.491902 3.694710 4.702144 12.207957 2.546485 18 C 1.376248 5.983501 7.751186 6.861506 4.433051 19 C 6.846423 5.213523 5.193968 14.212600 3.864356 20 C 6.826896 4.719137 5.237668 13.560921 3.841580 21 C 6.050138 2.196917 1.323096 12.277694 3.593240 22 C 2.313746 6.462280 7.934661 7.770162 4.805991 23 C 7.388677 5.366277 5.446552 14.482744 4.329510 24 C 2.452232 6.701654 8.602770 5.392137 5.542893 25 C 6.395502 1.322853 1.352428 11.736287 4.116248 26 C 3.741238 7.872395 9.663677 4.830544 6.827979 27 C 2.827722 6.519344 8.600101 4.831874 5.607098 28 C 4.875228 8.733930 10.593204 3.508965 7.927536 29 C 4.212375 7.531736 9.628891 3.510028 6.899305 30 C 5.068370 8.585687 10.581472 2.591095 7.963281 31 C 6.462915 9.718740 11.720760 1.162525 9.281020 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960800 2.729209 4.163567 9.448658 2.159093 34 H 4.056033 3.300537 3.916810 11.104319 2.193421 35 H 2.787444 5.284393 7.157588 9.302816 2.826534 36 H 4.057030 5.498805 6.957191 11.052078 2.764090 37 H 3.253386 6.381019 7.967712 10.130463 3.498705 38 H 3.781096 1.923717 4.052786 9.710374 1.932044 39 H 5.263833 3.546748 4.945095 11.505360 2.707553 40 H 7.578887 6.048418 5.746320 15.052523 4.727223 41 H 7.568760 5.297087 5.826755 13.970374 4.711690 42 H 6.400977 3.226019 2.151955 12.884530 4.001870 43 H 3.357589 7.319370 8.675443 7.741404 5.824769 44 H 7.099271 2.102362 2.149127 11.899180 4.950427 45 H 4.104650 8.274995 9.908372 5.631970 7.117388 46 H 2.446315 5.786367 7.947007 5.651977 4.828384 47 H 5.842013 9.678461 11.461747 3.490787 8.905492 48 H 4.841935 7.678462 9.835805 3.492842 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819915 4.485909 17 C 3.567537 3.637309 1.396232 3.625457 4.913842 18 C 3.671717 4.443013 5.903103 4.274511 2.218466 19 C 4.436045 4.400111 2.450218 4.838556 5.823458 20 C 4.741486 4.802046 2.440923 4.679932 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428920 22 C 3.911198 4.571848 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176937 6.524522 24 C 4.936744 5.565987 7.039515 5.325348 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166256 6.698375 8.332602 6.601827 4.727231 27 C 5.216368 5.823908 7.054963 5.366518 4.118810 28 C 7.357299 7.827926 9.436247 7.675450 5.974248 29 C 6.578294 7.091320 8.324563 6.637832 5.503836 30 C 7.539264 8.004406 9.437791 7.695824 6.303773 31 C 8.913465 9.327041 10.736866 9.001215 7.714118 32 H 1.094479 2.814513 2.631267 2.150602 2.107807 33 H 2.798900 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119039 35 H 2.164246 4.180702 3.539695 1.090966 2.741550 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778563 3.744708 39 H 3.756995 3.870882 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615290 6.464017 41 H 5.625597 5.710283 3.426300 5.386968 7.024529 42 H 5.083812 2.871087 3.914105 6.384889 5.612512 43 H 4.945661 5.448419 7.188406 5.796429 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352988 6.869359 8.599106 6.911021 4.857619 46 H 4.562619 5.229540 6.210451 4.602958 3.710316 47 H 8.297155 8.727897 10.419688 8.651810 6.871307 48 H 7.041765 7.527653 8.575424 6.965469 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811948 0.000000 19 C 1.384555 2.782601 7.996289 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736470 4.287126 6.820663 4.493861 4.968102 22 C 6.653916 7.288712 1.372863 8.006424 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791934 1.469604 9.262373 9.160181 25 C 4.871490 4.318855 7.248285 5.537529 5.044198 26 C 9.122899 9.148623 2.509623 10.487858 10.513871 27 C 8.113224 7.573747 2.480287 9.413071 8.944095 28 C 10.318464 10.142675 3.778293 11.675634 11.520575 29 C 9.433834 8.741774 3.759709 10.716432 10.101465 30 C 10.463307 9.965839 4.270439 11.784952 11.338936 31 C 11.808577 11.183249 5.698989 13.115596 12.546376 32 H 2.737040 3.851304 4.306125 3.966276 4.817534 33 H 4.135216 4.487857 3.620954 5.466216 5.743501 34 H 2.891718 4.126245 4.777532 4.168834 5.120369 35 H 4.553606 3.838189 4.086076 5.572331 4.988975 36 H 3.356488 2.997680 5.341055 4.137362 3.839468 37 H 4.534306 4.626660 4.294594 5.495208 5.570967 38 H 4.016370 2.898823 4.923690 5.070988 4.218223 39 H 3.351364 1.084183 6.602953 3.866715 2.148680 40 H 2.152501 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165504 8.915404 3.400080 1.084108 42 H 3.665862 4.780484 7.093598 4.351204 5.340946 43 H 7.572333 8.327946 2.219236 8.914220 9.580807 44 H 5.757945 4.867452 7.953628 6.318816 5.497743 45 H 9.245009 9.539570 2.743362 10.613036 10.879460 46 H 7.351400 6.614992 2.666937 8.605744 7.973214 47 H 11.249324 11.172307 4.654272 12.615554 12.549179 48 H 9.774632 8.825232 4.627522 11.002002 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816085 2.537486 9.796365 0.000000 25 C 2.088503 7.657099 5.589252 7.943980 0.000000 26 C 8.863031 3.026007 11.097040 1.402629 9.064704 27 C 7.977590 3.773731 9.755372 1.402182 7.751321 28 C 9.901503 4.408749 12.200887 2.424060 9.890137 29 C 9.114539 4.955439 10.989124 2.424701 8.696940 30 C 10.019960 5.215677 12.157198 2.801043 9.726758 31 C 11.246962 6.620589 13.427235 4.229613 10.804060 32 H 4.930570 4.211798 4.837608 5.685544 6.023352 33 H 3.203505 3.816097 6.126253 4.646942 3.869983 34 H 2.644976 4.592445 5.110264 6.042214 4.134002 35 H 6.390873 4.862534 5.727419 4.886718 6.512245 36 H 6.128959 5.779472 4.315682 6.388861 6.559177 37 H 6.991044 4.636391 5.931114 5.351718 7.578699 38 H 3.677388 5.656745 5.119681 5.614995 3.141404 39 H 4.677426 7.270707 3.372761 7.413559 4.267018 40 H 5.003098 8.507865 2.161972 9.978241 6.284223 41 H 5.755408 9.427341 2.144303 9.832595 5.512392 42 H 1.081213 6.934017 5.131903 8.204505 3.148261 43 H 7.602782 1.080661 9.815388 2.947049 8.461794 44 H 3.134150 8.477147 6.176372 8.508759 1.081417 45 H 9.016613 2.729467 11.340671 2.164276 9.445048 46 H 7.369840 4.037325 8.850020 2.145964 7.037059 47 H 10.756231 5.069345 13.191303 3.407429 10.805167 48 H 9.440315 5.897364 11.142515 3.408302 8.796380 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516129 8.388234 33 H 5.724727 4.959248 6.826971 6.196986 7.035129 34 H 7.067263 6.504697 8.287813 7.812297 8.621886 35 H 6.224137 4.673016 7.163242 5.859138 7.011347 36 H 7.682969 6.353531 8.740565 7.592816 8.705900 37 H 6.511221 5.540297 7.606935 6.790545 7.733321 38 H 6.937302 5.272655 7.792670 6.348991 7.540686 39 H 8.799835 7.016088 9.685937 8.091640 9.375342 40 H 11.144915 10.237297 12.381622 11.568081 12.580702 41 H 11.211657 9.485833 12.145386 10.565211 11.855813 42 H 9.183098 8.526889 10.301998 9.719804 10.551025 43 H 2.918820 4.319602 4.254082 5.319532 5.296677 44 H 9.628666 8.166215 10.342522 8.990617 10.053498 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352643 3.259402 0.000000 34 H 9.983712 2.602146 1.779799 0.000000 35 H 8.252688 3.058808 4.254769 4.738209 0.000000 36 H 9.984344 2.498502 4.713483 4.524661 1.776397 37 H 9.041622 2.475763 4.854600 4.871501 1.774394 38 H 8.708378 4.031755 2.590987 3.460237 3.479939 39 H 10.524016 4.309878 4.524475 4.584990 3.530563 40 H 13.938088 4.492686 6.144220 4.648776 6.444196 41 H 13.000193 5.796710 6.597035 6.121141 5.549547 42 H 11.824318 4.890380 3.588089 2.544640 6.823657 43 H 6.630904 5.145044 4.654734 5.372546 5.919673 44 H 11.034029 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837143 5.914331 7.076187 6.693352 46 H 4.596624 5.569427 4.485421 6.007415 3.808818 47 H 2.673788 8.950453 7.708624 9.122299 8.185010 48 H 2.674431 8.045497 6.697140 8.343839 6.072741 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813903 0.000000 39 H 3.150824 4.694771 2.413516 0.000000 40 H 4.942855 6.142395 6.049009 4.950044 0.000000 41 H 4.508291 6.276448 4.768305 2.500100 4.298667 42 H 6.392824 7.164347 4.507444 5.345867 4.639839 43 H 6.815959 5.598575 6.650152 8.331181 9.347672 44 H 7.242552 8.325090 3.665314 4.650120 7.100199 45 H 7.997245 6.729847 7.455323 9.302928 11.181104 46 H 5.517873 4.921018 4.374440 6.001148 9.482344 47 H 9.728445 8.524106 8.818563 10.742198 13.283595 48 H 7.835687 7.198989 6.444935 8.069149 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217769 0.000000 43 H 10.472525 7.597202 0.000000 44 H 5.775709 4.165362 9.283997 0.000000 45 H 11.649128 9.214051 2.256002 10.091549 0.000000 46 H 8.468161 7.982832 4.790298 7.426925 4.295989 47 H 13.195832 11.109434 4.703398 11.264575 2.453585 48 H 10.510209 10.134661 6.341534 8.971618 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336183957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2148 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3372 2952. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000654 -0.000002590 -0.000001806 2 9 0.000000396 -0.000002009 -0.000000288 3 9 -0.000000385 0.000001260 0.000000339 4 8 -0.000000374 0.000001370 0.000000666 5 7 0.000000004 -0.000000631 0.000002617 6 7 -0.000000092 -0.000000182 -0.000001243 7 7 -0.000000410 0.000000291 0.000003734 8 7 -0.000000011 -0.000000779 0.000004922 9 7 -0.000000402 0.000002028 -0.000000698 10 6 -0.000000138 0.000000086 0.000000238 11 6 0.000000174 -0.000000305 -0.000001466 12 6 0.000000196 -0.000001128 0.000001201 13 6 -0.000000107 0.000000311 0.000000411 14 6 -0.000000149 0.000001053 -0.000002341 15 6 0.000000216 -0.000001057 -0.000001677 16 6 0.000000326 -0.000000560 -0.000000304 17 6 -0.000000279 0.000001759 0.000000672 18 6 0.000000529 -0.000001029 -0.000001410 19 6 -0.000000116 -0.000000396 -0.000000145 20 6 -0.000000406 0.000002076 0.000000544 21 6 0.000000390 -0.000002007 0.000003591 22 6 0.000000446 -0.000002547 -0.000001872 23 6 -0.000000060 0.000000927 0.000000649 24 6 0.000000039 -0.000000431 -0.000001424 25 6 0.000000067 0.000000216 0.000004208 26 6 0.000000255 -0.000001168 -0.000001671 27 6 -0.000000130 0.000000987 -0.000000740 28 6 0.000000185 -0.000000481 -0.000001753 29 6 -0.000000151 0.000001676 -0.000000665 30 6 -0.000000109 0.000000837 -0.000000940 31 6 -0.000000378 0.000001537 -0.000000829 32 1 0.000000288 -0.000001221 -0.000001734 33 1 0.000000192 -0.000001277 0.000001283 34 1 0.000000430 -0.000002160 0.000000905 35 1 -0.000000292 0.000001759 -0.000002128 36 1 -0.000000203 0.000001342 -0.000002409 37 1 0.000000032 0.000000586 -0.000003566 38 1 -0.000000242 0.000001265 0.000001640 39 1 -0.000000577 0.000002580 0.000000729 40 1 0.000000293 -0.000001224 -0.000000186 41 1 -0.000000636 0.000003137 0.000000869 42 1 0.000000373 -0.000002610 0.000003265 43 1 0.000000715 -0.000003336 -0.000001976 44 1 -0.000000437 0.000001161 0.000005455 45 1 0.000000512 -0.000002329 -0.000001929 46 1 -0.000000338 0.000001642 -0.000000714 47 1 0.000000253 -0.000001199 -0.000001675 48 1 -0.000000541 0.000002769 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005455 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000068 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.77D-11 DEPred=-7.68D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.10412720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31542 0.68458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 -0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 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2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72664 0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 0.00000 -0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10650 D14 -2.09125 -0.00000 -0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.03081 D16 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 -0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 -0.00000 -0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 -0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 -0.00000 -0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 -0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 0.00000 -0.00000 -0.00000 -0.00000 -2.98953 D34 -0.82274 -0.00000 -0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 -0.00000 -0.00000 -2.93882 D38 -0.89005 -0.00000 -0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 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0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 -0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 -0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 -0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 -0.00000 0.00000 -3.13079 D105 3.13788 -0.00000 -0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 -0.00000 0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.837862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704281 2.570922 2 9 0 -3.564821 -1.109980 1.739313 3 9 0 -6.999550 -1.094727 -1.432816 4 8 0 -0.861947 0.278063 -1.256851 5 7 0 -2.124834 2.034349 0.723233 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821423 2.733846 -0.390125 8 7 0 -3.503559 3.733393 0.726717 9 7 0 8.642972 0.946355 -1.673445 10 6 0 -1.552119 -0.212994 -0.137301 11 6 0 -0.886020 -1.565477 0.263595 12 6 0 -1.425658 0.802115 1.021571 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803085 -2.517109 -0.931029 15 6 0 0.477278 -1.386077 0.874179 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505739 -0.250988 -1.770247 18 6 0 2.648435 -0.970087 1.060240 19 6 0 -5.297761 -1.109807 0.177561 20 6 0 -4.837585 -0.460826 -2.112655 21 6 0 -3.129642 2.640727 1.372355 22 6 0 2.400715 -1.306944 2.367877 23 6 0 -5.712831 -0.887142 -1.126575 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678051 3.740845 -0.344518 26 6 0 5.121888 -0.592241 1.253814 27 6 0 4.010135 -0.145504 -0.841774 28 6 0 6.330833 -0.203713 0.702306 29 6 0 5.214310 0.244669 -1.404728 30 6 0 6.383948 0.218550 -0.633789 31 6 0 7.629338 0.619722 -1.207267 32 1 0 -1.530002 -2.010454 1.028557 33 1 0 -0.367221 1.031183 1.170263 34 1 0 -1.840322 0.404093 1.947702 35 1 0 -0.145411 -2.104233 -1.697323 36 1 0 -1.793420 -2.677837 -1.364707 37 1 0 -0.405317 -3.484082 -0.612454 38 1 0 -1.056707 1.232903 -1.319139 39 1 0 -2.797719 0.074428 -2.524080 40 1 0 -5.986096 -1.444430 0.944386 41 1 0 -5.196001 -0.299726 -3.123038 42 1 0 -3.543983 2.261827 2.296356 43 1 0 3.083540 -1.339300 3.204855 44 1 0 -2.698150 4.503506 -1.110942 45 1 0 5.101928 -0.923723 2.286720 46 1 0 3.099314 -0.127537 -1.429614 47 1 0 7.236911 -0.227459 1.298212 48 1 0 5.255667 0.571088 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119502 4.804412 7 N 5.922095 4.727466 6.523663 2.775370 1.349415 8 N 7.145110 4.948472 6.340054 4.780373 2.188069 9 N 9.346511 12.841559 15.776959 9.537487 11.084830 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142855 7.830075 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946306 3.793658 6.066200 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127949 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630065 11.123665 5.183635 6.606414 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547301 7.726285 27 C 4.971126 8.060532 11.066324 4.908043 6.696182 28 C 6.074675 9.991029 13.529662 7.470374 8.746866 29 C 6.288426 9.423014 12.287113 6.078148 7.848197 30 C 6.761767 10.313806 13.471495 7.272877 8.805567 31 C 8.186358 11.703990 14.730736 8.498301 10.043499 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948875 6.933130 2.526415 5.187009 36 H 4.785421 3.902688 5.441937 3.101067 5.164690 37 H 3.825407 4.598872 7.061581 3.844150 5.932442 38 H 5.198053 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850986 3.417574 6.092136 4.873800 2.130833 43 H 2.446576 6.811835 11.101194 6.171673 6.683346 44 H 7.998421 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686017 12.661358 7.040525 7.963717 46 H 4.900507 7.444325 10.145074 3.985718 6.049812 47 H 6.774614 10.846697 14.521967 8.507374 9.648247 48 H 7.112147 9.903585 12.408734 6.237574 8.161458 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693250 12.691201 0.000000 10 C 3.226062 2.969900 4.486492 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424069 1.545775 13 C 4.665947 3.410363 4.382624 11.816238 1.533407 14 C 3.019356 5.376069 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916639 2.574844 17 C 5.491901 3.694711 4.702141 12.207955 2.546485 18 C 1.376248 5.983503 7.751193 6.861505 4.433052 19 C 6.846424 5.213527 5.193970 14.212603 3.864356 20 C 6.826894 4.719139 5.237665 13.560918 3.841579 21 C 6.050146 2.196917 1.323096 12.277713 3.593238 22 C 2.313746 6.462276 7.934662 7.770162 4.805990 23 C 7.388677 5.366280 5.446552 14.482743 4.329510 24 C 2.452232 6.701661 8.602781 5.392137 5.542896 25 C 6.395507 1.322852 1.352428 11.736302 4.116249 26 C 3.741236 7.872418 9.663709 4.830544 6.827987 27 C 2.827724 6.519334 8.600093 4.831874 5.607095 28 C 4.875227 8.733953 10.593237 3.508965 7.927544 29 C 4.212376 7.531730 9.628888 3.510028 6.899304 30 C 5.068370 8.585698 10.581488 2.591095 7.963284 31 C 6.462915 9.718751 11.720778 1.162525 9.281024 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960810 2.729208 4.163567 9.448674 2.159093 34 H 4.056042 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157584 9.302814 2.826532 36 H 4.057028 5.498810 6.957191 11.052075 2.764092 37 H 3.253377 6.381019 7.967711 10.130450 3.498705 38 H 3.781095 1.923717 4.052784 9.710377 1.932044 39 H 5.263831 3.546747 4.945090 11.505357 2.707553 40 H 7.578888 6.048422 5.746323 15.052526 4.727222 41 H 7.568758 5.297088 5.826751 13.970369 4.711690 42 H 6.400986 3.226019 2.151955 12.884552 4.001868 43 H 3.357589 7.319362 8.675440 7.741403 5.824767 44 H 7.099275 2.102362 2.149127 11.899193 4.950428 45 H 4.104647 8.275029 9.908418 5.631970 7.117399 46 H 2.446319 5.786337 7.946979 5.651977 4.828375 47 H 5.842011 9.678493 11.461791 3.490787 8.905502 48 H 4.841937 7.678444 9.835788 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443020 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565997 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698397 8.332607 6.601815 4.727230 27 C 5.216369 5.823906 7.054960 5.366523 4.118810 28 C 7.357298 7.827948 9.436253 7.675439 5.974247 29 C 6.578294 7.091321 8.324560 6.637834 5.503837 30 C 7.539263 8.004418 9.437793 7.695819 6.303773 31 C 8.913465 9.327054 10.736868 9.001210 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914100 6.384886 5.612515 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352984 6.869389 8.599115 6.911003 4.857617 46 H 4.562622 5.229524 6.210443 4.602972 3.710318 47 H 8.297153 8.727924 10.419696 8.651795 6.871306 48 H 7.041766 7.527647 8.575418 6.965476 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820672 4.493860 4.968098 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318854 7.248288 5.537533 5.044198 26 C 9.122906 9.148625 2.509623 10.487864 10.513872 27 C 8.113222 7.573741 2.480287 9.413069 8.944089 28 C 10.318471 10.142677 3.778293 11.675640 11.520576 29 C 9.433833 8.741769 3.759709 10.716430 10.101459 30 C 10.463310 9.965837 4.270439 11.784955 11.338933 31 C 11.808580 11.183247 5.698989 13.115598 12.546374 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743501 34 H 2.891718 4.126244 4.777542 4.168834 5.120368 35 H 4.553600 3.838181 4.086076 5.572323 4.988966 36 H 3.356482 2.997682 5.341054 4.137356 3.839467 37 H 4.534306 4.626661 4.294587 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780477 7.093610 4.351201 5.340939 43 H 7.572335 8.327944 2.219235 8.914224 9.580806 44 H 5.757950 4.867453 7.953630 6.318821 5.497745 45 H 9.245019 9.539575 2.743361 10.613045 10.879463 46 H 7.351394 6.614982 2.666938 8.605738 7.973205 47 H 11.249334 11.172311 4.654271 12.615562 12.549181 48 H 9.774628 8.825224 4.627522 11.001998 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816098 2.537485 9.796365 0.000000 25 C 2.088504 7.657096 5.589255 7.943987 0.000000 26 C 8.863063 3.026007 11.097043 1.402629 9.064731 27 C 7.977586 3.773730 9.755368 1.402182 7.751310 28 C 9.901535 4.408750 12.200890 2.424060 9.890165 29 C 9.114539 4.955438 10.989120 2.424701 8.696933 30 C 10.019978 5.215676 12.157198 2.801043 9.726771 31 C 11.246980 6.620589 13.427234 4.229613 10.804074 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646955 3.869982 34 H 2.644976 4.592449 5.110264 6.042226 4.134003 35 H 6.390869 4.862538 5.727410 4.886716 6.512241 36 H 6.128958 5.779472 4.315678 6.388858 6.559180 37 H 6.991044 4.636391 5.931114 5.351707 7.578698 38 H 3.677386 5.656737 5.119683 5.614995 3.141403 39 H 4.677421 7.270705 3.372761 7.413556 4.267015 40 H 5.003098 8.507869 2.161972 9.978244 6.284227 41 H 5.755403 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934023 5.131897 8.204521 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461788 44 H 3.134150 8.477142 6.176377 8.508765 1.081417 45 H 9.016658 2.729469 11.340676 2.164275 9.445088 46 H 7.369817 4.037323 8.850013 2.145964 7.037028 47 H 10.756274 5.069346 13.191308 3.407429 10.805206 48 H 9.440303 5.897362 11.142508 3.408302 8.796359 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724754 4.959247 6.826996 6.196988 7.035144 34 H 7.067286 6.504698 8.287835 7.812300 8.621899 35 H 6.224128 4.673024 7.163234 5.859144 7.011345 36 H 7.682958 6.353536 8.740555 7.592820 8.705897 37 H 6.511198 5.540299 7.606913 6.790544 7.733309 38 H 6.937311 5.272644 7.792679 6.348983 7.540688 39 H 8.799835 7.016081 9.685937 8.091633 9.375339 40 H 11.144922 10.237295 12.381628 11.568080 12.580705 41 H 11.211656 9.485826 12.145384 10.565203 11.855808 42 H 9.183133 8.526888 10.302033 9.719807 10.551045 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628692 8.166201 10.342549 8.990607 10.053508 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352658 3.259402 0.000000 34 H 9.983727 2.602146 1.779798 0.000000 35 H 8.252685 3.058808 4.254771 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524661 1.776397 37 H 9.041609 2.475765 4.854600 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479937 39 H 10.524013 4.309880 4.524474 4.584989 3.530556 40 H 13.938091 4.492687 6.144220 4.648776 6.444188 41 H 13.000188 5.796713 6.597035 6.121140 5.549537 42 H 11.824339 4.890380 3.588090 2.544640 6.823653 43 H 6.630903 5.145045 4.654729 5.372548 5.919678 44 H 11.034041 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837139 5.914366 7.076219 6.693338 46 H 4.596624 5.569430 4.485404 6.007404 3.808836 47 H 2.673788 8.950451 7.708656 9.122328 8.184998 48 H 2.674430 8.045499 6.697135 8.343836 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392819 7.164347 4.507442 5.345861 4.639836 43 H 6.815960 5.598576 6.650143 8.331178 9.347677 44 H 7.242557 8.325090 3.665314 4.650118 7.100205 45 H 7.997229 6.729814 7.455337 9.302931 11.181113 46 H 5.517888 4.921034 4.374416 6.001136 9.482339 47 H 9.728431 8.524077 8.818577 10.742200 13.283604 48 H 7.835697 7.198996 6.444921 8.069140 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649129 9.214099 2.256007 10.091588 0.000000 46 H 8.468151 7.982814 4.790294 7.426890 4.295988 47 H 13.195832 11.109479 4.703400 11.264613 2.453586 48 H 10.510199 10.134652 6.341531 8.971594 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335291597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3235 495. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 811 235. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000591 -0.000002758 -0.000001884 2 9 0.000000406 -0.000002000 -0.000000348 3 9 -0.000000233 0.000001271 0.000000410 4 8 -0.000000249 0.000001267 0.000000560 5 7 0.000000076 -0.000000937 0.000002776 6 7 0.000000085 -0.000000217 -0.000001326 7 7 -0.000000101 0.000000376 0.000003250 8 7 0.000000108 -0.000001011 0.000004790 9 7 -0.000000380 0.000002063 -0.000000717 10 6 0.000000019 0.000000067 0.000000160 11 6 0.000000122 -0.000000346 -0.000001384 12 6 0.000000208 -0.000001203 0.000001243 13 6 -0.000000055 0.000000404 0.000000237 14 6 -0.000000102 0.000000938 -0.000002432 15 6 0.000000267 -0.000000920 -0.000001472 16 6 0.000000093 -0.000000682 0.000000078 17 6 -0.000000416 0.000001749 0.000000487 18 6 0.000000209 -0.000001076 -0.000001524 19 6 0.000000076 -0.000000393 0.000000030 20 6 -0.000000427 0.000002063 0.000000643 21 6 0.000000089 -0.000001428 0.000003565 22 6 0.000000549 -0.000002459 -0.000001793 23 6 -0.000000219 0.000000999 0.000000288 24 6 0.000000145 -0.000000413 -0.000001318 25 6 -0.000000298 0.000000285 0.000004760 26 6 0.000000307 -0.000001181 -0.000001599 27 6 -0.000000174 0.000001017 -0.000000947 28 6 0.000000139 -0.000000551 -0.000001456 29 6 -0.000000280 0.000001647 -0.000000736 30 6 -0.000000109 0.000000887 -0.000001044 31 6 -0.000000318 0.000001508 -0.000000827 32 1 0.000000274 -0.000001170 -0.000001721 33 1 0.000000235 -0.000001279 0.000001269 34 1 0.000000380 -0.000002173 0.000000929 35 1 -0.000000284 0.000001787 -0.000002118 36 1 -0.000000199 0.000001376 -0.000002386 37 1 -0.000000014 0.000000625 -0.000003535 38 1 -0.000000336 0.000001372 0.000001638 39 1 -0.000000524 0.000002576 0.000000767 40 1 0.000000246 -0.000001235 -0.000000186 41 1 -0.000000640 0.000003131 0.000000879 42 1 0.000000424 -0.000002602 0.000003243 43 1 0.000000724 -0.000003338 -0.000001983 44 1 -0.000000370 0.000001045 0.000005472 45 1 0.000000509 -0.000002277 -0.000001974 46 1 -0.000000295 0.000001599 -0.000000693 47 1 0.000000280 -0.000001153 -0.000001664 48 1 -0.000000537 0.000002750 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001490 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 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= 1.82D-11 DEPred=-1.84D-11 R=-9.90D-01 Trust test=-9.90D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.80053930D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 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D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.446528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704298 2.570914 2 9 0 -3.564818 -1.109980 1.739312 3 9 0 -6.999554 -1.094717 -1.432810 4 8 0 -0.861948 0.278062 -1.256855 5 7 0 -2.124829 2.034346 0.723236 6 7 0 1.547882 -1.024380 0.235679 7 7 0 -1.821421 2.733845 -0.390122 8 7 0 -3.503551 3.733393 0.726727 9 7 0 8.642971 0.946363 -1.673439 10 6 0 -1.552119 -0.212995 -0.137304 11 6 0 -0.886021 -1.565480 0.263589 12 6 0 -1.425653 0.802111 1.021569 13 6 0 -3.028447 -0.454668 -0.474034 14 6 0 -0.803087 -2.517110 -0.931037 15 6 0 0.477277 -1.386083 0.874173 16 6 0 -3.962272 -0.887625 0.467560 17 6 0 -3.505741 -0.250984 -1.770247 18 6 0 2.648434 -0.970092 1.060238 19 6 0 -5.297762 -1.109802 0.177563 20 6 0 -4.837589 -0.460820 -2.112653 21 6 0 -3.129634 2.640725 1.372363 22 6 0 2.400714 -1.306957 2.367872 23 6 0 -5.712833 -0.887135 -1.126572 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678048 3.740845 -0.344510 26 6 0 5.121881 -0.592208 1.253825 27 6 0 4.010140 -0.145534 -0.841784 28 6 0 6.330825 -0.203679 0.702318 29 6 0 5.214315 0.244641 -1.404736 30 6 0 6.383947 0.218554 -0.633786 31 6 0 7.629337 0.619729 -1.207262 32 1 0 -1.530004 -2.010458 1.028550 33 1 0 -0.367216 1.031177 1.170259 34 1 0 -1.840317 0.404088 1.947701 35 1 0 -0.145410 -2.104234 -1.697329 36 1 0 -1.793421 -2.677833 -1.364718 37 1 0 -0.405324 -3.484084 -0.612463 38 1 0 -1.056709 1.232903 -1.319142 39 1 0 -2.797722 0.074431 -2.524081 40 1 0 -5.986096 -1.444425 0.944389 41 1 0 -5.196006 -0.299718 -3.123035 42 1 0 -3.543972 2.261825 2.296365 43 1 0 3.083539 -1.339321 3.204850 44 1 0 -2.698148 4.503507 -1.110933 45 1 0 5.101916 -0.923663 2.286739 46 1 0 3.099324 -0.127592 -1.429632 47 1 0 7.236899 -0.227398 1.298233 48 1 0 5.255677 0.571036 -2.438501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064539 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709045 3.119502 4.804407 7 N 5.922100 4.727464 6.523660 2.775371 1.349415 8 N 7.145113 4.948469 6.340054 4.780374 2.188069 9 N 9.346512 12.841555 15.776961 9.537486 11.084822 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662121 2.957579 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915726 4.091203 6.377396 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461138 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965665 4.387435 5.650156 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650503 21 C 5.946309 3.793657 6.066202 4.199686 1.341154 22 C 1.711045 6.001788 10.141758 5.127952 5.860860 23 C 7.489515 3.588443 1.338851 4.990566 4.983032 24 C 3.976363 7.630061 11.123665 5.183635 6.606407 25 C 7.063504 5.353427 6.575901 4.015153 2.087647 26 C 4.700494 8.715648 12.425767 6.547296 7.726261 27 C 4.971127 8.060534 11.066329 4.908050 6.696194 28 C 6.074675 9.991020 13.529661 7.470369 8.746844 29 C 6.288426 9.423015 12.287118 6.078154 7.848206 30 C 6.761767 10.313802 13.471496 7.272877 8.805560 31 C 8.186359 11.703986 14.730738 8.498300 10.043491 32 H 2.768739 2.335917 6.067359 3.302529 4.099692 33 H 3.269606 3.890121 7.435274 2.588982 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379223 4.948878 6.933137 2.526416 5.187011 36 H 4.785420 3.902693 5.441940 3.101063 5.164689 37 H 3.825403 4.598872 7.061580 3.844150 5.932442 38 H 5.198059 4.597157 6.383427 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322617 3.852157 40 H 6.933466 2.570281 2.607771 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850986 3.417574 6.092140 4.873801 2.130833 43 H 2.446576 6.811831 11.101192 6.171677 6.683348 44 H 7.998426 6.355018 7.067234 4.609480 3.128838 45 H 4.431603 8.686004 12.661354 7.040517 7.963681 46 H 4.900508 7.444332 10.145081 3.985734 6.049842 47 H 6.774614 10.846685 14.521963 8.507366 9.648215 48 H 7.112148 9.903589 12.408740 6.237584 8.161478 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956617 2.253001 0.000000 9 N 7.607157 10.693245 12.691191 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424062 1.545775 13 C 4.665947 3.410361 4.382625 11.816237 1.533408 14 C 3.019358 5.376069 7.007816 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650957 12.916637 2.574844 17 C 5.491902 3.694710 4.702143 12.207957 2.546485 18 C 1.376248 5.983502 7.751188 6.861506 4.433051 19 C 6.846423 5.213524 5.193969 14.212601 3.864356 20 C 6.826895 4.719137 5.237667 13.560920 3.841580 21 C 6.050141 2.196917 1.323096 12.277703 3.593239 22 C 2.313746 6.462278 7.934660 7.770162 4.805991 23 C 7.388677 5.366278 5.446551 14.482744 4.329510 24 C 2.452232 6.701657 8.602774 5.392137 5.542894 25 C 6.395504 1.322853 1.352428 11.736296 4.116249 26 C 3.741238 7.872397 9.663681 4.830544 6.827980 27 C 2.827722 6.519350 8.600108 4.831874 5.607100 28 C 4.875228 8.733933 10.593209 3.508965 7.927538 29 C 4.212375 7.531743 9.628900 3.510028 6.899307 30 C 5.068370 8.585693 10.581479 2.591095 7.963282 31 C 6.462915 9.718746 11.720769 1.162525 9.281022 32 H 3.327818 4.960439 6.080938 10.933112 2.142563 33 H 2.960804 2.729209 4.163567 9.448665 2.159093 34 H 4.056036 3.300537 3.916810 11.104325 2.193421 35 H 2.787444 5.284393 7.157587 9.302814 2.826534 36 H 4.057029 5.498807 6.957191 11.052076 2.764091 37 H 3.253383 6.381019 7.967711 10.130457 3.498705 38 H 3.781096 1.923717 4.052785 9.710377 1.932044 39 H 5.263833 3.546748 4.945093 11.505360 2.707553 40 H 7.578887 6.048419 5.746321 15.052524 4.727223 41 H 7.568760 5.297087 5.826753 13.970373 4.711690 42 H 6.400980 3.226019 2.151955 12.884539 4.001869 43 H 3.357589 7.319367 8.675441 7.741404 5.824768 44 H 7.099273 2.102362 2.149127 11.899188 4.950427 45 H 4.104650 8.274996 9.908374 5.631970 7.117388 46 H 2.446315 5.786374 7.947015 5.651977 4.828387 47 H 5.842013 9.678464 11.461752 3.490787 8.905493 48 H 4.841935 7.678471 9.835815 3.492842 7.228851 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671717 4.443015 5.903104 4.274510 2.218466 19 C 4.436045 4.400111 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894419 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571847 6.186972 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565991 7.039516 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166256 6.698378 8.332602 6.601826 4.727231 27 C 5.216368 5.823913 7.054964 5.366516 4.118810 28 C 7.357299 7.827930 9.436248 7.675448 5.974248 29 C 6.578293 7.091326 8.324564 6.637829 5.503836 30 C 7.539264 8.004411 9.437792 7.695821 6.303773 31 C 8.913465 9.327047 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180702 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744707 39 H 3.756995 3.870881 2.129759 3.637642 4.940329 40 H 5.146738 5.084340 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386968 7.024529 42 H 5.083812 2.871087 3.914103 6.384888 5.612513 43 H 4.945661 5.448418 7.188405 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352988 6.869361 8.599107 6.911021 4.857619 46 H 4.562619 5.229546 6.210453 4.602955 3.710316 47 H 8.297155 8.727900 10.419689 8.651808 6.871307 48 H 7.041764 7.527659 8.575425 6.965465 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287125 6.820666 4.493860 4.968101 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791933 1.469604 9.262374 9.160180 25 C 4.871491 4.318854 7.248286 5.537530 5.044198 26 C 9.122900 9.148623 2.509623 10.487859 10.513870 27 C 8.113226 7.573747 2.480287 9.413072 8.944094 28 C 10.318466 10.142675 3.778293 11.675635 11.520575 29 C 9.433835 8.741774 3.759709 10.716433 10.101465 30 C 10.463309 9.965839 4.270439 11.784954 11.338936 31 C 11.808578 11.183249 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620957 5.466216 5.743501 34 H 2.891718 4.126245 4.777535 4.168834 5.120369 35 H 4.553604 3.838187 4.086076 5.572328 4.988973 36 H 3.356486 2.997680 5.341055 4.137361 3.839468 37 H 4.534306 4.626660 4.294592 5.495208 5.570967 38 H 4.016371 2.898823 4.923689 5.070988 4.218223 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665861 4.780482 7.093601 4.351203 5.340943 43 H 7.572333 8.327945 2.219236 8.914221 9.580807 44 H 5.757946 4.867452 7.953629 6.318817 5.497744 45 H 9.245010 9.539570 2.743362 10.613037 10.879459 46 H 7.351402 6.614992 2.666938 8.605745 7.973214 47 H 11.249326 11.172307 4.654271 12.615556 12.549178 48 H 9.774633 8.825232 4.627522 11.002003 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036208 8.844039 0.000000 24 C 7.816090 2.537486 9.796365 0.000000 25 C 2.088504 7.657097 5.589252 7.943983 0.000000 26 C 8.863035 3.026007 11.097040 1.402629 9.064706 27 C 7.977597 3.773731 9.755372 1.402182 7.751327 28 C 9.901509 4.408749 12.200887 2.424060 9.890142 29 C 9.114547 4.955439 10.989124 2.424701 8.696948 30 C 10.019968 5.215677 12.157198 2.801044 9.726765 31 C 11.246970 6.620590 13.427235 4.229613 10.804068 32 H 4.930570 4.211798 4.837609 5.685544 6.023353 33 H 3.203505 3.816095 6.126253 4.646947 3.869983 34 H 2.644976 4.592446 5.110264 6.042218 4.134002 35 H 6.390872 4.862536 5.727416 4.886717 6.512244 36 H 6.128959 5.779472 4.315681 6.388860 6.559178 37 H 6.991044 4.636392 5.931114 5.351715 7.578699 38 H 3.677388 5.656742 5.119681 5.614996 3.141404 39 H 4.677425 7.270706 3.372761 7.413558 4.267018 40 H 5.003098 8.507866 2.161972 9.978242 6.284224 41 H 5.755406 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934018 5.131901 8.204510 3.148261 43 H 7.602782 1.080661 9.815388 2.947049 8.461792 44 H 3.134150 8.477145 6.176373 8.508762 1.081417 45 H 9.016616 2.729467 11.340671 2.164276 9.445049 46 H 7.369848 4.037325 8.850020 2.145964 7.037067 47 H 10.756236 5.069345 13.191303 3.407429 10.805171 48 H 9.440325 5.897363 11.142515 3.408302 8.796389 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516128 8.388234 33 H 5.724731 4.959255 6.826975 6.196993 7.035136 34 H 7.067267 6.504702 8.287817 7.812303 8.621891 35 H 6.224137 4.673014 7.163242 5.859136 7.011346 36 H 7.682968 6.353529 8.740564 7.592814 8.705899 37 H 6.511219 5.540292 7.606932 6.790539 7.733316 38 H 6.937302 5.272658 7.792671 6.348994 7.540688 39 H 8.799834 7.016088 9.685936 8.091640 9.375341 40 H 11.144917 10.237298 12.381623 11.568082 12.580703 41 H 11.211656 9.485832 12.145385 10.565210 11.855812 42 H 9.183103 8.526896 10.302005 9.719813 10.551033 43 H 2.918820 4.319602 4.254082 5.319532 5.296678 44 H 9.628668 8.166221 10.342526 8.990625 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352649 3.259402 0.000000 34 H 9.983718 2.602146 1.779799 0.000000 35 H 8.252686 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498501 4.713484 4.524661 1.776397 37 H 9.041617 2.475764 4.854600 4.871502 1.774394 38 H 8.708380 4.031755 2.590987 3.460237 3.479939 39 H 10.524016 4.309878 4.524475 4.584990 3.530561 40 H 13.938090 4.492686 6.144220 4.648776 6.444194 41 H 13.000191 5.796711 6.597035 6.121140 5.549544 42 H 11.824327 4.890380 3.588089 2.544640 6.823656 43 H 6.630904 5.145045 4.654732 5.372546 5.919675 44 H 11.034037 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837143 5.914333 7.076190 6.693353 46 H 4.596624 5.569427 4.485429 6.007421 3.808815 47 H 2.673788 8.950453 7.708628 9.122303 8.185010 48 H 2.674431 8.045497 6.697149 8.343846 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150825 4.694772 2.413516 0.000000 40 H 4.942853 6.142395 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768306 2.500100 4.298667 42 H 6.392822 7.164347 4.507444 5.345866 4.639838 43 H 6.815959 5.598576 6.650149 8.331180 9.347674 44 H 7.242554 8.325091 3.665314 4.650119 7.100200 45 H 7.997245 6.729846 7.455321 9.302928 11.181105 46 H 5.517871 4.921012 4.374444 6.001148 9.482345 47 H 9.728444 8.524103 8.818563 10.742197 13.283597 48 H 7.835684 7.198982 6.444940 8.069149 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597203 0.000000 44 H 5.775709 4.165362 9.283993 0.000000 45 H 11.649127 9.214054 2.256002 10.091549 0.000000 46 H 8.468160 7.982840 4.790298 7.426933 4.295989 47 H 13.195831 11.109440 4.703398 11.264578 2.453585 48 H 10.510208 10.134670 6.341534 8.971628 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335588412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2850 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000634 -0.000002633 -0.000001814 2 9 0.000000395 -0.000002001 -0.000000321 3 9 -0.000000337 0.000001264 0.000000362 4 8 -0.000000350 0.000001326 0.000000638 5 7 0.000000044 -0.000000748 0.000002683 6 7 0.000000005 -0.000000201 -0.000001251 7 7 -0.000000321 0.000000335 0.000003579 8 7 0.000000034 -0.000000845 0.000004880 9 7 -0.000000452 0.000002018 -0.000000677 10 6 -0.000000085 0.000000090 0.000000210 11 6 0.000000152 -0.000000323 -0.000001454 12 6 0.000000198 -0.000001153 0.000001216 13 6 -0.000000082 0.000000342 0.000000358 14 6 -0.000000137 0.000001017 -0.000002365 15 6 0.000000221 -0.000001015 -0.000001629 16 6 0.000000265 -0.000000607 -0.000000165 17 6 -0.000000324 0.000001758 0.000000609 18 6 0.000000446 -0.000001021 -0.000001448 19 6 -0.000000063 -0.000000393 -0.000000103 20 6 -0.000000409 0.000002073 0.000000578 21 6 0.000000281 -0.000001816 0.000003572 22 6 0.000000502 -0.000002519 -0.000001883 23 6 -0.000000116 0.000000946 0.000000541 24 6 0.000000077 -0.000000430 -0.000001379 25 6 -0.000000049 0.000000232 0.000004376 26 6 0.000000164 -0.000001190 -0.000001673 27 6 -0.000000191 0.000000964 -0.000000709 28 6 0.000000146 -0.000000578 -0.000001442 29 6 -0.000000395 0.000001672 -0.000000803 30 6 -0.000000230 0.000000812 -0.000000910 31 6 0.000000033 0.000001656 -0.000001010 32 1 0.000000278 -0.000001202 -0.000001731 33 1 0.000000203 -0.000001273 0.000001279 34 1 0.000000415 -0.000002163 0.000000912 35 1 -0.000000288 0.000001770 -0.000002127 36 1 -0.000000203 0.000001352 -0.000002402 37 1 0.000000020 0.000000596 -0.000003557 38 1 -0.000000271 0.000001294 0.000001647 39 1 -0.000000556 0.000002579 0.000000743 40 1 0.000000280 -0.000001228 -0.000000185 41 1 -0.000000637 0.000003136 0.000000870 42 1 0.000000389 -0.000002615 0.000003263 43 1 0.000000705 -0.000003337 -0.000001988 44 1 -0.000000416 0.000001126 0.000005458 45 1 0.000000528 -0.000002312 -0.000001962 46 1 -0.000000305 0.000001640 -0.000000710 47 1 0.000000312 -0.000001183 -0.000001678 48 1 -0.000000509 0.000002787 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001493 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 0.000000050 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 6.37D-12 DEPred=-3.45D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.72857502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 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0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 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0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.371441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704241 2.570938 2 9 0 -3.564826 -1.109985 1.739312 3 9 0 -6.999542 -1.094748 -1.432832 4 8 0 -0.861946 0.278068 -1.256841 5 7 0 -2.124848 2.034352 0.723232 6 7 0 1.547886 -1.024375 0.235688 7 7 0 -1.821430 2.733850 -0.390124 8 7 0 -3.503579 3.733392 0.726703 9 7 0 8.642979 0.946327 -1.673460 10 6 0 -1.552121 -0.212990 -0.137293 11 6 0 -0.886017 -1.565470 0.263606 12 6 0 -1.425668 0.802122 1.021576 13 6 0 -3.028446 -0.454671 -0.474031 14 6 0 -0.803079 -2.517104 -0.931016 15 6 0 0.477280 -1.386063 0.874189 16 6 0 -3.962273 -0.887633 0.467556 17 6 0 -3.505733 -0.250992 -1.770248 18 6 0 2.648439 -0.970075 1.060245 19 6 0 -5.297760 -1.109820 0.177552 20 6 0 -4.837577 -0.460836 -2.112661 21 6 0 -3.129664 2.640726 1.372345 22 6 0 2.400717 -1.306912 2.367887 23 6 0 -5.712825 -0.887157 -1.126585 24 6 0 3.943321 -0.567490 0.493732 25 6 0 -2.678062 3.740846 -0.344525 26 6 0 5.121902 -0.592292 1.253796 27 6 0 4.010130 -0.145460 -0.841761 28 6 0 6.330847 -0.203772 0.702284 29 6 0 5.214305 0.244707 -1.404718 30 6 0 6.383953 0.218537 -0.633796 31 6 0 7.629344 0.619702 -1.207279 32 1 0 -1.529998 -2.010448 1.028569 33 1 0 -0.367233 1.031195 1.170274 34 1 0 -1.840336 0.404101 1.947707 35 1 0 -0.145413 -2.104224 -1.697314 36 1 0 -1.793415 -2.677843 -1.364689 37 1 0 -0.405300 -3.484072 -0.612440 38 1 0 -1.056705 1.232909 -1.319128 39 1 0 -2.797712 0.074428 -2.524078 40 1 0 -5.986096 -1.444446 0.944375 41 1 0 -5.195989 -0.299737 -3.123046 42 1 0 -3.544013 2.261824 2.296342 43 1 0 3.083541 -1.339253 3.204866 44 1 0 -2.698158 4.503507 -1.110949 45 1 0 5.101949 -0.923815 2.286689 46 1 0 3.099300 -0.127454 -1.429588 47 1 0 7.236934 -0.227559 1.298177 48 1 0 5.255655 0.571160 -2.438465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742977 4.675468 0.000000 4 O 4.601759 4.267222 6.291716 0.000000 5 N 5.064523 3.604554 6.180819 2.932600 0.000000 6 N 2.560083 5.329919 8.709044 3.119502 4.804424 7 N 5.922078 4.727472 6.523668 2.775369 1.349415 8 N 7.145098 4.948477 6.340054 4.780370 2.188069 9 N 9.346511 12.841571 15.776957 9.537491 11.084856 10 C 3.853950 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361971 2.389764 3.834668 12 C 3.662106 2.957582 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906056 14 C 3.915737 4.091196 6.377388 2.814714 5.019897 15 C 1.747558 4.142859 7.830075 3.017308 4.300360 16 C 5.223599 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613637 3.610052 2.744649 3.653365 18 C 2.535651 6.251829 9.965667 4.387431 5.650171 19 C 6.530195 2.332842 2.342995 4.864172 4.500106 20 C 7.395311 4.108404 2.353318 4.133286 4.650500 21 C 5.946297 3.793661 6.066196 4.199681 1.341154 22 C 1.711045 6.001799 10.141763 5.127942 5.860860 23 C 7.489519 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630075 11.123664 5.183634 6.606431 25 C 7.063484 5.353437 6.575908 4.015150 2.087647 26 C 4.700494 8.715674 12.425773 6.547310 7.726328 27 C 4.971125 8.060534 11.066318 4.908033 6.696173 28 C 6.074675 9.991046 13.529666 7.470383 8.746910 29 C 6.288425 9.423017 12.287107 6.078141 7.848195 30 C 6.761766 10.313817 13.471493 7.272880 8.805590 31 C 8.186358 11.704002 14.730735 8.498305 10.043524 32 H 2.768742 2.335918 6.067365 3.302529 4.099693 33 H 3.269582 3.890123 7.435275 2.588982 2.072530 34 H 3.396696 2.304289 6.347598 3.352948 2.058642 35 H 4.379237 4.948868 6.933115 2.526411 5.187005 36 H 4.785426 3.902679 5.441930 3.101077 5.164692 37 H 3.825418 4.598873 7.061582 3.844148 5.932442 38 H 5.198037 4.597160 6.383434 0.976489 2.440180 39 H 6.457642 4.490856 4.495906 2.322616 3.852151 40 H 6.933473 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192274 2.596473 4.753999 5.447360 42 H 5.850980 3.417574 6.092126 4.873796 2.130833 43 H 2.446577 6.811842 11.101198 6.171663 6.683340 44 H 7.998404 6.355029 7.067246 4.609479 3.128838 45 H 4.431603 8.686039 12.661365 7.040538 7.963778 46 H 4.900506 7.444318 10.145063 3.985695 6.049774 47 H 6.774614 10.846718 14.521973 8.507387 9.648304 48 H 7.112146 9.903583 12.408723 6.237562 8.161439 6 7 8 9 10 6 N 0.000000 7 N 5.086078 0.000000 8 N 6.956632 2.253000 0.000000 9 N 7.607158 10.693272 12.691232 0.000000 10 C 3.226066 2.969902 4.486491 10.375157 0.000000 11 C 2.493481 4.448203 5.928239 10.043064 1.560005 12 C 3.577113 2.425098 3.605136 10.424091 1.545775 13 C 4.665949 3.410366 4.382623 11.816242 1.533407 14 C 3.019350 5.376070 7.007812 10.088340 2.549510 15 C 1.297959 4.884285 6.486740 8.866183 2.552971 16 C 5.516730 4.293479 4.650960 12.916646 2.574843 17 C 5.491900 3.694712 4.702135 12.207954 2.546485 18 C 1.376248 5.983507 7.751204 6.861506 4.433055 19 C 6.846426 5.213533 5.193973 14.212607 3.864356 20 C 6.826892 4.719142 5.237661 13.560915 3.841579 21 C 6.050160 2.196917 1.323096 12.277746 3.593236 22 C 2.313746 6.462268 7.934662 7.770161 4.805988 23 C 7.388676 5.366286 5.446551 14.482743 4.329510 24 C 2.452231 6.701672 8.602800 5.392138 5.542900 25 C 6.395515 1.322852 1.352429 11.736327 4.116249 26 C 3.741234 7.872456 9.663761 4.830545 6.828000 27 C 2.827726 6.519317 8.600080 4.831875 5.607091 28 C 4.875225 8.733991 10.593290 3.508965 7.927557 29 C 4.212378 7.531719 9.628882 3.510029 6.899302 30 C 5.068371 8.585715 10.581515 2.591096 7.963291 31 C 6.462916 9.718771 11.720807 1.162525 9.281032 32 H 3.327818 4.960442 6.080940 10.933112 2.142564 33 H 2.960828 2.729205 4.163566 9.448701 2.159094 34 H 4.056057 3.300537 3.916811 11.104358 2.193421 35 H 2.787442 5.284387 7.157576 9.302810 2.826528 36 H 4.057025 5.498817 6.957191 11.052071 2.764096 37 H 3.253363 6.381019 7.967711 10.130428 3.498706 38 H 3.781095 1.923715 4.052781 9.710384 1.932044 39 H 5.263829 3.546746 4.945082 11.505354 2.707554 40 H 7.578890 6.048429 5.746327 15.052531 4.727222 41 H 7.568754 5.297090 5.826744 13.970362 4.711689 42 H 6.401003 3.226019 2.151956 12.884589 4.001864 43 H 3.357589 7.319348 8.675434 7.741401 5.824762 44 H 7.099282 2.102362 2.149127 11.899216 4.950429 45 H 4.104642 8.275085 9.908493 5.631971 7.117416 46 H 2.446324 5.786289 7.946932 5.651978 4.828360 47 H 5.842009 9.678547 11.461864 3.490787 8.905519 48 H 4.841940 7.678415 9.835760 3.492843 7.228838 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068342 0.000000 15 C 1.504519 2.903633 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819906 4.485912 17 C 3.567538 3.637306 1.396233 3.625454 4.913840 18 C 3.671717 4.443031 5.903106 4.274505 2.218466 19 C 4.436045 4.400113 2.450218 4.838546 5.823461 20 C 4.741486 4.802044 2.440923 4.679925 6.166443 21 C 4.894419 2.531227 3.605667 6.109148 5.428926 22 C 3.911198 4.571849 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176927 6.524523 24 C 4.936743 5.566013 7.039519 5.325337 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142202 26 C 6.166250 6.698432 8.332616 6.601795 4.727228 27 C 5.216371 5.823902 7.054954 5.366530 4.118811 28 C 7.357296 7.827982 9.436262 7.675421 5.974246 29 C 6.578296 7.091323 8.324557 6.637839 5.503838 30 C 7.539263 8.004438 9.437796 7.695811 6.303773 31 C 8.913465 9.327075 10.736872 9.001202 7.714118 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146782 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119050 35 H 2.164246 4.180701 3.539678 1.090966 2.741555 36 H 2.170735 4.235523 2.694637 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778565 3.744698 39 H 3.756997 3.870879 2.129760 3.637643 4.940326 40 H 5.146736 5.084341 3.426255 5.615278 6.464020 41 H 5.625597 5.710280 3.426299 5.386963 7.024526 42 H 5.083811 2.871087 3.914093 6.384882 5.612521 43 H 4.945662 5.448413 7.188404 5.796436 3.496691 44 H 6.481184 4.457258 5.009819 7.274111 6.979342 45 H 6.352978 6.869437 8.599128 6.910974 4.857613 46 H 4.562626 5.229499 6.210429 4.602996 3.710320 47 H 8.297149 8.727968 10.419708 8.651770 6.871304 48 H 7.041769 7.527636 8.575410 6.965489 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637739 6.811946 0.000000 19 C 1.384556 2.782601 7.996296 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736469 4.287114 6.820687 4.493859 4.968090 22 C 6.653923 7.288709 1.372862 8.006432 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912117 7.791930 1.469603 9.262379 9.160176 25 C 4.871498 4.318853 7.248294 5.537539 5.044199 26 C 9.122918 9.148629 2.509622 10.487874 10.513874 27 C 8.113220 7.573732 2.480287 9.413065 8.944080 28 C 10.318483 10.142680 3.778292 11.675649 11.520577 29 C 9.433832 8.741761 3.759709 10.716428 10.101450 30 C 10.463316 9.965835 4.270439 11.784959 11.338930 31 C 11.808587 11.183246 5.698989 13.115603 12.546370 32 H 2.737044 3.851310 4.306125 3.966282 4.817541 33 H 4.135217 4.487856 3.620976 5.466218 5.743500 34 H 2.891719 4.126243 4.777557 4.168835 5.120367 35 H 4.553589 3.838169 4.086078 5.572310 4.988952 36 H 3.356474 2.997686 5.341052 4.137347 3.839467 37 H 4.534307 4.626663 4.294576 5.495209 5.570969 38 H 4.016374 2.898828 4.923683 5.070994 4.218229 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841887 2.165503 8.915398 3.400079 1.084108 42 H 3.665854 4.780467 7.093628 4.351194 5.340927 43 H 7.572339 8.327941 2.219235 8.914229 9.580805 44 H 5.757956 4.867454 7.953634 6.318830 5.497749 45 H 9.245035 9.539582 2.743359 10.613059 10.879468 46 H 7.351384 6.614966 2.666938 8.605729 7.973190 47 H 11.249349 11.172317 4.654270 12.615575 12.549185 48 H 9.774622 8.825212 4.627522 11.001991 10.151083 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036202 8.844043 0.000000 24 C 7.816120 2.537485 9.796365 0.000000 25 C 2.088505 7.657091 5.589259 7.944001 0.000000 26 C 8.863115 3.026009 11.097048 1.402628 9.064776 27 C 7.977578 3.773728 9.755362 1.402182 7.751292 28 C 9.901588 4.408750 12.200894 2.424060 9.890211 29 C 9.114538 4.955436 10.989114 2.424701 8.696922 30 C 10.020006 5.215675 12.157197 2.801044 9.726791 31 C 11.247012 6.620589 13.427234 4.229613 10.804097 32 H 4.930571 4.211799 4.837614 5.685543 6.023356 33 H 3.203506 3.816094 6.126254 4.646975 3.869981 34 H 2.644977 4.592455 5.110263 6.042245 4.134003 35 H 6.390862 4.862545 5.727395 4.886715 6.512234 36 H 6.128956 5.779473 4.315672 6.388854 6.559185 37 H 6.991043 4.636390 5.931115 5.351689 7.578698 38 H 3.677382 5.656725 5.119688 5.614994 3.141401 39 H 4.677412 7.270700 3.372761 7.413552 4.267011 40 H 5.003098 8.507874 2.161973 9.978249 6.284235 41 H 5.755394 9.427337 2.144303 9.832586 5.512390 42 H 1.081213 6.934033 5.131887 8.204547 3.148263 43 H 7.602782 1.080661 9.815391 2.947048 8.461776 44 H 3.134151 8.477134 6.176384 8.508775 1.081417 45 H 9.016731 2.729471 11.340685 2.164274 9.445154 46 H 7.369780 4.037321 8.850001 2.145964 7.036975 47 H 10.756344 5.069347 13.191315 3.407429 10.805270 48 H 9.440284 5.897359 11.142498 3.408302 8.796326 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805121 6.137534 8.072387 7.516131 8.388233 33 H 5.724796 4.959244 6.827038 6.196992 7.035169 34 H 7.067324 6.504698 8.287872 7.812306 8.621922 35 H 6.224114 4.673036 7.163221 5.859152 7.011342 36 H 7.682941 6.353546 8.740540 7.592828 8.705893 37 H 6.511159 5.540302 7.606876 6.790542 7.733288 38 H 6.937326 5.272627 7.792695 6.348971 7.540692 39 H 8.799837 7.016070 9.685938 8.091623 9.375335 40 H 11.144932 10.237293 12.381638 11.568079 12.580710 41 H 11.211655 9.485815 12.145382 10.565192 11.855802 42 H 9.183189 8.526885 10.302089 9.719811 10.551078 43 H 2.918825 4.319595 4.254085 5.319525 5.296675 44 H 9.628735 8.166179 10.342593 8.990592 10.053526 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352684 3.259401 0.000000 34 H 9.983750 2.602147 1.779798 0.000000 35 H 8.252682 3.058808 4.254776 4.738210 0.000000 36 H 9.984336 2.498497 4.713490 4.524660 1.776397 37 H 9.041588 2.475768 4.854601 4.871506 1.774393 38 H 8.708386 4.031755 2.590981 3.460233 3.479933 39 H 10.524010 4.309885 4.524473 4.584988 3.530546 40 H 13.938096 4.492689 6.144220 4.648777 6.444176 41 H 13.000181 5.796717 6.597034 6.121138 5.549522 42 H 11.824375 4.890379 3.588092 2.544641 6.823646 43 H 6.630902 5.145047 4.654721 5.372550 5.919687 44 H 11.034062 6.955124 4.763837 5.186171 7.107914 45 H 4.580172 6.837131 5.914424 7.076270 6.693315 46 H 4.596625 5.569435 4.485377 6.007386 3.808867 47 H 2.673788 8.950446 7.708708 9.122375 8.184979 48 H 2.674431 8.045502 6.697126 8.343830 6.072769 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979799 4.813901 0.000000 39 H 3.150840 4.694775 2.413521 0.000000 40 H 4.942835 6.142395 6.049014 4.950044 0.000000 41 H 4.508294 6.276450 4.768311 2.500099 4.298667 42 H 6.392813 7.164346 4.507438 5.345850 4.639830 43 H 6.815963 5.598579 6.650126 8.331172 9.347684 44 H 7.242564 8.325090 3.665313 4.650116 7.100215 45 H 7.997201 6.729760 7.455361 9.302936 11.181127 46 H 5.517913 4.921061 4.374376 6.001118 9.482331 47 H 9.728409 8.524030 8.818600 10.742204 13.283618 48 H 7.835713 7.199006 6.444898 8.069125 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217748 0.000000 43 H 10.472520 7.597212 0.000000 44 H 5.775712 4.165363 9.283973 0.000000 45 H 11.649130 9.214177 2.256017 10.091652 0.000000 46 H 8.468135 7.982782 4.790289 7.426833 4.295988 47 H 13.195832 11.109554 4.703403 11.264676 2.453587 48 H 10.510184 10.134638 6.341525 8.971554 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333586469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000002 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2850 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1635 1439. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000508 -0.000003017 -0.000002101 2 9 0.000000410 -0.000001981 -0.000000465 3 9 -0.000000130 0.000001264 0.000000474 4 8 -0.000000081 0.000001220 0.000000416 5 7 0.000000145 -0.000001077 0.000002726 6 7 0.000000361 -0.000000290 -0.000001540 7 7 0.000000158 0.000000214 0.000003098 8 7 -0.000000174 -0.000001000 0.000004714 9 7 -0.000000285 0.000002137 -0.000000781 10 6 0.000000065 0.000000042 0.000000165 11 6 -0.000000022 -0.000000371 -0.000001230 12 6 0.000000124 -0.000001071 0.000001352 13 6 -0.000000172 0.000000441 -0.000000076 14 6 -0.000000037 0.000000733 -0.000002585 15 6 0.000000211 -0.000000754 -0.000001047 16 6 -0.000000183 -0.000000773 0.000000296 17 6 -0.000000356 0.000001712 0.000000587 18 6 -0.000000224 -0.000001175 -0.000001646 19 6 0.000000539 -0.000000388 0.000000413 20 6 -0.000000493 0.000002058 0.000000699 21 6 0.000000201 -0.000001232 0.000003545 22 6 0.000000676 -0.000002303 -0.000001610 23 6 -0.000000417 0.000001086 -0.000000132 24 6 0.000000264 -0.000000366 -0.000001234 25 6 -0.000000440 0.000000274 0.000005234 26 6 0.000000499 -0.000001210 -0.000001469 27 6 -0.000000161 0.000001127 -0.000001352 28 6 0.000000166 -0.000000599 -0.000001228 29 6 -0.000000309 0.000001622 -0.000000712 30 6 -0.000000073 0.000000982 -0.000001245 31 6 -0.000000598 0.000001337 -0.000000643 32 1 0.000000330 -0.000001078 -0.000001740 33 1 0.000000213 -0.000001322 0.000001255 34 1 0.000000374 -0.000002156 0.000000888 35 1 -0.000000272 0.000001819 -0.000002110 36 1 -0.000000151 0.000001433 -0.000002337 37 1 -0.000000083 0.000000674 -0.000003494 38 1 -0.000000418 0.000001483 0.000001552 39 1 -0.000000484 0.000002567 0.000000808 40 1 0.000000154 -0.000001254 -0.000000211 41 1 -0.000000680 0.000003128 0.000000834 42 1 0.000000439 -0.000002516 0.000003214 43 1 0.000000752 -0.000003328 -0.000001984 44 1 -0.000000323 0.000000975 0.000005463 45 1 0.000000504 -0.000002253 -0.000002014 46 1 -0.000000246 0.000001573 -0.000000643 47 1 0.000000277 -0.000001135 -0.000001670 48 1 -0.000000559 0.000002746 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005463 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000092 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= 1.46D-11 DEPred=-2.37D-11 R=-6.14D-01 Trust test=-6.14D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.77599570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44224 0.55776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 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1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 -0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00245 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 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0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09215 -0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05437 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00001 0.00000 0.00001 1.12604 D55 -0.97613 -0.00000 0.00001 0.00000 0.00001 -0.97612 D56 -3.06563 0.00000 0.00001 0.00000 0.00001 -3.06562 D57 -1.06837 0.00000 0.00001 0.00000 0.00001 -1.06837 D58 3.11265 0.00000 0.00001 0.00000 0.00001 3.11265 D59 1.02315 0.00000 0.00001 0.00000 0.00001 1.02316 D60 -3.11751 -0.00000 0.00001 0.00000 0.00001 -3.11750 D61 1.06351 0.00000 0.00001 0.00000 0.00001 1.06352 D62 -1.02599 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-0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D86 -3.13622 -0.00000 -0.00001 0.00000 -0.00001 -3.13623 D87 3.13941 0.00000 0.00000 -0.00000 0.00000 3.13942 D88 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D89 -3.05326 -0.00000 -0.00005 0.00000 -0.00004 -3.05330 D90 0.08884 -0.00000 -0.00005 0.00000 -0.00004 0.08880 D91 0.09224 -0.00000 -0.00005 0.00000 -0.00005 0.09219 D92 -3.04885 -0.00000 -0.00005 0.00000 -0.00005 -3.04890 D93 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 -0.00000 0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 -0.00001 0.00000 -0.00001 0.01131 D103 0.00404 0.00000 -0.00000 0.00000 -0.00000 0.00404 D104 -3.13078 -0.00000 -0.00001 0.00000 -0.00001 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 -0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D112 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 -0.00000 0.00000 -0.00071 D118 -3.14105 0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.612930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704282 2.570923 2 9 0 -3.564820 -1.109977 1.739314 3 9 0 -6.999551 -1.094728 -1.432813 4 8 0 -0.861947 0.278060 -1.256853 5 7 0 -2.124833 2.034349 0.723229 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821422 2.733844 -0.390130 8 7 0 -3.503556 3.733395 0.726712 9 7 0 8.642971 0.946360 -1.673443 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886020 -1.565478 0.263596 12 6 0 -1.425657 0.802115 1.021569 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803085 -2.517111 -0.931027 15 6 0 0.477277 -1.386077 0.874180 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250991 -1.770247 18 6 0 2.648435 -0.970088 1.060241 19 6 0 -5.297761 -1.109806 0.177562 20 6 0 -4.837586 -0.460829 -2.112654 21 6 0 -3.129640 2.640729 1.372352 22 6 0 2.400715 -1.306945 2.367878 23 6 0 -5.712831 -0.887143 -1.126574 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678049 3.740844 -0.344523 26 6 0 5.121889 -0.592251 1.253812 27 6 0 4.010133 -0.145492 -0.841770 28 6 0 6.330834 -0.203722 0.702303 29 6 0 5.214307 0.244682 -1.404723 30 6 0 6.383947 0.218553 -0.633787 31 6 0 7.629337 0.619727 -1.207265 32 1 0 -1.530003 -2.010453 1.028559 33 1 0 -0.367219 1.031183 1.170260 34 1 0 -1.840321 0.404095 1.947701 35 1 0 -0.145411 -2.104237 -1.697321 36 1 0 -1.793420 -2.677839 -1.364705 37 1 0 -0.405319 -3.484084 -0.612450 38 1 0 -1.056707 1.232900 -1.319142 39 1 0 -2.797719 0.074424 -2.524081 40 1 0 -5.986096 -1.444428 0.944389 41 1 0 -5.196001 -0.299730 -3.123038 42 1 0 -3.543980 2.261830 2.296354 43 1 0 3.083540 -1.339300 3.204855 44 1 0 -2.698149 4.503504 -1.110948 45 1 0 5.101931 -0.923743 2.286714 46 1 0 3.099310 -0.127518 -1.429608 47 1 0 7.236914 -0.227477 1.298207 48 1 0 5.255663 0.571110 -2.438478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329912 8.709044 3.119501 4.804410 7 N 5.922097 4.727466 6.523662 2.775370 1.349415 8 N 7.145112 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841557 15.776959 9.537486 11.084825 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662119 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793658 6.066202 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127950 5.860861 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123664 5.183634 6.606412 25 C 7.063501 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547303 7.726288 27 C 4.971126 8.060530 11.066323 4.908039 6.696173 28 C 6.074675 9.991029 13.529663 7.470375 8.746868 29 C 6.288425 9.423011 12.287112 6.078144 7.848188 30 C 6.761767 10.313805 13.471495 7.272877 8.805563 31 C 8.186358 11.703989 14.730736 8.498300 10.043495 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948875 6.933131 2.526415 5.187009 36 H 4.785421 3.902689 5.441937 3.101067 5.164690 37 H 3.825405 4.598872 7.061580 3.844150 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417574 6.092138 4.873800 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683347 44 H 7.998423 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686018 12.661358 7.040528 7.963725 46 H 4.900507 7.444321 10.145072 3.985711 6.049797 47 H 6.774614 10.846697 14.521967 8.507376 9.648252 48 H 7.112147 9.903581 12.408732 6.237569 8.161445 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956619 2.253001 0.000000 9 N 7.607158 10.693246 12.691195 0.000000 10 C 3.226061 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424066 1.545775 13 C 4.665947 3.410362 4.382625 11.816237 1.533407 14 C 3.019356 5.376069 7.007815 10.088349 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516726 4.293473 4.650958 12.916638 2.574844 17 C 5.491901 3.694711 4.702142 12.207955 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846424 5.213526 5.193971 14.212602 3.864356 20 C 6.826894 4.719139 5.237667 13.560918 3.841579 21 C 6.050144 2.196917 1.323096 12.277708 3.593239 22 C 2.313746 6.462277 7.934662 7.770162 4.805991 23 C 7.388676 5.366280 5.446553 14.482743 4.329510 24 C 2.452232 6.701660 8.602779 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736297 4.116249 26 C 3.741236 7.872422 9.663713 4.830544 6.827988 27 C 2.827724 6.519324 8.600083 4.831874 5.607092 28 C 4.875227 8.733956 10.593239 3.508965 7.927545 29 C 4.212377 7.531720 9.628877 3.510028 6.899300 30 C 5.068371 8.585694 10.581483 2.591095 7.963283 31 C 6.462915 9.718748 11.720772 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448670 2.159093 34 H 4.056041 3.300537 3.916810 11.104330 2.193421 35 H 2.787443 5.284391 7.157585 9.302815 2.826532 36 H 4.057028 5.498809 6.957191 11.052077 2.764092 37 H 3.253379 6.381019 7.967711 10.130453 3.498705 38 H 3.781095 1.923717 4.052784 9.710375 1.932044 39 H 5.263831 3.546748 4.945091 11.505357 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568758 5.297088 5.826752 13.970369 4.711690 42 H 6.400985 3.226019 2.151955 12.884546 4.001868 43 H 3.357589 7.319363 8.675440 7.741402 5.824767 44 H 7.099274 2.102362 2.149127 11.899188 4.950428 45 H 4.104646 8.275039 9.908428 5.631971 7.117401 46 H 2.446319 5.786321 7.946962 5.651977 4.828369 47 H 5.842011 9.678500 11.461798 3.490787 8.905504 48 H 4.841937 7.678430 9.835771 3.492842 7.228840 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443019 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565995 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166253 6.698399 8.332608 6.601813 4.727230 27 C 5.216369 5.823899 7.054957 5.366527 4.118811 28 C 7.357298 7.827949 9.436253 7.675437 5.974247 29 C 6.578295 7.091314 8.324558 6.637839 5.503837 30 C 7.539263 8.004415 9.437792 7.695820 6.303773 31 C 8.913465 9.327051 10.736867 9.001211 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615286 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945662 5.448418 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352983 6.869395 8.599116 6.910999 4.857616 46 H 4.562623 5.229513 6.210439 4.602980 3.710318 47 H 8.297152 8.727927 10.419697 8.651792 6.871306 48 H 7.041767 7.527637 8.575415 6.965483 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287123 6.820671 4.493861 4.968099 22 C 6.653919 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318855 7.248288 5.537533 5.044199 26 C 9.122907 9.148626 2.509623 10.487864 10.513872 27 C 8.113220 7.573739 2.480287 9.413067 8.944088 28 C 10.318472 10.142677 3.778293 11.675640 11.520577 29 C 9.433831 8.741767 3.759709 10.716429 10.101458 30 C 10.463310 9.965837 4.270439 11.784954 11.338933 31 C 11.808579 11.183247 5.698989 13.115598 12.546374 32 H 2.737041 3.851306 4.306125 3.966278 4.817536 33 H 4.135217 4.487857 3.620961 5.466217 5.743501 34 H 2.891718 4.126244 4.777541 4.168834 5.120369 35 H 4.553600 3.838182 4.086076 5.572324 4.988967 36 H 3.356483 2.997681 5.341054 4.137357 3.839467 37 H 4.534306 4.626661 4.294588 5.495208 5.570967 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665860 4.780479 7.093608 4.351202 5.340941 43 H 7.572335 8.327944 2.219235 8.914223 9.580806 44 H 5.757949 4.867453 7.953630 6.318821 5.497746 45 H 9.245021 9.539576 2.743361 10.613046 10.879464 46 H 7.351391 6.614979 2.666938 8.605736 7.973202 47 H 11.249335 11.172312 4.654271 12.615563 12.549182 48 H 9.774625 8.825222 4.627522 11.001995 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816096 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589255 7.943986 0.000000 26 C 8.863066 3.026007 11.097043 1.402629 9.064736 27 C 7.977576 3.773730 9.755367 1.402182 7.751300 28 C 9.901537 4.408749 12.200890 2.424060 9.890168 29 C 9.114529 4.955438 10.989119 2.424701 8.696922 30 C 10.019973 5.215676 12.157197 2.801043 9.726767 31 C 11.246975 6.620589 13.427234 4.229613 10.804069 32 H 4.930571 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816096 6.126254 4.646953 3.869983 34 H 2.644977 4.592449 5.110264 6.042224 4.134003 35 H 6.390869 4.862537 5.727411 4.886717 6.512242 36 H 6.128958 5.779472 4.315678 6.388859 6.559180 37 H 6.991044 4.636390 5.931114 5.351709 7.578699 38 H 3.677386 5.656739 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413556 4.267016 40 H 5.003099 8.507868 2.161972 9.978244 6.284227 41 H 5.755404 9.427340 2.144303 9.832592 5.512392 42 H 1.081213 6.934023 5.131899 8.204518 3.148262 43 H 7.602782 1.080661 9.815389 2.947048 8.461789 44 H 3.134150 8.477143 6.176377 8.508763 1.081417 45 H 9.016667 2.729469 11.340677 2.164275 9.445098 46 H 7.369802 4.037323 8.850010 2.145964 7.037010 47 H 10.756279 5.069346 13.191309 3.407429 10.805213 48 H 9.440288 5.897361 11.142506 3.408302 8.796343 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724756 4.959238 6.826997 6.196980 7.035141 34 H 7.067288 6.504691 8.287836 7.812294 8.621896 35 H 6.224126 4.673028 7.163233 5.859148 7.011346 36 H 7.682956 6.353540 8.740554 7.592824 8.705899 37 H 6.511195 5.540306 7.606912 6.790551 7.733312 38 H 6.937314 5.272639 7.792682 6.348978 7.540686 39 H 8.799837 7.016080 9.685938 8.091632 9.375339 40 H 11.144922 10.237294 12.381628 11.568079 12.580704 41 H 11.211657 9.485825 12.145385 10.565203 11.855808 42 H 9.183135 8.526878 10.302034 9.719797 10.551040 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628697 8.166190 10.342552 8.990596 10.053505 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352655 3.259401 0.000000 34 H 9.983723 2.602146 1.779799 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713485 4.524660 1.776397 37 H 9.041613 2.475765 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309880 4.524475 4.584989 3.530557 40 H 13.938090 4.492687 6.144220 4.648776 6.444189 41 H 13.000188 5.796712 6.597035 6.121140 5.549538 42 H 11.824334 4.890380 3.588090 2.544640 6.823654 43 H 6.630902 5.145046 4.654730 5.372548 5.919678 44 H 11.034037 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837137 5.914374 7.076224 6.693333 46 H 4.596625 5.569431 4.485390 6.007394 3.808845 47 H 2.673788 8.950450 7.708660 9.122331 8.184995 48 H 2.674431 8.045500 6.697123 8.343827 6.072758 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150829 4.694772 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345863 4.639837 43 H 6.815960 5.598576 6.650144 8.331178 9.347677 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997224 6.729807 7.455343 9.302933 11.181114 46 H 5.517894 4.921047 4.374405 6.001133 9.482337 47 H 9.728429 8.524073 8.818581 10.742201 13.283605 48 H 7.835702 7.199006 6.444912 8.069137 11.911478 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597206 0.000000 44 H 5.775711 4.165362 9.283989 0.000000 45 H 11.649130 9.214106 2.256009 10.091599 0.000000 46 H 8.468149 7.982799 4.790294 7.426872 4.295988 47 H 13.195833 11.109484 4.703400 11.264621 2.453586 48 H 10.510198 10.134638 6.341530 8.971576 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335607446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000002699 -0.000001906 2 9 0.000000404 -0.000002002 -0.000000329 3 9 -0.000000294 0.000001262 0.000000383 4 8 -0.000000298 0.000001323 0.000000586 5 7 0.000000099 -0.000000765 0.000002601 6 7 0.000000092 -0.000000234 -0.000001373 7 7 -0.000000256 0.000000285 0.000003583 8 7 -0.000000094 -0.000000798 0.000004840 9 7 -0.000000317 0.000002072 -0.000000746 10 6 -0.000000073 0.000000082 0.000000224 11 6 0.000000097 -0.000000320 -0.000001405 12 6 0.000000164 -0.000001101 0.000001249 13 6 -0.000000112 0.000000352 0.000000255 14 6 -0.000000118 0.000000945 -0.000002416 15 6 0.000000152 -0.000000974 -0.000001452 16 6 0.000000169 -0.000000626 -0.000000138 17 6 -0.000000293 0.000001749 0.000000655 18 6 0.000000332 -0.000001057 -0.000001417 19 6 0.000000082 -0.000000396 0.000000023 20 6 -0.000000438 0.000002070 0.000000590 21 6 0.000000334 -0.000001809 0.000003588 22 6 0.000000517 -0.000002476 -0.000001812 23 6 -0.000000190 0.000000969 0.000000412 24 6 0.000000104 -0.000000415 -0.000001370 25 6 -0.000000057 0.000000201 0.000004511 26 6 0.000000325 -0.000001184 -0.000001631 27 6 -0.000000138 0.000001037 -0.000000909 28 6 0.000000189 -0.000000516 -0.000001623 29 6 -0.000000173 0.000001671 -0.000000663 30 6 -0.000000050 0.000000890 -0.000001039 31 6 -0.000000570 0.000001439 -0.000000717 32 1 0.000000304 -0.000001176 -0.000001739 33 1 0.000000190 -0.000001291 0.000001273 34 1 0.000000415 -0.000002157 0.000000899 35 1 -0.000000283 0.000001782 -0.000002126 36 1 -0.000000186 0.000001370 -0.000002387 37 1 -0.000000002 0.000000611 -0.000003544 38 1 -0.000000295 0.000001321 0.000001624 39 1 -0.000000546 0.000002580 0.000000755 40 1 0.000000252 -0.000001236 -0.000000195 41 1 -0.000000651 0.000003137 0.000000856 42 1 0.000000378 -0.000002585 0.000003266 43 1 0.000000716 -0.000003330 -0.000001994 44 1 -0.000000405 0.000001104 0.000005465 45 1 0.000000511 -0.000002314 -0.000001954 46 1 -0.000000315 0.000001628 -0.000000695 47 1 0.000000248 -0.000001187 -0.000001684 48 1 -0.000000551 0.000002765 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005465 RMS 0.000001492 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 0.000000040 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= 9.09D-12 DEPred=-2.61D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.43105690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58412 0.41588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89048 0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 -0.00000 -0.00000 0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 0.00000 1.94103 A16 1.96906 0.00000 -0.00000 0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 0.00000 -0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 -0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 -0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 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0.00000 1.92724 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 -0.00000 0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 0.00000 2.06909 A61 2.08514 0.00000 -0.00000 0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 0.00000 -0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 0.00000 2.08471 A65 2.07305 -0.00000 -0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 -0.00000 0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 0.00000 2.12287 A68 2.15785 -0.00000 -0.00000 0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 -0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.314872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704269 2.570929 2 9 0 -3.564822 -1.109977 1.739314 3 9 0 -6.999547 -1.094735 -1.432820 4 8 0 -0.861946 0.278062 -1.256849 5 7 0 -2.124838 2.034351 0.723229 6 7 0 1.547884 -1.024377 0.235686 7 7 0 -1.821425 2.733846 -0.390129 8 7 0 -3.503565 3.733393 0.726707 9 7 0 8.642973 0.946351 -1.673448 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886020 -1.565475 0.263601 12 6 0 -1.425660 0.802118 1.021571 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803084 -2.517110 -0.931020 15 6 0 0.477278 -1.386072 0.874184 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505736 -0.250992 -1.770248 18 6 0 2.648436 -0.970084 1.060243 19 6 0 -5.297761 -1.109810 0.177559 20 6 0 -4.837582 -0.460833 -2.112657 21 6 0 -3.129648 2.640729 1.372348 22 6 0 2.400716 -1.306934 2.367881 23 6 0 -5.712828 -0.887148 -1.126578 24 6 0 3.943318 -0.567490 0.493732 25 6 0 -2.678054 3.740844 -0.344526 26 6 0 5.121895 -0.592272 1.253804 27 6 0 4.010130 -0.145474 -0.841765 28 6 0 6.330840 -0.203746 0.702295 29 6 0 5.214304 0.244698 -1.404719 30 6 0 6.383949 0.218548 -0.633790 31 6 0 7.629339 0.619719 -1.207270 32 1 0 -1.530002 -2.010450 1.028564 33 1 0 -0.367224 1.031188 1.170264 34 1 0 -1.840326 0.404098 1.947703 35 1 0 -0.145411 -2.104236 -1.697315 36 1 0 -1.793419 -2.677841 -1.364698 37 1 0 -0.405316 -3.484081 -0.612442 38 1 0 -1.056707 1.232902 -1.319139 39 1 0 -2.797715 0.074423 -2.524080 40 1 0 -5.986096 -1.444432 0.944384 41 1 0 -5.195996 -0.299735 -3.123042 42 1 0 -3.543991 2.261830 2.296349 43 1 0 3.083541 -1.339284 3.204859 44 1 0 -2.698153 4.503504 -1.110952 45 1 0 5.101940 -0.923781 2.286702 46 1 0 3.099304 -0.127484 -1.429597 47 1 0 7.236923 -0.227517 1.298193 48 1 0 5.255657 0.571141 -2.438470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742975 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064534 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329914 8.709043 3.119501 4.804414 7 N 5.922093 4.727467 6.523664 2.775370 1.349415 8 N 7.145110 4.948471 6.340053 4.780372 2.188069 9 N 9.346511 12.841561 15.776957 9.537486 11.084834 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361970 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091199 6.377391 2.814714 5.019898 15 C 1.747558 4.142856 7.830074 3.017311 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251823 9.965666 4.387432 5.650164 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133287 4.650503 21 C 5.946306 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001795 10.141761 5.127947 5.860862 23 C 7.489518 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630068 11.123664 5.183633 6.606418 25 C 7.063497 5.353430 6.575904 4.015152 2.087647 26 C 4.700494 8.715664 12.425771 6.547306 7.726305 27 C 4.971126 8.060530 11.066320 4.908034 6.696168 28 C 6.074674 9.991036 13.529663 7.470378 8.746885 29 C 6.288425 9.423012 12.287109 6.078141 7.848186 30 C 6.761766 10.313809 13.471493 7.272876 8.805571 31 C 8.186358 11.703993 14.730734 8.498300 10.043503 32 H 2.768740 2.335917 6.067362 3.302529 4.099691 33 H 3.269597 3.890121 7.435275 2.588982 2.072530 34 H 3.396704 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948873 6.933126 2.526416 5.187009 36 H 4.785422 3.902685 5.441933 3.101070 5.164690 37 H 3.825407 4.598870 7.061578 3.844151 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933472 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417573 6.092134 4.873799 2.130833 43 H 2.446577 6.811839 11.101196 6.171670 6.683346 44 H 7.998419 6.355022 7.067240 4.609480 3.128838 45 H 4.431603 8.686027 12.661361 7.040533 7.963749 46 H 4.900507 7.444318 10.145067 3.985700 6.049780 47 H 6.774614 10.846706 14.521969 8.507381 9.648274 48 H 7.112146 9.903580 12.408727 6.237562 8.161435 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956624 2.253001 0.000000 9 N 7.607158 10.693253 12.691206 0.000000 10 C 3.226063 2.969901 4.486492 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424073 1.545775 13 C 4.665947 3.410363 4.382623 11.816238 1.533407 14 C 3.019354 5.376070 7.007814 10.088347 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293475 4.650957 12.916640 2.574844 17 C 5.491900 3.694711 4.702139 12.207953 2.546485 18 C 1.376248 5.983505 7.751197 6.861505 4.433053 19 C 6.846424 5.213528 5.193970 14.212602 3.864356 20 C 6.826893 4.719140 5.237664 13.560915 3.841579 21 C 6.050149 2.196917 1.323096 12.277719 3.593238 22 C 2.313746 6.462275 7.934664 7.770161 4.805990 23 C 7.388676 5.366282 5.446551 14.482742 4.329510 24 C 2.452232 6.701664 8.602787 5.392137 5.542896 25 C 6.395509 1.322852 1.352428 11.736306 4.116248 26 C 3.741235 7.872437 9.663735 4.830544 6.827993 27 C 2.827725 6.519317 8.600077 4.831874 5.607089 28 C 4.875226 8.733971 10.593260 3.508965 7.927550 29 C 4.212377 7.531715 9.628874 3.510028 6.899299 30 C 5.068370 8.585700 10.581494 2.591095 7.963285 31 C 6.462915 9.718754 11.720783 1.162525 9.281025 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960814 2.729207 4.163567 9.448679 2.159093 34 H 4.056046 3.300537 3.916810 11.104338 2.193421 35 H 2.787442 5.284392 7.157583 9.302813 2.826532 36 H 4.057027 5.498811 6.957190 11.052075 2.764093 37 H 3.253375 6.381020 7.967710 10.130448 3.498705 38 H 3.781096 1.923717 4.052784 9.710377 1.932044 39 H 5.263830 3.546748 4.945089 11.505354 2.707553 40 H 7.578888 6.048423 5.746323 15.052526 4.727222 41 H 7.568756 5.297089 5.826750 13.970365 4.711690 42 H 6.400990 3.226019 2.151955 12.884559 4.001867 43 H 3.357589 7.319360 8.675440 7.741401 5.824766 44 H 7.099277 2.102362 2.149127 11.899196 4.950428 45 H 4.104644 8.275061 9.908459 5.631971 7.117408 46 H 2.446322 5.786300 7.946942 5.651977 4.828363 47 H 5.842010 9.678521 11.461827 3.490787 8.905510 48 H 4.841939 7.678417 9.835759 3.492842 7.228836 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443024 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741486 4.802046 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524522 24 C 4.936743 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698413 8.332612 6.601805 4.727229 27 C 5.216370 5.823896 7.054955 5.366531 4.118811 28 C 7.357297 7.827962 9.436257 7.675431 5.974247 29 C 6.578296 7.091314 8.324556 6.637841 5.503838 30 C 7.539263 8.004422 9.437792 7.695818 6.303773 31 C 8.913465 9.327058 10.736868 9.001209 7.714118 32 H 1.094479 2.814511 2.631270 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146781 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119045 35 H 2.164246 4.180703 3.539687 1.090966 2.741552 36 H 2.170734 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009651 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615282 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448417 7.188406 5.796432 3.496690 44 H 6.481182 4.457257 5.009815 7.274111 6.979343 45 H 6.352981 6.869414 8.599122 6.910987 4.857614 46 H 4.562625 5.229501 6.210433 4.602991 3.710320 47 H 8.297151 8.727945 10.419702 8.651782 6.871305 48 H 7.041769 7.527631 8.575411 6.965489 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820677 4.493859 4.968097 22 C 6.653921 7.288711 1.372863 8.006430 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791931 1.469603 9.262376 9.160177 25 C 4.871493 4.318854 7.248291 5.537534 5.044199 26 C 9.122911 9.148627 2.509623 10.487868 10.513873 27 C 8.113219 7.573735 2.480287 9.413065 8.944083 28 C 10.318476 10.142678 3.778293 11.675643 11.520577 29 C 9.433830 8.741763 3.759709 10.716427 10.101454 30 C 10.463311 9.965835 4.270439 11.784955 11.338931 31 C 11.808581 11.183245 5.698989 13.115598 12.546371 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620966 5.466217 5.743501 34 H 2.891718 4.126244 4.777546 4.168834 5.120368 35 H 4.553597 3.838179 4.086075 5.572320 4.988963 36 H 3.356479 2.997682 5.341053 4.137353 3.839466 37 H 4.534304 4.626661 4.294585 5.495206 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602949 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915400 3.400079 1.084108 42 H 3.665858 4.780476 7.093615 4.351199 5.340937 43 H 7.572337 8.327944 2.219235 8.914226 9.580806 44 H 5.757950 4.867453 7.953632 6.318822 5.497746 45 H 9.245027 9.539579 2.743360 10.613051 10.879466 46 H 7.351386 6.614972 2.666938 8.605731 7.973196 47 H 11.249341 11.172314 4.654271 12.615568 12.549184 48 H 9.774621 8.825216 4.627522 11.001992 10.151089 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036206 8.844042 0.000000 24 C 7.816104 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589255 7.943991 0.000000 26 C 8.863087 3.026008 11.097045 1.402629 9.064754 27 C 7.977572 3.773729 9.755364 1.402182 7.751292 28 C 9.901557 4.408750 12.200891 2.424060 9.890186 29 C 9.114527 4.955437 10.989116 2.424701 8.696917 30 C 10.019984 5.215675 12.157196 2.801043 9.726774 31 C 11.246986 6.620588 13.427233 4.229612 10.804078 32 H 4.930569 4.211799 4.837611 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646960 3.869982 34 H 2.644976 4.592453 5.110264 6.042231 4.134002 35 H 6.390868 4.862538 5.727406 4.886715 6.512241 36 H 6.128956 5.779472 4.315675 6.388857 6.559180 37 H 6.991043 4.636390 5.931112 5.351704 7.578699 38 H 3.677386 5.656736 5.119683 5.614995 3.141403 39 H 4.677420 7.270703 3.372761 7.413554 4.267015 40 H 5.003098 8.507871 2.161972 9.978245 6.284228 41 H 5.755402 9.427339 2.144303 9.832589 5.512392 42 H 1.081213 6.934027 5.131895 8.204528 3.148262 43 H 7.602784 1.080661 9.815391 2.947048 8.461786 44 H 3.134150 8.477142 6.176378 8.508768 1.081417 45 H 9.016696 2.729470 11.340680 2.164275 9.445125 46 H 7.369785 4.037322 8.850005 2.145964 7.036988 47 H 10.756306 5.069346 13.191311 3.407429 10.805239 48 H 9.440279 5.897360 11.142501 3.408302 8.796329 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805122 6.137534 8.072389 7.516131 8.388234 33 H 5.724773 4.959236 6.827013 6.196980 7.035149 34 H 7.067303 6.504690 8.287850 7.812295 8.621904 35 H 6.224118 4.673033 7.163226 5.859151 7.011344 36 H 7.682949 6.353544 8.740548 7.592827 8.705896 37 H 6.511182 5.540311 7.606900 6.790555 7.733307 38 H 6.937321 5.272632 7.792689 6.348973 7.540688 39 H 8.799837 7.016074 9.685938 8.091627 9.375336 40 H 11.144926 10.237293 12.381632 11.568078 12.580705 41 H 11.211656 9.485820 12.145384 10.565197 11.855805 42 H 9.183157 8.526876 10.302056 9.719797 10.551052 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628715 8.166181 10.342570 8.990589 10.053511 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352663 3.259400 0.000000 34 H 9.983731 2.602145 1.779798 0.000000 35 H 8.252685 3.058808 4.254773 4.738210 0.000000 36 H 9.984340 2.498500 4.713486 4.524659 1.776397 37 H 9.041608 2.475765 4.854601 4.871503 1.774394 38 H 8.708381 4.031755 2.590985 3.460236 3.479938 39 H 10.524010 4.309881 4.524474 4.584989 3.530555 40 H 13.938092 4.492687 6.144220 4.648777 6.444185 41 H 13.000184 5.796714 6.597035 6.121140 5.549535 42 H 11.824346 4.890378 3.588091 2.544640 6.823652 43 H 6.630901 5.145046 4.654728 5.372550 5.919679 44 H 11.034044 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837134 5.914397 7.076245 6.693321 46 H 4.596624 5.569433 4.485378 6.007385 3.808858 47 H 2.673788 8.950448 7.708680 9.122349 8.184986 48 H 2.674430 8.045502 6.697118 8.343823 6.072766 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942843 6.142393 6.049011 4.950044 0.000000 41 H 4.508292 6.276447 4.768307 2.500100 4.298667 42 H 6.392817 7.164345 4.507442 5.345859 4.639835 43 H 6.815961 5.598577 6.650140 8.331176 9.347680 44 H 7.242558 8.325091 3.665313 4.650118 7.100206 45 H 7.997213 6.729787 7.455354 9.302934 11.181120 46 H 5.517904 4.921062 4.374389 6.001125 9.482333 47 H 9.728419 8.524057 8.818591 10.742202 13.283610 48 H 7.835709 7.199015 6.444903 8.069130 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472523 7.597210 0.000000 44 H 5.775710 4.165362 9.283985 0.000000 45 H 11.649130 9.214137 2.256012 10.091626 0.000000 46 H 8.468142 7.982785 4.790292 7.426849 4.295988 47 H 13.195833 11.109512 4.703401 11.264647 2.453586 48 H 10.510191 10.134631 6.341528 8.971559 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335150619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2793 2611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000589 -0.000002731 -0.000001865 2 9 0.000000413 -0.000002000 -0.000000316 3 9 -0.000000244 0.000001274 0.000000410 4 8 -0.000000292 0.000001269 0.000000574 5 7 0.000000089 -0.000000938 0.000002799 6 7 0.000000066 -0.000000216 -0.000001294 7 7 -0.000000131 0.000000394 0.000003267 8 7 0.000000156 -0.000000988 0.000004776 9 7 -0.000000399 0.000002052 -0.000000705 10 6 0.000000024 0.000000055 0.000000174 11 6 0.000000114 -0.000000317 -0.000001392 12 6 0.000000214 -0.000001213 0.000001238 13 6 -0.000000046 0.000000403 0.000000245 14 6 -0.000000103 0.000000958 -0.000002419 15 6 0.000000287 -0.000000935 -0.000001533 16 6 0.000000118 -0.000000669 0.000000005 17 6 -0.000000393 0.000001752 0.000000523 18 6 0.000000211 -0.000001041 -0.000001544 19 6 0.000000045 -0.000000391 0.000000010 20 6 -0.000000421 0.000002064 0.000000631 21 6 0.000000082 -0.000001471 0.000003567 22 6 0.000000557 -0.000002494 -0.000001797 23 6 -0.000000221 0.000000985 0.000000326 24 6 0.000000116 -0.000000424 -0.000001348 25 6 -0.000000312 0.000000299 0.000004718 26 6 0.000000298 -0.000001181 -0.000001615 27 6 -0.000000179 0.000001008 -0.000000902 28 6 0.000000161 -0.000000542 -0.000001477 29 6 -0.000000294 0.000001652 -0.000000737 30 6 -0.000000150 0.000000864 -0.000000995 31 6 -0.000000226 0.000001545 -0.000000878 32 1 0.000000270 -0.000001180 -0.000001727 33 1 0.000000220 -0.000001270 0.000001269 34 1 0.000000389 -0.000002166 0.000000920 35 1 -0.000000287 0.000001784 -0.000002116 36 1 -0.000000206 0.000001369 -0.000002396 37 1 -0.000000007 0.000000614 -0.000003539 38 1 -0.000000320 0.000001348 0.000001655 39 1 -0.000000526 0.000002575 0.000000762 40 1 0.000000249 -0.000001232 -0.000000190 41 1 -0.000000641 0.000003132 0.000000877 42 1 0.000000420 -0.000002612 0.000003255 43 1 0.000000732 -0.000003341 -0.000001972 44 1 -0.000000372 0.000001044 0.000005474 45 1 0.000000504 -0.000002283 -0.000001951 46 1 -0.000000301 0.000001593 -0.000000693 47 1 0.000000274 -0.000001147 -0.000001671 48 1 -0.000000529 0.000002746 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005474 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 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= -1.06D-10 DEPred=-8.31D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.50545575D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 -0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 -0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.453254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704294 2.570918 2 9 0 -3.564819 -1.109976 1.739314 3 9 0 -6.999553 -1.094721 -1.432809 4 8 0 -0.861947 0.278058 -1.256855 5 7 0 -2.124829 2.034348 0.723230 6 7 0 1.547882 -1.024380 0.235682 7 7 0 -1.821420 2.733843 -0.390129 8 7 0 -3.503551 3.733394 0.726717 9 7 0 8.642969 0.946368 -1.673439 10 6 0 -1.552118 -0.212996 -0.137303 11 6 0 -0.886021 -1.565480 0.263594 12 6 0 -1.425653 0.802113 1.021567 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803087 -2.517113 -0.931030 15 6 0 0.477277 -1.386082 0.874177 16 6 0 -3.962272 -0.887624 0.467561 17 6 0 -3.505740 -0.250989 -1.770247 18 6 0 2.648434 -0.970091 1.060239 19 6 0 -5.297762 -1.109802 0.177564 20 6 0 -4.837588 -0.460825 -2.112653 21 6 0 -3.129634 2.640728 1.372355 22 6 0 2.400715 -1.306954 2.367875 23 6 0 -5.712832 -0.887138 -1.126572 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678046 3.740844 -0.344520 26 6 0 5.121885 -0.592235 1.253817 27 6 0 4.010134 -0.145506 -0.841775 28 6 0 6.330830 -0.203704 0.702310 29 6 0 5.214308 0.244670 -1.404727 30 6 0 6.383946 0.218557 -0.633786 31 6 0 7.629335 0.619732 -1.207262 32 1 0 -1.530004 -2.010455 1.028555 33 1 0 -0.367216 1.031180 1.170257 34 1 0 -1.840317 0.404092 1.947700 35 1 0 -0.145410 -2.104240 -1.697323 36 1 0 -1.793422 -2.677837 -1.364710 37 1 0 -0.405324 -3.484087 -0.612453 38 1 0 -1.056708 1.232899 -1.319144 39 1 0 -2.797720 0.074425 -2.524081 40 1 0 -5.986096 -1.444423 0.944391 41 1 0 -5.196004 -0.299726 -3.123036 42 1 0 -3.543973 2.261830 2.296358 43 1 0 3.083540 -1.339314 3.204852 44 1 0 -2.698147 4.503504 -1.110945 45 1 0 5.101925 -0.923715 2.286724 46 1 0 3.099314 -0.127544 -1.429616 47 1 0 7.236907 -0.227445 1.298218 48 1 0 5.255666 0.571087 -2.438485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601774 4.267222 6.291716 0.000000 5 N 5.064541 3.604548 6.180818 2.932603 0.000000 6 N 2.560083 5.329910 8.709044 3.119501 4.804407 7 N 5.922102 4.727464 6.523661 2.775371 1.349415 8 N 7.145115 4.948469 6.340053 4.780374 2.188069 9 N 9.346511 12.841554 15.776959 9.537484 11.084818 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915726 4.091202 6.377395 2.814713 5.019898 15 C 1.747557 4.142853 7.830074 3.017314 4.300358 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251818 9.965665 4.387434 5.650156 19 C 6.530191 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650503 21 C 5.946311 3.793656 6.066202 4.199686 1.341154 22 C 1.711045 6.001790 10.141759 5.127952 5.860862 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123664 5.183634 6.606407 25 C 7.063505 5.353427 6.575901 4.015153 2.087647 26 C 4.700494 8.715652 12.425769 6.547300 7.726275 27 C 4.971126 8.060530 11.066325 4.908042 6.696176 28 C 6.074675 9.991024 13.529662 7.470372 8.746855 29 C 6.288426 9.423011 12.287114 6.078146 7.848190 30 C 6.761767 10.313802 13.471495 7.272875 8.805557 31 C 8.186358 11.703986 14.730736 8.498298 10.043488 32 H 2.768739 2.335917 6.067359 3.302529 4.099691 33 H 3.269607 3.890121 7.435275 2.588982 2.072531 34 H 3.396707 2.304286 6.347598 3.352949 2.058642 35 H 4.379222 4.948878 6.933136 2.526417 5.187011 36 H 4.785419 3.902692 5.441939 3.101064 5.164689 37 H 3.825402 4.598871 7.061579 3.844151 5.932442 38 H 5.198060 4.597157 6.383427 0.976490 2.440184 39 H 6.457647 4.490856 4.495906 2.322616 3.852157 40 H 6.933468 2.570281 2.607771 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850989 3.417573 6.092139 4.873801 2.130833 43 H 2.446577 6.811833 11.101193 6.171677 6.683349 44 H 7.998427 6.355018 7.067235 4.609480 3.128838 45 H 4.431603 8.686012 12.661356 7.040524 7.963706 46 H 4.900507 7.444324 10.145075 3.985718 6.049809 47 H 6.774614 10.846691 14.521965 8.507372 9.648234 48 H 7.112147 9.903582 12.408735 6.237572 8.161451 6 7 8 9 10 6 N 0.000000 7 N 5.086067 0.000000 8 N 6.956616 2.253001 0.000000 9 N 7.607158 10.693240 12.691186 0.000000 10 C 3.226060 2.969900 4.486493 10.375145 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577095 2.425098 3.605136 10.424060 1.545775 13 C 4.665946 3.410361 4.382624 11.816236 1.533408 14 C 3.019358 5.376069 7.007815 10.088352 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516726 4.293472 4.650956 12.916636 2.574844 17 C 5.491901 3.694710 4.702142 12.207955 2.546485 18 C 1.376248 5.983502 7.751189 6.861505 4.433051 19 C 6.846423 5.213524 5.193968 14.212600 3.864356 20 C 6.826895 4.719138 5.237666 13.560918 3.841580 21 C 6.050141 2.196917 1.323096 12.277699 3.593239 22 C 2.313746 6.462279 7.934662 7.770162 4.805991 23 C 7.388676 5.366279 5.446551 14.482743 4.329510 24 C 2.452232 6.701656 8.602774 5.392137 5.542894 25 C 6.395503 1.322853 1.352428 11.736290 4.116248 26 C 3.741237 7.872410 9.663698 4.830544 6.827984 27 C 2.827723 6.519330 8.600088 4.831874 5.607093 28 C 4.875227 8.733944 10.593224 3.508965 7.927541 29 C 4.212376 7.531724 9.628880 3.510028 6.899301 30 C 5.068370 8.585689 10.581476 2.591095 7.963281 31 C 6.462915 9.718742 11.720765 1.162525 9.281020 32 H 3.327819 4.960439 6.080937 10.933113 2.142563 33 H 2.960804 2.729208 4.163567 9.448663 2.159093 34 H 4.056037 3.300537 3.916810 11.104323 2.193421 35 H 2.787443 5.284393 7.157587 9.302816 2.826534 36 H 4.057029 5.498807 6.957191 11.052078 2.764091 37 H 3.253383 6.381020 7.967711 10.130460 3.498705 38 H 3.781095 1.923717 4.052785 9.710373 1.932044 39 H 5.263831 3.546748 4.945093 11.505357 2.707553 40 H 7.578887 6.048420 5.746321 15.052523 4.727223 41 H 7.568758 5.297088 5.826753 13.970370 4.711690 42 H 6.400980 3.226019 2.151955 12.884536 4.001869 43 H 3.357589 7.319367 8.675442 7.741403 5.824768 44 H 7.099272 2.102362 2.149127 11.899181 4.950427 45 H 4.104647 8.275021 9.908406 5.631970 7.117396 46 H 2.446318 5.786337 7.946977 5.651977 4.828374 47 H 5.842012 9.678483 11.461776 3.490787 8.905498 48 H 4.841936 7.678439 9.835781 3.492842 7.228842 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819914 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913841 18 C 3.671717 4.443016 5.903104 4.274509 2.218466 19 C 4.436045 4.400111 2.450218 4.838554 5.823458 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565991 7.039515 5.325346 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166254 6.698389 8.332605 6.601819 4.727230 27 C 5.216369 5.823900 7.054959 5.366525 4.118811 28 C 7.357298 7.827939 9.436250 7.675443 5.974248 29 C 6.578294 7.091314 8.324559 6.637837 5.503837 30 C 7.539264 8.004409 9.437791 7.695822 6.303773 31 C 8.913465 9.327045 10.736866 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761541 1.089995 2.830886 4.230411 3.119041 35 H 2.164246 4.180703 3.539693 1.090966 2.741551 36 H 2.170734 4.235520 2.694637 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778564 3.744706 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615288 6.464018 41 H 5.625597 5.710283 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914103 6.384887 5.612513 43 H 4.945662 5.448419 7.188406 5.796430 3.496690 44 H 6.481182 4.457257 5.009814 7.274110 6.979344 45 H 6.352985 6.869380 8.599112 6.911008 4.857617 46 H 4.562621 5.229521 6.210443 4.602973 3.710317 47 H 8.297153 8.727914 10.419693 8.651799 6.871306 48 H 7.041766 7.527641 8.575417 6.965479 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287124 6.820667 4.493860 4.968100 22 C 6.653918 7.288712 1.372863 8.006426 8.554770 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912110 7.791932 1.469604 9.262374 9.160179 25 C 4.871491 4.318854 7.248286 5.537530 5.044198 26 C 9.122903 9.148625 2.509623 10.487861 10.513871 27 C 8.113221 7.573741 2.480287 9.413068 8.944090 28 C 10.318468 10.142676 3.778293 11.675637 11.520576 29 C 9.433831 8.741769 3.759709 10.716429 10.101460 30 C 10.463308 9.965837 4.270439 11.784953 11.338934 31 C 11.808577 11.183247 5.698989 13.115596 12.546374 32 H 2.737040 3.851305 4.306125 3.966277 4.817536 33 H 4.135217 4.487857 3.620958 5.466216 5.743501 34 H 2.891718 4.126245 4.777536 4.168834 5.120369 35 H 4.553604 3.838186 4.086075 5.572327 4.988972 36 H 3.356485 2.997680 5.341054 4.137360 3.839467 37 H 4.534305 4.626660 4.294592 5.495207 5.570966 38 H 4.016371 2.898823 4.923688 5.070988 4.218224 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165504 8.915402 3.400080 1.084108 42 H 3.665860 4.780481 7.093603 4.351202 5.340943 43 H 7.572335 8.327945 2.219236 8.914222 9.580807 44 H 5.757947 4.867452 7.953629 6.318818 5.497744 45 H 9.245016 9.539574 2.743361 10.613042 10.879462 46 H 7.351394 6.614983 2.666938 8.605738 7.973206 47 H 11.249330 11.172310 4.654271 12.615559 12.549181 48 H 9.774626 8.825225 4.627522 11.001997 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036208 8.844040 0.000000 24 C 7.816090 2.537485 9.796364 0.000000 25 C 2.088504 7.657099 5.589253 7.943982 0.000000 26 C 8.863051 3.026007 11.097041 1.402629 9.064722 27 C 7.977579 3.773731 9.755368 1.402182 7.751306 28 C 9.901522 4.408749 12.200889 2.424060 9.890155 29 C 9.114530 4.955438 10.989120 2.424701 8.696927 30 C 10.019966 5.215676 12.157197 2.801043 9.726761 31 C 11.246967 6.620589 13.427234 4.229613 10.804063 32 H 4.930570 4.211798 4.837609 5.685544 6.023352 33 H 3.203505 3.816097 6.126254 4.646947 3.869983 34 H 2.644976 4.592448 5.110264 6.042218 4.134002 35 H 6.390871 4.862535 5.727415 4.886716 6.512244 36 H 6.128958 5.779472 4.315680 6.388860 6.559178 37 H 6.991043 4.636391 5.931113 5.351714 7.578699 38 H 3.677387 5.656742 5.119682 5.614994 3.141404 39 H 4.677424 7.270706 3.372761 7.413557 4.267017 40 H 5.003098 8.507867 2.161972 9.978243 6.284224 41 H 5.755406 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131900 8.204511 3.148261 43 H 7.602783 1.080661 9.815389 2.947048 8.461792 44 H 3.134150 8.477146 6.176374 8.508760 1.081417 45 H 9.016645 2.729468 11.340675 2.164275 9.445078 46 H 7.369814 4.037324 8.850014 2.145964 7.037027 47 H 10.756258 5.069345 13.191306 3.407429 10.805194 48 H 9.440296 5.897362 11.142509 3.408302 8.796354 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805125 6.137533 8.072391 7.516130 8.388234 33 H 5.724744 4.959240 6.826985 6.196979 7.035134 34 H 7.067277 6.504691 8.287825 7.812293 8.621890 35 H 6.224129 4.673024 7.163236 5.859144 7.011347 36 H 7.682961 6.353537 8.740559 7.592821 8.705900 37 H 6.511207 5.540306 7.606923 6.790552 7.733318 38 H 6.937309 5.272644 7.792677 6.348981 7.540685 39 H 8.799835 7.016082 9.685937 8.091634 9.375339 40 H 11.144919 10.237295 12.381625 11.568079 12.580703 41 H 11.211657 9.485828 12.145385 10.565205 11.855810 42 H 9.183119 8.526880 10.302018 9.719797 10.551032 43 H 2.918821 4.319600 4.254083 5.319530 5.296676 44 H 9.628684 8.166198 10.342539 8.990602 10.053500 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352647 3.259402 0.000000 34 H 9.983717 2.602145 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984343 2.498501 4.713484 4.524660 1.776397 37 H 9.041619 2.475764 4.854600 4.871501 1.774394 38 H 8.708377 4.031755 2.590986 3.460237 3.479939 39 H 10.524013 4.309879 4.524475 4.584990 3.530560 40 H 13.938089 4.492687 6.144220 4.648777 6.444193 41 H 13.000189 5.796711 6.597035 6.121140 5.549543 42 H 11.824325 4.890379 3.588090 2.544640 6.823656 43 H 6.630902 5.145045 4.654732 5.372547 5.919675 44 H 11.034031 6.955119 4.763839 5.186170 7.107924 45 H 4.580171 6.837140 5.914356 7.076209 6.693339 46 H 4.596624 5.569430 4.485400 6.007400 3.808835 47 H 2.673788 8.950451 7.708644 9.122317 8.185000 48 H 2.674431 8.045499 6.697127 8.343829 6.072752 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979784 4.813903 0.000000 39 H 3.150826 4.694772 2.413516 0.000000 40 H 4.942852 6.142395 6.049010 4.950044 0.000000 41 H 4.508291 6.276447 4.768306 2.500100 4.298667 42 H 6.392821 7.164346 4.507443 5.345865 4.639837 43 H 6.815959 5.598575 6.650149 8.331180 9.347676 44 H 7.242554 8.325090 3.665314 4.650119 7.100201 45 H 7.997232 6.729824 7.455335 9.302931 11.181110 46 H 5.517886 4.921039 4.374417 6.001138 9.482339 47 H 9.728435 8.524088 8.818574 10.742199 13.283601 48 H 7.835697 7.199003 6.444919 8.069141 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217766 0.000000 43 H 10.472524 7.597205 0.000000 44 H 5.775709 4.165362 9.283993 0.000000 45 H 11.649129 9.214084 2.256006 10.091579 0.000000 46 H 8.468153 7.982810 4.790295 7.426891 4.295989 47 H 13.195832 11.109462 4.703399 11.264601 2.453586 48 H 10.510202 10.134644 6.341531 8.971589 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336317069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000657 -0.000002625 -0.000001806 2 9 0.000000398 -0.000002007 -0.000000311 3 9 -0.000000345 0.000001263 0.000000355 4 8 -0.000000344 0.000001348 0.000000641 5 7 0.000000048 -0.000000703 0.000002626 6 7 0.000000005 -0.000000177 -0.000001257 7 7 -0.000000364 0.000000318 0.000003647 8 7 -0.000000004 -0.000000805 0.000004886 9 7 -0.000000452 0.000002017 -0.000000677 10 6 -0.000000100 0.000000094 0.000000221 11 6 0.000000154 -0.000000320 -0.000001466 12 6 0.000000192 -0.000001143 0.000001214 13 6 -0.000000088 0.000000332 0.000000379 14 6 -0.000000145 0.000001024 -0.000002358 15 6 0.000000190 -0.000001035 -0.000001627 16 6 0.000000283 -0.000000589 -0.000000193 17 6 -0.000000324 0.000001757 0.000000610 18 6 0.000000507 -0.000001043 -0.000001399 19 6 -0.000000087 -0.000000397 -0.000000117 20 6 -0.000000403 0.000002076 0.000000569 21 6 0.000000323 -0.000001884 0.000003587 22 6 0.000000479 -0.000002512 -0.000001907 23 6 -0.000000103 0.000000942 0.000000570 24 6 0.000000071 -0.000000430 -0.000001380 25 6 0.000000010 0.000000206 0.000004328 26 6 0.000000149 -0.000001184 -0.000001684 27 6 -0.000000186 0.000000955 -0.000000685 28 6 0.000000135 -0.000000581 -0.000001446 29 6 -0.000000395 0.000001672 -0.000000812 30 6 -0.000000229 0.000000808 -0.000000901 31 6 0.000000032 0.000001659 -0.000001013 32 1 0.000000282 -0.000001209 -0.000001728 33 1 0.000000203 -0.000001280 0.000001280 34 1 0.000000418 -0.000002166 0.000000913 35 1 -0.000000286 0.000001769 -0.000002131 36 1 -0.000000204 0.000001350 -0.000002403 37 1 0.000000023 0.000000593 -0.000003559 38 1 -0.000000266 0.000001287 0.000001643 39 1 -0.000000564 0.000002578 0.000000740 40 1 0.000000286 -0.000001227 -0.000000181 41 1 -0.000000636 0.000003136 0.000000871 42 1 0.000000381 -0.000002612 0.000003270 43 1 0.000000692 -0.000003336 -0.000002002 44 1 -0.000000426 0.000001141 0.000005459 45 1 0.000000531 -0.000002309 -0.000001967 46 1 -0.000000307 0.000001641 -0.000000719 47 1 0.000000313 -0.000001181 -0.000001676 48 1 -0.000000507 0.000002786 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001493 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 0.000000054 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= 7.50D-11 DEPred=-4.45D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.79110383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89667 A35 1.89154 -0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 -0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13382 D5 -2.80664 -0.00000 0.00000 0.00001 0.00001 -2.80663 D6 -0.72663 0.00000 0.00000 0.00001 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00001 0.00001 1.39528 D8 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00001 -0.00001 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00001 -0.00001 1.09767 D12 -3.12506 0.00000 0.00000 -0.00001 -0.00001 -3.12507 D13 2.10651 -0.00000 0.00000 -0.00001 -0.00001 2.10650 D14 -2.09126 -0.00000 0.00000 -0.00001 -0.00001 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00001 -0.00001 -0.03082 D16 -0.00585 -0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00001 0.00001 -0.00683 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 -0.00000 0.00000 -0.00001 -0.00001 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00001 -0.00001 1.24783 D32 -2.98658 0.00000 0.00000 -0.00001 -0.00001 -2.98658 D33 -2.98953 0.00000 0.00000 -0.00001 -0.00001 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00001 -0.00001 -0.82275 D35 1.22603 0.00000 0.00000 -0.00001 -0.00001 1.22603 D36 1.17757 -0.00000 0.00000 -0.00001 -0.00001 1.17757 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 0.00000 0.00000 -0.00001 -0.00001 -0.89006 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06331 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12605 0.00000 0.00000 -0.00001 -0.00001 1.12603 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06563 D57 -1.06836 -0.00000 0.00000 -0.00001 -0.00001 -1.06837 D58 3.11266 -0.00000 0.00000 -0.00001 -0.00001 3.11265 D59 1.02316 -0.00000 0.00000 -0.00001 -0.00001 1.02315 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06352 0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 -0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92545 0.00000 0.00000 -0.00002 -0.00002 1.92543 D64 -1.24354 0.00000 0.00000 -0.00002 -0.00002 -1.24356 D65 -2.17935 0.00000 0.00000 -0.00002 -0.00002 -2.17937 D66 0.93484 -0.00000 0.00000 -0.00002 -0.00002 0.93482 D67 -0.11274 -0.00000 0.00000 -0.00002 -0.00002 -0.11276 D68 3.00146 -0.00000 0.00000 -0.00002 -0.00002 3.00144 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13615 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D88 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D89 -3.05332 0.00000 0.00000 0.00008 0.00008 -3.05324 D90 0.08878 0.00000 0.00000 0.00008 0.00008 0.08886 D91 0.09217 0.00000 0.00000 0.00008 0.00008 0.09226 D92 -3.04891 0.00000 0.00000 0.00008 0.00008 -3.04883 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00001 0.00001 -3.13078 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.137880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748878 -1.704233 2.570942 2 9 0 -3.564827 -1.109982 1.739313 3 9 0 -6.999540 -1.094753 -1.432834 4 8 0 -0.861945 0.278067 -1.256840 5 7 0 -2.124850 2.034354 0.723229 6 7 0 1.547886 -1.024374 0.235690 7 7 0 -1.821431 2.733850 -0.390127 8 7 0 -3.503582 3.733392 0.726696 9 7 0 8.642979 0.946325 -1.673462 10 6 0 -1.552121 -0.212989 -0.137292 11 6 0 -0.886017 -1.565468 0.263610 12 6 0 -1.425670 0.802124 1.021576 13 6 0 -3.028445 -0.454672 -0.474031 14 6 0 -0.803078 -2.517105 -0.931010 15 6 0 0.477280 -1.386060 0.874192 16 6 0 -3.962273 -0.887633 0.467556 17 6 0 -3.505731 -0.250995 -1.770248 18 6 0 2.648439 -0.970073 1.060247 19 6 0 -5.297760 -1.109822 0.177551 20 6 0 -4.837575 -0.460841 -2.112662 21 6 0 -3.129668 2.640728 1.372340 22 6 0 2.400718 -1.306906 2.367889 23 6 0 -5.712823 -0.887161 -1.126587 24 6 0 3.943322 -0.567490 0.493732 25 6 0 -2.678064 3.740845 -0.344531 26 6 0 5.121907 -0.592314 1.253789 27 6 0 4.010126 -0.145439 -0.841754 28 6 0 6.330852 -0.203793 0.702277 29 6 0 5.214301 0.244727 -1.404712 30 6 0 6.383954 0.218536 -0.633797 31 6 0 7.629345 0.619700 -1.207280 32 1 0 -1.529998 -2.010445 1.028574 33 1 0 -0.367235 1.031198 1.170274 34 1 0 -1.840338 0.404104 1.947707 35 1 0 -0.145413 -2.104226 -1.697309 36 1 0 -1.793414 -2.677845 -1.364683 37 1 0 -0.405299 -3.484072 -0.612433 38 1 0 -1.056705 1.232908 -1.319129 39 1 0 -2.797710 0.074425 -2.524078 40 1 0 -5.986096 -1.444447 0.944374 41 1 0 -5.195986 -0.299744 -3.123048 42 1 0 -3.544018 2.261826 2.296337 43 1 0 3.083542 -1.339243 3.204869 44 1 0 -2.698159 4.503506 -1.110956 45 1 0 5.101957 -0.923854 2.286677 46 1 0 3.099294 -0.127418 -1.429576 47 1 0 7.236942 -0.227598 1.298164 48 1 0 5.255648 0.571196 -2.438454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601758 4.267222 6.291716 0.000000 5 N 5.064522 3.604554 6.180819 2.932600 0.000000 6 N 2.560083 5.329920 8.709043 3.119501 4.804425 7 N 5.922077 4.727472 6.523669 2.775369 1.349415 8 N 7.145098 4.948476 6.340053 4.780369 2.188069 9 N 9.346511 12.841572 15.776956 9.537491 11.084858 10 C 3.853950 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389764 3.834668 12 C 3.662106 2.957582 6.378895 2.404912 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906056 14 C 3.915737 4.091195 6.377386 2.814715 5.019897 15 C 1.747558 4.142860 7.830075 3.017307 4.300361 16 C 5.223601 1.350839 3.588785 3.734225 3.461141 17 C 6.249762 3.613636 3.610052 2.744650 3.653365 18 C 2.535651 6.251831 9.965667 4.387430 5.650173 19 C 6.530196 2.332842 2.342995 4.864172 4.500107 20 C 7.395311 4.108404 2.353318 4.133286 4.650500 21 C 5.946297 3.793660 6.066196 4.199681 1.341154 22 C 1.711045 6.001801 10.141764 5.127941 5.860861 23 C 7.489520 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630076 11.123664 5.183633 6.606434 25 C 7.063483 5.353437 6.575909 4.015150 2.087647 26 C 4.700494 8.715679 12.425774 6.547313 7.726342 27 C 4.971124 8.060532 11.066315 4.908027 6.696163 28 C 6.074674 9.991050 13.529666 7.470385 8.746922 29 C 6.288424 9.423015 12.287104 6.078136 7.848187 30 C 6.761766 10.313819 13.471492 7.272879 8.805592 31 C 8.186358 11.704003 14.730733 8.498304 10.043527 32 H 2.768743 2.335918 6.067365 3.302529 4.099693 33 H 3.269582 3.890123 7.435275 2.588982 2.072530 34 H 3.396697 2.304289 6.347598 3.352948 2.058642 35 H 4.379237 4.948867 6.933113 2.526411 5.187005 36 H 4.785427 3.902677 5.441928 3.101078 5.164692 37 H 3.825418 4.598872 7.061581 3.844149 5.932442 38 H 5.198036 4.597160 6.383434 0.976489 2.440180 39 H 6.457642 4.490856 4.495906 2.322617 3.852151 40 H 6.933475 2.570279 2.607772 5.836893 5.201940 41 H 8.350779 5.192274 2.596473 4.753999 5.447360 42 H 5.850982 3.417573 6.092125 4.873795 2.130833 43 H 2.446577 6.811845 11.101199 6.171662 6.683341 44 H 7.998404 6.355029 7.067247 4.609479 3.128838 45 H 4.431603 8.686046 12.661367 7.040544 7.963800 46 H 4.900505 7.444313 10.145058 3.985683 6.049753 47 H 6.774614 10.846724 14.521974 8.507392 9.648322 48 H 7.112145 9.903579 12.408719 6.237554 8.161423 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.956634 2.253000 0.000000 9 N 7.607159 10.693273 12.691236 0.000000 10 C 3.226067 2.969902 4.486491 10.375158 0.000000 11 C 2.493481 4.448203 5.928239 10.043064 1.560005 12 C 3.577115 2.425098 3.605136 10.424093 1.545775 13 C 4.665949 3.410366 4.382622 11.816242 1.533407 14 C 3.019349 5.376070 7.007811 10.088339 2.549510 15 C 1.297959 4.884284 6.486741 8.866183 2.552971 16 C 5.516730 4.293480 4.650959 12.916646 2.574843 17 C 5.491899 3.694713 4.702134 12.207953 2.546485 18 C 1.376248 5.983509 7.751207 6.861505 4.433056 19 C 6.846426 5.213534 5.193972 14.212607 3.864356 20 C 6.826891 4.719143 5.237660 13.560913 3.841579 21 C 6.050162 2.196917 1.323096 12.277750 3.593236 22 C 2.313746 6.462268 7.934663 7.770161 4.805988 23 C 7.388676 5.366287 5.446550 14.482742 4.329510 24 C 2.452231 6.701673 8.602804 5.392138 5.542901 25 C 6.395516 1.322852 1.352429 11.736329 4.116249 26 C 3.741233 7.872469 9.663778 4.830545 6.828004 27 C 2.827727 6.519305 8.600069 4.831875 5.607087 28 C 4.875225 8.734003 10.593305 3.508965 7.927561 29 C 4.212379 7.531709 9.628872 3.510029 6.899299 30 C 5.068371 8.585716 10.581518 2.591096 7.963291 31 C 6.462916 9.718772 11.720811 1.162525 9.281032 32 H 3.327818 4.960442 6.080940 10.933112 2.142564 33 H 2.960830 2.729205 4.163567 9.448704 2.159094 34 H 4.056060 3.300537 3.916811 11.104360 2.193421 35 H 2.787441 5.284387 7.157575 9.302810 2.826528 36 H 4.057025 5.498818 6.957191 11.052070 2.764096 37 H 3.253361 6.381019 7.967710 10.130427 3.498706 38 H 3.781095 1.923715 4.052780 9.710384 1.932044 39 H 5.263828 3.546747 4.945081 11.505352 2.707554 40 H 7.578890 6.048429 5.746327 15.052531 4.727222 41 H 7.568753 5.297091 5.826743 13.970360 4.711689 42 H 6.401005 3.226019 2.151956 12.884593 4.001864 43 H 3.357589 7.319347 8.675435 7.741400 5.824762 44 H 7.099283 2.102362 2.149127 11.899217 4.950429 45 H 4.104640 8.275106 9.908521 5.631972 7.117423 46 H 2.446326 5.786263 7.946907 5.651978 4.828352 47 H 5.842008 9.678565 11.461888 3.490787 8.905525 48 H 4.841941 7.678396 9.835740 3.492843 7.228832 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900961 3.068341 0.000000 15 C 1.504519 2.903634 3.869793 2.485425 0.000000 16 C 3.156644 3.097834 1.395018 3.819905 4.485913 17 C 3.567538 3.637306 1.396233 3.625453 4.913839 18 C 3.671717 4.443033 5.903106 4.274504 2.218466 19 C 4.436045 4.400113 2.450218 4.838545 5.823461 20 C 4.741485 4.802044 2.440922 4.679924 6.166443 21 C 4.894419 2.531227 3.605666 6.109147 5.428927 22 C 3.911198 4.571850 6.186972 4.755169 2.436598 23 C 5.068610 5.084090 2.796205 5.176926 6.524523 24 C 4.936743 5.566016 7.039519 5.325336 3.581654 25 C 5.633670 3.474309 4.212114 6.559075 6.142202 26 C 6.166249 6.698443 8.332619 6.601789 4.727228 27 C 5.216371 5.823895 7.054951 5.366535 4.118812 28 C 7.357295 7.827992 9.436264 7.675415 5.974246 29 C 6.578297 7.091317 8.324553 6.637843 5.503838 30 C 7.539263 8.004440 9.437796 7.695810 6.303773 31 C 8.913465 9.327077 10.736872 9.001201 7.714118 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798902 1.093101 3.463176 4.146783 2.577597 34 H 2.761545 1.089995 2.830885 4.230412 3.119051 35 H 2.164246 4.180702 3.539677 1.090966 2.741555 36 H 2.170735 4.235523 2.694636 1.093011 3.440541 37 H 2.163234 4.699215 4.009653 1.093044 2.718576 38 H 3.219489 2.408446 2.729446 3.778566 3.744697 39 H 3.756997 3.870879 2.129760 3.637643 4.940325 40 H 5.146736 5.084341 3.426255 5.615276 6.464021 41 H 5.625597 5.710281 3.426299 5.386962 7.024525 42 H 5.083811 2.871087 3.914092 6.384881 5.612522 43 H 4.945662 5.448414 7.188404 5.796436 3.496691 44 H 6.481183 4.457258 5.009819 7.274111 6.979342 45 H 6.352976 6.869454 8.599133 6.910962 4.857611 46 H 4.562628 5.229483 6.210423 4.603008 3.710321 47 H 8.297148 8.727982 10.419713 8.651762 6.871304 48 H 7.041771 7.527626 8.575405 6.965498 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637740 6.811945 0.000000 19 C 1.384556 2.782601 7.996297 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736468 4.287113 6.820690 4.493858 4.968090 22 C 6.653924 7.288709 1.372862 8.006434 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912117 7.791930 1.469603 9.262380 9.160175 25 C 4.871498 4.318853 7.248296 5.537540 5.044199 26 C 9.122921 9.148630 2.509622 10.487876 10.513874 27 C 8.113217 7.573728 2.480287 9.413063 8.944076 28 C 10.318486 10.142681 3.778292 11.675651 11.520578 29 C 9.433829 8.741757 3.759709 10.716426 10.101447 30 C 10.463317 9.965834 4.270439 11.784958 11.338929 31 C 11.808587 11.183245 5.698989 13.115602 12.546369 32 H 2.737044 3.851310 4.306125 3.966282 4.817541 33 H 4.135217 4.487856 3.620979 5.466218 5.743500 34 H 2.891719 4.126243 4.777560 4.168835 5.120367 35 H 4.553588 3.838168 4.086077 5.572308 4.988950 36 H 3.356472 2.997686 5.341051 4.137345 3.839466 37 H 4.534306 4.626662 4.294574 5.495208 5.570968 38 H 4.016375 2.898829 4.923682 5.070994 4.218230 39 H 3.351364 1.084183 6.602947 3.866716 2.148679 40 H 2.152500 3.865968 8.648332 1.083420 3.410580 41 H 3.841887 2.165503 8.915397 3.400079 1.084108 42 H 3.665852 4.780465 7.093632 4.351192 5.340925 43 H 7.572340 8.327941 2.219235 8.914230 9.580805 44 H 5.757957 4.867454 7.953635 6.318830 5.497750 45 H 9.245041 9.539585 2.743358 10.613063 10.879470 46 H 7.351378 6.614959 2.666938 8.605724 7.973184 47 H 11.249354 11.172320 4.654270 12.615579 12.549187 48 H 9.774617 8.825206 4.627522 11.001987 10.151078 21 22 23 24 25 21 C 0.000000 22 C 6.867321 0.000000 23 C 5.036201 8.844043 0.000000 24 C 7.816124 2.537485 9.796364 0.000000 25 C 2.088505 7.657091 5.589259 7.944003 0.000000 26 C 8.863131 3.026009 11.097049 1.402628 9.064791 27 C 7.977569 3.773727 9.755359 1.402182 7.751279 28 C 9.901602 4.408750 12.200895 2.424060 9.890225 29 C 9.114530 4.955435 10.989111 2.424701 8.696910 30 C 10.020010 5.215675 12.157196 2.801043 9.726793 31 C 11.247015 6.620588 13.427233 4.229613 10.804099 32 H 4.930571 4.211800 4.837615 5.685543 6.023356 33 H 3.203506 3.816095 6.126254 4.646979 3.869981 34 H 2.644977 4.592458 5.110263 6.042248 4.134003 35 H 6.390862 4.862544 5.727393 4.886713 6.512234 36 H 6.128955 5.779473 4.315670 6.388853 6.559185 37 H 6.991043 4.636389 5.931114 5.351687 7.578698 38 H 3.677382 5.656724 5.119688 5.614994 3.141401 39 H 4.677411 7.270700 3.372761 7.413551 4.267011 40 H 5.003098 8.507876 2.161973 9.978249 6.284235 41 H 5.755393 9.427337 2.144303 9.832585 5.512390 42 H 1.081213 6.934036 5.131885 8.204551 3.148263 43 H 7.602783 1.080661 9.815392 2.947047 8.461775 44 H 3.134151 8.477134 6.176385 8.508777 1.081417 45 H 9.016757 2.729472 11.340687 2.164274 9.445179 46 H 7.369758 4.037320 8.849996 2.145964 7.036948 47 H 10.756365 5.069347 13.191318 3.407429 10.805292 48 H 9.440267 5.897358 11.142494 3.408302 8.796305 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402239 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805119 6.137536 8.072386 7.516132 8.388233 33 H 5.724809 4.959236 6.827049 6.196986 7.035172 34 H 7.067335 6.504693 8.287882 7.812301 8.621924 35 H 6.224107 4.673042 7.163216 5.859157 7.011341 36 H 7.682935 6.353551 8.740535 7.592832 8.705892 37 H 6.511149 5.540310 7.606867 6.790549 7.733286 38 H 6.937332 5.272618 7.792701 6.348963 7.540691 39 H 8.799838 7.016066 9.685939 8.091619 9.375333 40 H 11.144935 10.237291 12.381641 11.568077 12.580710 41 H 11.211655 9.485811 12.145382 10.565188 11.855800 42 H 9.183205 8.526877 10.302104 9.719804 10.551082 43 H 2.918826 4.319593 4.254085 5.319524 5.296674 44 H 9.628750 8.166165 10.342607 8.990579 10.053528 45 H 1.084976 3.403690 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352687 3.259400 0.000000 34 H 9.983753 2.602146 1.779798 0.000000 35 H 8.252682 3.058808 4.254777 4.738210 0.000000 36 H 9.984336 2.498497 4.713491 4.524659 1.776397 37 H 9.041587 2.475768 4.854602 4.871506 1.774393 38 H 8.708386 4.031755 2.590981 3.460234 3.479934 39 H 10.524008 4.309885 4.524473 4.584988 3.530545 40 H 13.938097 4.492689 6.144221 4.648777 6.444174 41 H 13.000179 5.796717 6.597034 6.121138 5.549521 42 H 11.824379 4.890378 3.588093 2.544641 6.823646 43 H 6.630900 5.145048 4.654721 5.372552 5.919687 44 H 11.034064 6.955123 4.763837 5.186171 7.107914 45 H 4.580173 6.837129 5.914444 7.076287 6.693303 46 H 4.596625 5.569437 4.485358 6.007373 3.808881 47 H 2.673788 8.950444 7.708724 9.122388 8.184971 48 H 2.674430 8.045504 6.697114 8.343821 6.072778 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979800 4.813901 0.000000 39 H 3.150841 4.694775 2.413521 0.000000 40 H 4.942833 6.142394 6.049014 4.950044 0.000000 41 H 4.508294 6.276449 4.768311 2.500099 4.298667 42 H 6.392811 7.164345 4.507437 5.345849 4.639829 43 H 6.815963 5.598580 6.650125 8.331171 9.347686 44 H 7.242565 8.325090 3.665313 4.650116 7.100215 45 H 7.997190 6.729742 7.455372 9.302938 11.181132 46 H 5.517924 4.921080 4.374358 6.001110 9.482326 47 H 9.728401 8.524016 8.818609 10.742206 13.283622 48 H 7.835721 7.199019 6.444885 8.069119 11.911471 41 42 43 44 45 41 H 0.000000 42 H 6.217746 0.000000 43 H 10.472520 7.597215 0.000000 44 H 5.775712 4.165363 9.283972 0.000000 45 H 11.649132 9.214203 2.256020 10.091678 0.000000 46 H 8.468129 7.982763 4.790287 7.426805 4.295988 47 H 13.195833 11.109576 4.703404 11.264699 2.453587 48 H 10.510179 10.134623 6.341523 8.971530 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333595819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -0.000002 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2148 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000486 -0.000003017 -0.000002083 2 9 0.000000407 -0.000001978 -0.000000465 3 9 -0.000000120 0.000001268 0.000000479 4 8 -0.000000086 0.000001202 0.000000416 5 7 0.000000145 -0.000001107 0.000002763 6 7 0.000000323 -0.000000309 -0.000001503 7 7 0.000000182 0.000000250 0.000003026 8 7 -0.000000104 -0.000001049 0.000004707 9 7 -0.000000300 0.000002133 -0.000000773 10 6 0.000000091 0.000000039 0.000000151 11 6 -0.000000005 -0.000000374 -0.000001222 12 6 0.000000138 -0.000001103 0.000001345 13 6 -0.000000150 0.000000455 -0.000000077 14 6 -0.000000033 0.000000741 -0.000002583 15 6 0.000000271 -0.000000736 -0.000001097 16 6 -0.000000178 -0.000000787 0.000000349 17 6 -0.000000388 0.000001716 0.000000545 18 6 -0.000000257 -0.000001150 -0.000001692 19 6 0.000000512 -0.000000387 0.000000401 20 6 -0.000000483 0.000002057 0.000000709 21 6 0.000000126 -0.000001155 0.000003546 22 6 0.000000688 -0.000002320 -0.000001604 23 6 -0.000000420 0.000001089 -0.000000152 24 6 0.000000272 -0.000000368 -0.000001231 25 6 -0.000000494 0.000000292 0.000005269 26 6 0.000000496 -0.000001210 -0.000001471 27 6 -0.000000167 0.000001123 -0.000001350 28 6 0.000000161 -0.000000598 -0.000001226 29 6 -0.000000312 0.000001621 -0.000000713 30 6 -0.000000080 0.000000980 -0.000001241 31 6 -0.000000566 0.000001348 -0.000000660 32 1 0.000000319 -0.000001080 -0.000001738 33 1 0.000000224 -0.000001315 0.000001255 34 1 0.000000365 -0.000002160 0.000000897 35 1 -0.000000275 0.000001818 -0.000002106 36 1 -0.000000157 0.000001432 -0.000002340 37 1 -0.000000084 0.000000677 -0.000003495 38 1 -0.000000426 0.000001485 0.000001567 39 1 -0.000000478 0.000002569 0.000000810 40 1 0.000000156 -0.000001253 -0.000000206 41 1 -0.000000676 0.000003127 0.000000844 42 1 0.000000447 -0.000002523 0.000003210 43 1 0.000000764 -0.000003332 -0.000001969 44 1 -0.000000317 0.000000961 0.000005469 45 1 0.000000502 -0.000002252 -0.000002011 46 1 -0.000000244 0.000001570 -0.000000640 47 1 0.000000280 -0.000001132 -0.000001669 48 1 -0.000000557 0.000002744 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000095 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= 1.46D-11 DEPred=-2.14D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.05168798D-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: 0.40870 0.59130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 0.00000 -0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 -0.00000 -0.00000 -0.00000 2.10965 A38 2.19076 -0.00000 0.00000 -0.00000 0.00000 2.19076 A39 2.08241 0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 -0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 -0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 -0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 -0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 -0.00000 0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.896729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704276 2.570927 2 9 0 -3.564821 -1.109975 1.739315 3 9 0 -6.999550 -1.094732 -1.432815 4 8 0 -0.861946 0.278058 -1.256852 5 7 0 -2.124834 2.034350 0.723226 6 7 0 1.547883 -1.024378 0.235685 7 7 0 -1.821422 2.733844 -0.390133 8 7 0 -3.503558 3.733395 0.726705 9 7 0 8.642970 0.946360 -1.673444 10 6 0 -1.552119 -0.212995 -0.137300 11 6 0 -0.886020 -1.565477 0.263600 12 6 0 -1.425657 0.802117 1.021568 13 6 0 -3.028447 -0.454671 -0.474032 14 6 0 -0.803085 -2.517113 -0.931021 15 6 0 0.477278 -1.386075 0.874183 16 6 0 -3.962272 -0.887625 0.467561 17 6 0 -3.505738 -0.250994 -1.770247 18 6 0 2.648435 -0.970086 1.060242 19 6 0 -5.297761 -1.109807 0.177562 20 6 0 -4.837584 -0.460833 -2.112655 21 6 0 -3.129642 2.640731 1.372347 22 6 0 2.400716 -1.306940 2.367880 23 6 0 -5.712830 -0.887146 -1.126575 24 6 0 3.943317 -0.567491 0.493733 25 6 0 -2.678050 3.740844 -0.344530 26 6 0 5.121894 -0.592272 1.253805 27 6 0 4.010129 -0.145472 -0.841764 28 6 0 6.330838 -0.203743 0.702297 29 6 0 5.214303 0.244703 -1.404717 30 6 0 6.383947 0.218553 -0.633788 31 6 0 7.629337 0.619727 -1.207266 32 1 0 -1.530003 -2.010451 1.028563 33 1 0 -0.367221 1.031186 1.170260 34 1 0 -1.840322 0.404098 1.947701 35 1 0 -0.145411 -2.104240 -1.697316 36 1 0 -1.793420 -2.677842 -1.364699 37 1 0 -0.405318 -3.484084 -0.612443 38 1 0 -1.056707 1.232899 -1.319143 39 1 0 -2.797717 0.074420 -2.524081 40 1 0 -5.986096 -1.444428 0.944388 41 1 0 -5.195999 -0.299736 -3.123039 42 1 0 -3.543983 2.261833 2.296349 43 1 0 3.083541 -1.339293 3.204858 44 1 0 -2.698149 4.503502 -1.110956 45 1 0 5.101938 -0.923782 2.286702 46 1 0 3.099303 -0.127482 -1.429596 47 1 0 7.236921 -0.227513 1.298195 48 1 0 5.255655 0.571146 -2.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433143 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064537 3.604550 6.180819 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119501 4.804411 7 N 5.922096 4.727466 6.523663 2.775370 1.349415 8 N 7.145112 4.948471 6.340055 4.780373 2.188069 9 N 9.346511 12.841558 15.776958 9.537485 11.084826 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447844 13 C 5.010136 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091200 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830074 3.017312 4.300358 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251821 9.965665 4.387433 5.650161 19 C 6.530193 2.332842 2.342995 4.864172 4.500104 20 C 7.395312 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793657 6.066201 4.199685 1.341154 22 C 1.711045 6.001793 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123664 5.183633 6.606413 25 C 7.063501 5.353430 6.575904 4.015152 2.087647 26 C 4.700493 8.715661 12.425771 6.547306 7.726300 27 C 4.971126 8.060527 11.066321 4.908033 6.696162 28 C 6.074674 9.991032 13.529663 7.470377 8.746879 29 C 6.288425 9.423009 12.287110 6.078139 7.848179 30 C 6.761766 10.313806 13.471494 7.272876 8.805564 31 C 8.186358 11.703990 14.730735 8.498299 10.043496 32 H 2.768740 2.335918 6.067360 3.302529 4.099692 33 H 3.269602 3.890121 7.435275 2.588982 2.072531 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933129 2.526415 5.187009 36 H 4.785421 3.902688 5.441935 3.101068 5.164690 37 H 3.825405 4.598872 7.061579 3.844150 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933470 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850989 3.417574 6.092137 4.873800 2.130833 43 H 2.446577 6.811837 11.101195 6.171673 6.683347 44 H 7.998422 6.355021 7.067239 4.609480 3.128838 45 H 4.431603 8.686025 12.661360 7.040534 7.963745 46 H 4.900506 7.444316 10.145068 3.985699 6.049774 47 H 6.774614 10.846703 14.521969 8.507381 9.648268 48 H 7.112146 9.903577 12.408728 6.237561 8.161427 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693245 12.691195 0.000000 10 C 3.226061 2.969900 4.486492 10.375148 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577099 2.425098 3.605136 10.424066 1.545775 13 C 4.665946 3.410363 4.382624 11.816237 1.533407 14 C 3.019356 5.376069 7.007814 10.088350 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916638 2.574844 17 C 5.491900 3.694711 4.702141 12.207954 2.546485 18 C 1.376248 5.983504 7.751194 6.861505 4.433052 19 C 6.846423 5.213527 5.193970 14.212601 3.864356 20 C 6.826893 4.719140 5.237666 13.560916 3.841579 21 C 6.050145 2.196917 1.323096 12.277709 3.593238 22 C 2.313746 6.462277 7.934664 7.770161 4.805991 23 C 7.388676 5.366281 5.446552 14.482742 4.329510 24 C 2.452232 6.701660 8.602781 5.392137 5.542895 25 C 6.395506 1.322853 1.352428 11.736296 4.116249 26 C 3.741235 7.872434 9.663728 4.830544 6.827992 27 C 2.827725 6.519311 8.600069 4.831874 5.607087 28 C 4.875226 8.733966 10.593252 3.508965 7.927548 29 C 4.212377 7.531708 9.628864 3.510028 6.899297 30 C 5.068371 8.585694 10.581484 2.591095 7.963283 31 C 6.462915 9.718747 11.720773 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960810 2.729208 4.163567 9.448671 2.159093 34 H 4.056042 3.300537 3.916810 11.104331 2.193421 35 H 2.787443 5.284391 7.157584 9.302816 2.826532 36 H 4.057028 5.498810 6.957191 11.052077 2.764092 37 H 3.253378 6.381019 7.967711 10.130454 3.498705 38 H 3.781095 1.923717 4.052784 9.710374 1.932044 39 H 5.263830 3.546748 4.945090 11.505355 2.707553 40 H 7.578888 6.048422 5.746323 15.052525 4.727222 41 H 7.568757 5.297089 5.826752 13.970367 4.711690 42 H 6.400986 3.226019 2.151955 12.884548 4.001868 43 H 3.357589 7.319362 8.675441 7.741401 5.824767 44 H 7.099274 2.102362 2.149127 11.899186 4.950428 45 H 4.104644 8.275059 9.908454 5.631971 7.117407 46 H 2.446321 5.786295 7.946935 5.651978 4.828360 47 H 5.842010 9.678516 11.461819 3.490787 8.905509 48 H 4.841938 7.678409 9.835749 3.492842 7.228834 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443021 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741485 4.802046 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605671 6.109150 5.428923 22 C 3.911198 4.571850 6.186973 4.755166 2.436598 23 C 5.068610 5.084091 2.796205 5.176932 6.524522 24 C 4.936743 5.565997 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166252 6.698409 8.332611 6.601807 4.727229 27 C 5.216370 5.823891 7.054954 5.366533 4.118811 28 C 7.357297 7.827957 9.436256 7.675433 5.974247 29 C 6.578296 7.091307 8.324555 6.637844 5.503838 30 C 7.539263 8.004416 9.437791 7.695820 6.303773 31 C 8.913465 9.327051 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180702 3.539688 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464018 41 H 5.625597 5.710283 3.426299 5.386965 7.024527 42 H 5.083812 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448418 7.188406 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352981 6.869411 8.599121 6.910988 4.857614 46 H 4.562624 5.229496 6.210432 4.602993 3.710319 47 H 8.297151 8.727940 10.419701 8.651784 6.871305 48 H 7.041769 7.527625 8.575410 6.965492 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736470 4.287122 6.820673 4.493860 4.968099 22 C 6.653920 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791931 1.469603 9.262375 9.160178 25 C 4.871493 4.318855 7.248289 5.537533 5.044199 26 C 9.122910 9.148628 2.509623 10.487866 10.513873 27 C 8.113217 7.573735 2.480287 9.413064 8.944084 28 C 10.318474 10.142678 3.778293 11.675642 11.520577 29 C 9.433828 8.741764 3.759709 10.716426 10.101455 30 C 10.463310 9.965836 4.270439 11.784954 11.338932 31 C 11.808579 11.183246 5.698989 13.115597 12.546372 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620963 5.466217 5.743501 34 H 2.891718 4.126244 4.777543 4.168834 5.120369 35 H 4.553599 3.838181 4.086075 5.572322 4.988966 36 H 3.356482 2.997681 5.341053 4.137355 3.839466 37 H 4.534305 4.626661 4.294587 5.495207 5.570966 38 H 4.016372 2.898825 4.923687 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866715 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665859 4.780478 7.093611 4.351201 5.340939 43 H 7.572336 8.327944 2.219235 8.914225 9.580807 44 H 5.757950 4.867453 7.953630 6.318821 5.497746 45 H 9.245025 9.539579 2.743360 10.613050 10.879466 46 H 7.351385 6.614972 2.666938 8.605731 7.973197 47 H 11.249339 11.172315 4.654271 12.615566 12.549184 48 H 9.774620 8.825216 4.627522 11.001991 10.151090 21 22 23 24 25 21 C 0.000000 22 C 6.867317 0.000000 23 C 5.036207 8.844041 0.000000 24 C 7.816098 2.537485 9.796364 0.000000 25 C 2.088504 7.657098 5.589255 7.943987 0.000000 26 C 8.863080 3.026008 11.097044 1.402629 9.064749 27 C 7.977564 3.773729 9.755364 1.402182 7.751285 28 C 9.901549 4.408749 12.200891 2.424060 9.890180 29 C 9.114518 4.955437 10.989116 2.424701 8.696909 30 C 10.019975 5.215675 12.157196 2.801043 9.726766 31 C 11.246976 6.620588 13.427233 4.229613 10.804069 32 H 4.930570 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646955 3.869982 34 H 2.644977 4.592451 5.110264 6.042226 4.134003 35 H 6.390869 4.862537 5.727409 4.886716 6.512241 36 H 6.128958 5.779472 4.315677 6.388858 6.559180 37 H 6.991043 4.636389 5.931113 5.351707 7.578699 38 H 3.677386 5.656738 5.119683 5.614994 3.141403 39 H 4.677422 7.270705 3.372761 7.413555 4.267016 40 H 5.003099 8.507870 2.161972 9.978244 6.284228 41 H 5.755404 9.427340 2.144303 9.832590 5.512392 42 H 1.081213 6.934026 5.131898 8.204521 3.148262 43 H 7.602784 1.080661 9.815390 2.947048 8.461788 44 H 3.134150 8.477144 6.176378 8.508764 1.081417 45 H 9.016691 2.729470 11.340680 2.164275 9.445122 46 H 7.369779 4.037322 8.850005 2.145964 7.036982 47 H 10.756298 5.069346 13.191311 3.407429 10.805233 48 H 9.440270 5.897361 11.142502 3.408302 8.796319 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516131 8.388234 33 H 5.724768 4.959229 6.827007 6.196972 7.035142 34 H 7.067298 6.504684 8.287844 7.812288 8.621898 35 H 6.224119 4.673035 7.163228 5.859153 7.011346 36 H 7.682951 6.353545 8.740550 7.592829 8.705899 37 H 6.511185 5.540315 7.606903 6.790559 7.733311 38 H 6.937320 5.272629 7.792687 6.348969 7.540685 39 H 8.799838 7.016075 9.685939 8.091628 9.375337 40 H 11.144925 10.237292 12.381630 11.568076 12.580704 41 H 11.211657 9.485821 12.145385 10.565199 11.855807 42 H 9.183150 8.526868 10.302047 9.719788 10.551042 43 H 2.918823 4.319597 4.254083 5.319527 5.296675 44 H 9.628711 8.166175 10.342565 8.990582 10.053504 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352656 3.259401 0.000000 34 H 9.983725 2.602145 1.779798 0.000000 35 H 8.252687 3.058808 4.254772 4.738210 0.000000 36 H 9.984342 2.498500 4.713486 4.524660 1.776397 37 H 9.041613 2.475765 4.854600 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479938 39 H 10.524011 4.309880 4.524474 4.584989 3.530556 40 H 13.938090 4.492687 6.144220 4.648777 6.444188 41 H 13.000186 5.796712 6.597035 6.121140 5.549537 42 H 11.824336 4.890379 3.588090 2.544641 6.823653 43 H 6.630901 5.145046 4.654730 5.372549 5.919678 44 H 11.034036 6.955120 4.763838 5.186170 7.107921 45 H 4.580172 6.837135 5.914393 7.076240 6.693322 46 H 4.596625 5.569433 4.485370 6.007380 3.808860 47 H 2.673788 8.950448 7.708675 9.122343 8.184988 48 H 2.674431 8.045502 6.697110 8.343817 6.072768 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150829 4.694772 2.413518 0.000000 40 H 4.942846 6.142394 6.049011 4.950044 0.000000 41 H 4.508291 6.276447 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639836 43 H 6.815960 5.598576 6.650143 8.331178 9.347678 44 H 7.242557 8.325090 3.665313 4.650119 7.100205 45 H 7.997214 6.729790 7.455354 9.302935 11.181118 46 H 5.517906 4.921065 4.374386 6.001126 9.482332 47 H 9.728421 8.524061 8.818590 10.742203 13.283608 48 H 7.835711 7.199020 6.444899 8.069131 11.911475 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597208 0.000000 44 H 5.775711 4.165362 9.283988 0.000000 45 H 11.649131 9.214131 2.256012 10.091623 0.000000 46 H 8.468144 7.982778 4.790292 7.426843 4.295988 47 H 13.195834 11.109503 4.703401 11.264641 2.453586 48 H 10.510193 10.134621 6.341528 8.971550 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335871017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000617 -0.000002730 -0.000001868 2 9 0.000000424 -0.000002010 -0.000000274 3 9 -0.000000239 0.000001275 0.000000399 4 8 -0.000000280 0.000001283 0.000000568 5 7 0.000000104 -0.000000889 0.000002723 6 7 0.000000127 -0.000000226 -0.000001337 7 7 -0.000000171 0.000000354 0.000003396 8 7 0.000000046 -0.000000915 0.000004792 9 7 -0.000000357 0.000002059 -0.000000728 10 6 -0.000000013 0.000000068 0.000000223 11 6 0.000000091 -0.000000313 -0.000001409 12 6 0.000000205 -0.000001192 0.000001245 13 6 -0.000000047 0.000000377 0.000000286 14 6 -0.000000112 0.000000958 -0.000002415 15 6 0.000000171 -0.000000948 -0.000001485 16 6 0.000000085 -0.000000643 -0.000000130 17 6 -0.000000362 0.000001752 0.000000561 18 6 0.000000319 -0.000001047 -0.000001466 19 6 0.000000048 -0.000000388 -0.000000026 20 6 -0.000000456 0.000002060 0.000000622 21 6 0.000000182 -0.000001585 0.000003564 22 6 0.000000528 -0.000002466 -0.000001840 23 6 -0.000000204 0.000000967 0.000000419 24 6 0.000000092 -0.000000418 -0.000001370 25 6 -0.000000221 0.000000265 0.000004653 26 6 0.000000264 -0.000001184 -0.000001653 27 6 -0.000000157 0.000001009 -0.000000853 28 6 0.000000180 -0.000000546 -0.000001499 29 6 -0.000000296 0.000001661 -0.000000726 30 6 -0.000000133 0.000000866 -0.000000994 31 6 -0.000000333 0.000001514 -0.000000826 32 1 0.000000293 -0.000001180 -0.000001730 33 1 0.000000200 -0.000001279 0.000001270 34 1 0.000000403 -0.000002151 0.000000903 35 1 -0.000000283 0.000001783 -0.000002125 36 1 -0.000000196 0.000001369 -0.000002391 37 1 -0.000000003 0.000000607 -0.000003541 38 1 -0.000000316 0.000001351 0.000001634 39 1 -0.000000524 0.000002582 0.000000751 40 1 0.000000264 -0.000001230 -0.000000195 41 1 -0.000000643 0.000003137 0.000000859 42 1 0.000000404 -0.000002599 0.000003259 43 1 0.000000718 -0.000003338 -0.000001989 44 1 -0.000000386 0.000001066 0.000005472 45 1 0.000000518 -0.000002295 -0.000001948 46 1 -0.000000294 0.000001612 -0.000000702 47 1 0.000000272 -0.000001162 -0.000001679 48 1 -0.000000529 0.000002758 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005472 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000012 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.64D-11 DEPred=-2.90D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.55477533D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 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0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 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-0.00000 -0.00000 3.13767 D120 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.389462D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704260 2.570932 2 9 0 -3.564824 -1.109978 1.739314 3 9 0 -6.999546 -1.094739 -1.432823 4 8 0 -0.861945 0.278063 -1.256847 5 7 0 -2.124840 2.034352 0.723228 6 7 0 1.547884 -1.024377 0.235687 7 7 0 -1.821426 2.733847 -0.390129 8 7 0 -3.503570 3.733392 0.726702 9 7 0 8.642974 0.946345 -1.673451 10 6 0 -1.552119 -0.212992 -0.137297 11 6 0 -0.886019 -1.565473 0.263604 12 6 0 -1.425662 0.802120 1.021572 13 6 0 -3.028446 -0.454671 -0.474032 14 6 0 -0.803082 -2.517109 -0.931017 15 6 0 0.477279 -1.386069 0.874186 16 6 0 -3.962272 -0.887628 0.467559 17 6 0 -3.505735 -0.250993 -1.770248 18 6 0 2.648437 -0.970081 1.060244 19 6 0 -5.297760 -1.109812 0.177558 20 6 0 -4.837580 -0.460835 -2.112658 21 6 0 -3.129653 2.640728 1.372345 22 6 0 2.400717 -1.306927 2.367883 23 6 0 -5.712827 -0.887151 -1.126580 24 6 0 3.943319 -0.567490 0.493733 25 6 0 -2.678057 3.740844 -0.344529 26 6 0 5.121898 -0.592285 1.253800 27 6 0 4.010128 -0.145462 -0.841761 28 6 0 6.330843 -0.203760 0.702290 29 6 0 5.214303 0.244709 -1.404716 30 6 0 6.383950 0.218546 -0.633792 31 6 0 7.629340 0.619715 -1.207272 32 1 0 -1.530001 -2.010448 1.028567 33 1 0 -0.367226 1.031191 1.170266 34 1 0 -1.840328 0.404100 1.947704 35 1 0 -0.145411 -2.104234 -1.697313 36 1 0 -1.793417 -2.677842 -1.364693 37 1 0 -0.405312 -3.484080 -0.612439 38 1 0 -1.056706 1.232903 -1.319137 39 1 0 -2.797714 0.074423 -2.524080 40 1 0 -5.986096 -1.444435 0.944382 41 1 0 -5.195994 -0.299738 -3.123043 42 1 0 -3.543998 2.261828 2.296345 43 1 0 3.083542 -1.339274 3.204862 44 1 0 -2.698155 4.503504 -1.110954 45 1 0 5.101945 -0.923805 2.286694 46 1 0 3.099300 -0.127462 -1.429590 47 1 0 7.236929 -0.227542 1.298184 48 1 0 5.255654 0.571160 -2.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180819 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119501 4.804417 7 N 5.922089 4.727468 6.523665 2.775370 1.349415 8 N 7.145107 4.948471 6.340051 4.780371 2.188069 9 N 9.346511 12.841564 15.776957 9.537487 11.084839 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092118 6.361970 2.389765 3.834667 12 C 3.662114 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377390 2.814714 5.019897 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251825 9.965666 4.387432 5.650166 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793657 6.066197 4.199683 1.341154 22 C 1.711045 6.001796 10.141762 5.127946 5.860862 23 C 7.489519 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123664 5.183633 6.606422 25 C 7.063494 5.353431 6.575904 4.015151 2.087647 26 C 4.700493 8.715668 12.425772 6.547308 7.726316 27 C 4.971125 8.060530 11.066319 4.908032 6.696165 28 C 6.074674 9.991039 13.529664 7.470380 8.746895 29 C 6.288425 9.423012 12.287107 6.078139 7.848184 30 C 6.761766 10.313811 13.471493 7.272877 8.805576 31 C 8.186358 11.703995 14.730734 8.498301 10.043509 32 H 2.768741 2.335918 6.067362 3.302529 4.099692 33 H 3.269594 3.890122 7.435275 2.588982 2.072530 34 H 3.396702 2.304288 6.347598 3.352949 2.058642 35 H 4.379229 4.948872 6.933124 2.526415 5.187008 36 H 4.785423 3.902684 5.441932 3.101071 5.164691 37 H 3.825410 4.598871 7.061579 3.844150 5.932442 38 H 5.198048 4.597158 6.383431 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933473 2.570280 2.607771 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850986 3.417571 6.092130 4.873798 2.130833 43 H 2.446577 6.811840 11.101197 6.171669 6.683345 44 H 7.998416 6.355023 7.067240 4.609479 3.128838 45 H 4.431602 8.686033 12.661363 7.040537 7.963764 46 H 4.900506 7.444316 10.145064 3.985694 6.049770 47 H 6.774614 10.846711 14.521971 8.507384 9.648288 48 H 7.112146 9.903579 12.408725 6.237559 8.161429 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956626 2.253000 0.000000 9 N 7.607158 10.693257 12.691214 0.000000 10 C 3.226064 2.969901 4.486491 10.375152 0.000000 11 C 2.493482 4.448203 5.928238 10.043064 1.560005 12 C 3.577106 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410364 4.382622 11.816239 1.533407 14 C 3.019353 5.376070 7.007813 10.088345 2.549511 15 C 1.297960 4.884286 6.486740 8.866183 2.552972 16 C 5.516728 4.293476 4.650956 12.916641 2.574844 17 C 5.491900 3.694712 4.702137 12.207953 2.546485 18 C 1.376248 5.983506 7.751200 6.861505 4.433054 19 C 6.846425 5.213529 5.193968 14.212603 3.864356 20 C 6.826893 4.719141 5.237661 13.560915 3.841579 21 C 6.050152 2.196917 1.323096 12.277727 3.593237 22 C 2.313746 6.462274 7.934664 7.770161 4.805990 23 C 7.388676 5.366283 5.446549 14.482742 4.329510 24 C 2.452232 6.701666 8.602791 5.392137 5.542897 25 C 6.395511 1.322852 1.352428 11.736311 4.116248 26 C 3.741234 7.872446 9.663748 4.830544 6.827996 27 C 2.827725 6.519311 8.600073 4.831874 5.607088 28 C 4.875226 8.733980 10.593273 3.508965 7.927553 29 C 4.212378 7.531711 9.628871 3.510028 6.899298 30 C 5.068370 8.585703 10.581500 2.591095 7.963286 31 C 6.462915 9.718758 11.720790 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933113 2.142563 33 H 2.960818 2.729207 4.163567 9.448684 2.159093 34 H 4.056049 3.300537 3.916810 11.104343 2.193421 35 H 2.787442 5.284391 7.157581 9.302812 2.826531 36 H 4.057026 5.498813 6.957189 11.052074 2.764093 37 H 3.253372 6.381020 7.967710 10.130444 3.498706 38 H 3.781095 1.923717 4.052783 9.710379 1.932044 39 H 5.263829 3.546748 4.945086 11.505354 2.707553 40 H 7.578889 6.048425 5.746322 15.052527 4.727222 41 H 7.568755 5.297090 5.826746 13.970364 4.711690 42 H 6.400994 3.226019 2.151955 12.884567 4.001866 43 H 3.357589 7.319357 8.675440 7.741401 5.824765 44 H 7.099278 2.102362 2.149127 11.899201 4.950428 45 H 4.104643 8.275075 9.908478 5.631971 7.117413 46 H 2.446323 5.786287 7.946929 5.651977 4.828358 47 H 5.842009 9.678534 11.461845 3.490787 8.905514 48 H 4.841939 7.678408 9.835750 3.492842 7.228834 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485912 17 C 3.567537 3.637308 1.396233 3.625455 4.913840 18 C 3.671717 4.443026 5.903105 4.274506 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166443 21 C 4.894418 2.531226 3.605668 6.109148 5.428924 22 C 3.911198 4.571850 6.186973 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566004 7.039517 5.325341 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166251 6.698421 8.332614 6.601800 4.727229 27 C 5.216371 5.823894 7.054953 5.366533 4.118811 28 C 7.357296 7.827970 9.436259 7.675426 5.974246 29 C 6.578296 7.091313 8.324555 6.637843 5.503838 30 C 7.539263 8.004425 9.437793 7.695816 6.303773 31 C 8.913465 9.327062 10.736869 9.001207 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830886 4.230411 3.119046 35 H 2.164246 4.180703 3.539685 1.090966 2.741553 36 H 2.170735 4.235521 2.694636 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219490 2.408448 2.729444 3.778565 3.744702 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146736 5.084341 3.426255 5.615281 6.464020 41 H 5.625597 5.710282 3.426299 5.386964 7.024527 42 H 5.083810 2.871087 3.914096 6.384883 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352979 6.869425 8.599125 6.910979 4.857613 46 H 4.562626 5.229494 6.210429 4.602997 3.710320 47 H 8.297150 8.727955 10.419705 8.651776 6.871305 48 H 7.041769 7.527627 8.575408 6.965493 6.134922 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736468 4.287118 6.820680 4.493857 4.968094 22 C 6.653922 7.288710 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791931 1.469603 9.262377 9.160177 25 C 4.871494 4.318853 7.248292 5.537534 5.044198 26 C 9.122914 9.148628 2.509622 10.487870 10.513874 27 C 8.113218 7.573733 2.480287 9.413064 8.944081 28 C 10.318479 10.142679 3.778292 11.675645 11.520577 29 C 9.433829 8.741761 3.759709 10.716426 10.101452 30 C 10.463312 9.965835 4.270439 11.784955 11.338931 31 C 11.808582 11.183245 5.698989 13.115599 12.546371 32 H 2.737042 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620969 5.466217 5.743501 34 H 2.891719 4.126244 4.777549 4.168835 5.120368 35 H 4.553595 3.838177 4.086075 5.572317 4.988961 36 H 3.356478 2.997683 5.341053 4.137351 3.839466 37 H 4.534305 4.626661 4.294582 5.495206 5.570967 38 H 4.016373 2.898826 4.923686 5.070991 4.218226 39 H 3.351364 1.084183 6.602948 3.866716 2.148680 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665854 4.780472 7.093620 4.351195 5.340932 43 H 7.572338 8.327943 2.219235 8.914227 9.580806 44 H 5.757951 4.867453 7.953633 6.318823 5.497746 45 H 9.245031 9.539581 2.743360 10.613055 10.879467 46 H 7.351383 6.614968 2.666938 8.605729 7.973192 47 H 11.249345 11.172316 4.654271 12.615571 12.549185 48 H 9.774620 8.825213 4.627522 11.001990 10.151086 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036203 8.844042 0.000000 24 C 7.816109 2.537485 9.796364 0.000000 25 C 2.088504 7.657096 5.589255 7.943994 0.000000 26 C 8.863100 3.026008 11.097046 1.402628 9.064765 27 C 7.977569 3.773728 9.755362 1.402182 7.751286 28 C 9.901570 4.408750 12.200893 2.424060 9.890198 29 C 9.114526 4.955436 10.989114 2.424701 8.696913 30 C 10.019990 5.215675 12.157196 2.801043 9.726779 31 C 11.246993 6.620588 13.427233 4.229613 10.804083 32 H 4.930569 4.211799 4.837612 5.685543 6.023354 33 H 3.203506 3.816097 6.126254 4.646964 3.869982 34 H 2.644977 4.592454 5.110264 6.042234 4.134003 35 H 6.390866 4.862539 5.727404 4.886714 6.512240 36 H 6.128955 5.779472 4.315674 6.388856 6.559181 37 H 6.991042 4.636390 5.931113 5.351700 7.578698 38 H 3.677385 5.656733 5.119685 5.614994 3.141402 39 H 4.677417 7.270703 3.372761 7.413553 4.267014 40 H 5.003096 8.507873 2.161972 9.978246 6.284229 41 H 5.755398 9.427339 2.144303 9.832588 5.512391 42 H 1.081213 6.934030 5.131891 8.204534 3.148262 43 H 7.602784 1.080661 9.815391 2.947047 8.461784 44 H 3.134150 8.477140 6.176379 8.508770 1.081417 45 H 9.016715 2.729470 11.340682 2.164275 9.445142 46 H 7.369775 4.037321 8.850002 2.145964 7.036974 47 H 10.756324 5.069346 13.191313 3.407429 10.805255 48 H 9.440273 5.897360 11.142499 3.408302 8.796319 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805121 6.137535 8.072388 7.516131 8.388234 33 H 5.724783 4.959233 6.827023 6.196979 7.035154 34 H 7.067311 6.504689 8.287858 7.812294 8.621908 35 H 6.224115 4.673036 7.163223 5.859153 7.011344 36 H 7.682945 6.353546 8.740544 7.592829 8.705896 37 H 6.511173 5.540313 7.606891 6.790555 7.733302 38 H 6.937325 5.272627 7.792692 6.348969 7.540688 39 H 8.799837 7.016072 9.685938 8.091624 9.375335 40 H 11.144929 10.237292 12.381635 11.568077 12.580706 41 H 11.211656 9.485817 12.145384 10.565195 11.855804 42 H 9.183171 8.526874 10.302069 9.719797 10.551059 43 H 2.918824 4.319596 4.254083 5.319526 5.296674 44 H 9.628726 8.166175 10.342581 8.990585 10.053515 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352668 3.259400 0.000000 34 H 9.983736 2.602145 1.779798 0.000000 35 H 8.252684 3.058808 4.254774 4.738210 0.000000 36 H 9.984339 2.498499 4.713488 4.524660 1.776397 37 H 9.041603 2.475766 4.854601 4.871503 1.774394 38 H 8.708382 4.031755 2.590984 3.460235 3.479937 39 H 10.524010 4.309882 4.524474 4.584989 3.530553 40 H 13.938093 4.492688 6.144220 4.648777 6.444183 41 H 13.000183 5.796714 6.597035 6.121140 5.549531 42 H 11.824354 4.890378 3.588092 2.544641 6.823650 43 H 6.630901 5.145047 4.654727 5.372550 5.919680 44 H 11.034049 6.955121 4.763838 5.186170 7.107919 45 H 4.580172 6.837133 5.914411 7.076256 6.693315 46 H 4.596625 5.569435 4.485369 6.007379 3.808866 47 H 2.673788 8.950447 7.708693 9.122359 8.184981 48 H 2.674430 8.045503 6.697114 8.343820 6.072770 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979792 4.813903 0.000000 39 H 3.150833 4.694774 2.413518 0.000000 40 H 4.942841 6.142393 6.049012 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500100 4.298667 42 H 6.392815 7.164344 4.507440 5.345856 4.639831 43 H 6.815961 5.598578 6.650136 8.331175 9.347682 44 H 7.242559 8.325090 3.665313 4.650118 7.100207 45 H 7.997206 6.729774 7.455360 9.302936 11.181123 46 H 5.517911 4.921069 4.374378 6.001120 9.482331 47 H 9.728414 8.524046 8.818597 10.742204 13.283614 48 H 7.835713 7.199019 6.444896 8.069127 11.911474 41 42 43 44 45 41 H 0.000000 42 H 6.217754 0.000000 43 H 10.472522 7.597212 0.000000 44 H 5.775710 4.165362 9.283982 0.000000 45 H 11.649131 9.214157 2.256014 10.091642 0.000000 46 H 8.468138 7.982776 4.790290 7.426833 4.295988 47 H 13.195833 11.109531 4.703402 11.264663 2.453587 48 H 10.510188 10.134626 6.341526 8.971548 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335097480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1635 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 230. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000580 -0.000002800 -0.000001941 2 9 0.000000411 -0.000001995 -0.000000363 3 9 -0.000000238 0.000001269 0.000000416 4 8 -0.000000240 0.000001276 0.000000538 5 7 0.000000082 -0.000000908 0.000002735 6 7 0.000000107 -0.000000213 -0.000001366 7 7 -0.000000110 0.000000304 0.000003300 8 7 0.000000015 -0.000000942 0.000004796 9 7 -0.000000342 0.000002086 -0.000000736 10 6 0.000000007 0.000000052 0.000000191 11 6 0.000000086 -0.000000327 -0.000001354 12 6 0.000000175 -0.000001147 0.000001270 13 6 -0.000000101 0.000000397 0.000000172 14 6 -0.000000088 0.000000902 -0.000002457 15 6 0.000000253 -0.000000912 -0.000001403 16 6 0.000000071 -0.000000680 0.000000049 17 6 -0.000000367 0.000001738 0.000000565 18 6 0.000000133 -0.000001094 -0.000001543 19 6 0.000000173 -0.000000391 0.000000120 20 6 -0.000000428 0.000002068 0.000000635 21 6 0.000000194 -0.000001511 0.000003574 22 6 0.000000570 -0.000002448 -0.000001741 23 6 -0.000000260 0.000001011 0.000000226 24 6 0.000000156 -0.000000406 -0.000001323 25 6 -0.000000263 0.000000265 0.000004776 26 6 0.000000371 -0.000001182 -0.000001568 27 6 -0.000000156 0.000001041 -0.000001036 28 6 0.000000168 -0.000000528 -0.000001494 29 6 -0.000000217 0.000001642 -0.000000699 30 6 -0.000000074 0.000000914 -0.000001089 31 6 -0.000000487 0.000001437 -0.000000745 32 1 0.000000292 -0.000001152 -0.000001734 33 1 0.000000212 -0.000001288 0.000001268 34 1 0.000000392 -0.000002165 0.000000907 35 1 -0.000000284 0.000001790 -0.000002117 36 1 -0.000000188 0.000001386 -0.000002379 37 1 -0.000000026 0.000000630 -0.000003530 38 1 -0.000000335 0.000001375 0.000001617 39 1 -0.000000525 0.000002568 0.000000774 40 1 0.000000225 -0.000001237 -0.000000190 41 1 -0.000000651 0.000003131 0.000000864 42 1 0.000000420 -0.000002577 0.000003245 43 1 0.000000736 -0.000003338 -0.000001976 44 1 -0.000000370 0.000001051 0.000005460 45 1 0.000000502 -0.000002275 -0.000001968 46 1 -0.000000294 0.000001589 -0.000000685 47 1 0.000000259 -0.000001147 -0.000001666 48 1 -0.000000548 0.000002741 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005460 RMS 0.000001490 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 0.000000031 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 Trust test= 0.00D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.66043110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 -0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13383 D5 -2.80664 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39528 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00001 0.00001 1.09768 D12 -3.12506 0.00000 0.00000 0.00001 0.00001 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10403 0.00000 0.00000 -0.00000 -0.00000 -3.10403 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 -0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 0.00000 0.00000 0.00001 0.00001 -2.98953 D34 -0.82275 0.00000 0.00000 0.00001 0.00001 -0.82274 D35 1.22603 -0.00000 0.00000 0.00001 0.00001 1.22603 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93883 0.00000 0.00000 0.00001 0.00001 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00001 0.00001 -0.89004 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97611 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02315 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06351 0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02597 D63 1.92544 -0.00000 0.00000 0.00002 0.00002 1.92546 D64 -1.24355 -0.00000 0.00000 0.00002 0.00002 -1.24353 D65 -2.17936 -0.00000 0.00000 0.00002 0.00002 -2.17934 D66 0.93483 0.00000 0.00000 0.00002 0.00002 0.93485 D67 -0.11275 0.00000 0.00000 0.00002 0.00002 -0.11273 D68 3.00145 0.00000 0.00000 0.00002 0.00002 3.00147 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13622 0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 -0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00162 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05327 -0.00000 0.00000 -0.00006 -0.00006 -3.05333 D90 0.08883 -0.00000 0.00000 -0.00006 -0.00006 0.08877 D91 0.09223 -0.00000 0.00000 -0.00007 -0.00007 0.09216 D92 -3.04886 -0.00000 0.00000 -0.00006 -0.00006 -3.04892 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13705 D102 0.01131 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.299183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704319 2.570911 2 9 0 -3.564815 -1.109969 1.739318 3 9 0 -6.999559 -1.094711 -1.432795 4 8 0 -0.861948 0.278050 -1.256864 5 7 0 -2.124818 2.034347 0.723224 6 7 0 1.547879 -1.024383 0.235680 7 7 0 -1.821413 2.733838 -0.390139 8 7 0 -3.503533 3.733399 0.726715 9 7 0 8.642962 0.946394 -1.673426 10 6 0 -1.552118 -0.213000 -0.137309 11 6 0 -0.886024 -1.565486 0.263589 12 6 0 -1.425645 0.802110 1.021560 13 6 0 -3.028448 -0.454669 -0.474033 14 6 0 -0.803091 -2.517120 -0.931034 15 6 0 0.477275 -1.386091 0.874173 16 6 0 -3.962271 -0.887618 0.467565 17 6 0 -3.505745 -0.250992 -1.770246 18 6 0 2.648432 -0.970099 1.060238 19 6 0 -5.297763 -1.109793 0.177574 20 6 0 -4.837594 -0.460824 -2.112647 21 6 0 -3.129616 2.640733 1.372354 22 6 0 2.400713 -1.306974 2.367870 23 6 0 -5.712837 -0.887131 -1.126562 24 6 0 3.943312 -0.567492 0.493734 25 6 0 -2.678035 3.740842 -0.344527 26 6 0 5.121880 -0.592226 1.253822 27 6 0 4.010132 -0.145509 -0.841774 28 6 0 6.330823 -0.203689 0.702318 29 6 0 5.214306 0.244674 -1.404723 30 6 0 6.383940 0.218570 -0.633779 31 6 0 7.629329 0.619752 -1.207252 32 1 0 -1.530008 -2.010459 1.028551 33 1 0 -0.367206 1.031173 1.170246 34 1 0 -1.840307 0.404092 1.947695 35 1 0 -0.145410 -2.104250 -1.697325 36 1 0 -1.793426 -2.677839 -1.364717 37 1 0 -0.405335 -3.484095 -0.612456 38 1 0 -1.056708 1.232890 -1.319155 39 1 0 -2.797726 0.074417 -2.524084 40 1 0 -5.986097 -1.444409 0.944403 41 1 0 -5.196013 -0.299727 -3.123030 42 1 0 -3.543950 2.261839 2.296361 43 1 0 3.083539 -1.339342 3.204847 44 1 0 -2.698137 4.503500 -1.110954 45 1 0 5.101919 -0.923702 2.286730 46 1 0 3.099313 -0.127554 -1.429618 47 1 0 7.236899 -0.227422 1.298229 48 1 0 5.255665 0.571089 -2.438482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742970 4.675468 0.000000 4 O 4.601782 4.267222 6.291716 0.000000 5 N 5.064551 3.604546 6.180819 2.932604 0.000000 6 N 2.560083 5.329905 8.709045 3.119501 4.804397 7 N 5.922114 4.727461 6.523658 2.775370 1.349415 8 N 7.145125 4.948467 6.340057 4.780376 2.188069 9 N 9.346511 12.841544 15.776960 9.537480 11.084794 10 C 3.853966 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662132 2.957578 6.378895 2.404914 1.447844 13 C 5.010138 2.369816 4.135045 2.417317 2.906058 14 C 3.915720 4.091206 6.377400 2.814712 5.019898 15 C 1.747557 4.142850 7.830073 3.017317 4.300356 16 C 5.223597 1.350839 3.588784 3.734226 3.461138 17 C 6.249767 3.613637 3.610052 2.744650 3.653372 18 C 2.535651 6.251811 9.965664 4.387437 5.650149 19 C 6.530188 2.332842 2.342995 4.864172 4.500103 20 C 7.395312 4.108405 2.353318 4.133287 4.650505 21 C 5.946319 3.793656 6.066207 4.199688 1.341154 22 C 1.711045 6.001784 10.141757 5.127958 5.860863 23 C 7.489514 3.588443 1.338851 4.990566 4.983033 24 C 3.976363 7.630055 11.123665 5.183634 6.606393 25 C 7.063517 5.353424 6.575901 4.015154 2.087647 26 C 4.700494 8.715643 12.425767 6.547299 7.726257 27 C 4.971127 8.060524 11.066327 4.908042 6.696163 28 C 6.074675 9.991014 13.529661 7.470370 8.746834 29 C 6.288426 9.423004 12.287117 6.078144 7.848173 30 C 6.761767 10.313793 13.471496 7.272873 8.805536 31 C 8.186358 11.703976 14.730737 8.498294 10.043465 32 H 2.768737 2.335917 6.067356 3.302529 4.099692 33 H 3.269620 3.890120 7.435275 2.588982 2.072531 34 H 3.396713 2.304285 6.347598 3.352949 2.058642 35 H 4.379216 4.948882 6.933145 2.526418 5.187012 36 H 4.785416 3.902700 5.441944 3.101058 5.164689 37 H 3.825393 4.598873 7.061580 3.844151 5.932442 38 H 5.198071 4.597156 6.383426 0.976490 2.440185 39 H 6.457650 4.490856 4.495907 2.322616 3.852160 40 H 6.933464 2.570281 2.607770 5.836894 5.201935 41 H 8.350781 5.192275 2.596473 4.754000 5.447367 42 H 5.850994 3.417575 6.092148 4.873804 2.130833 43 H 2.446577 6.811828 11.101191 6.171684 6.683353 44 H 7.998440 6.355014 7.067233 4.609480 3.128838 45 H 4.431603 8.686002 12.661354 7.040524 7.963688 46 H 4.900507 7.444319 10.145079 3.985718 6.049801 47 H 6.774614 10.846680 14.521964 8.507369 9.648211 48 H 7.112147 9.903576 12.408739 6.237570 8.161436 6 7 8 9 10 6 N 0.000000 7 N 5.086060 0.000000 8 N 6.956606 2.253001 0.000000 9 N 7.607157 10.693219 12.691155 0.000000 10 C 3.226057 2.969899 4.486494 10.375138 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577084 2.425098 3.605136 10.424040 1.545775 13 C 4.665944 3.410359 4.382627 11.816232 1.533408 14 C 3.019362 5.376068 7.007817 10.088359 2.549511 15 C 1.297960 4.884288 6.486737 8.866182 2.552973 16 C 5.516723 4.293469 4.650957 12.916630 2.574844 17 C 5.491902 3.694709 4.702148 12.207955 2.546485 18 C 1.376248 5.983498 7.751181 6.861505 4.433050 19 C 6.846421 5.213521 5.193970 14.212596 3.864356 20 C 6.826896 4.719137 5.237672 13.560920 3.841580 21 C 6.050129 2.196917 1.323096 12.277669 3.593241 22 C 2.313746 6.462285 7.934663 7.770162 4.805993 23 C 7.388676 5.366276 5.446555 14.482743 4.329510 24 C 2.452232 6.701647 8.602758 5.392137 5.542890 25 C 6.395495 1.322853 1.352428 11.736264 4.116248 26 C 3.741237 7.872397 9.663676 4.830544 6.827979 27 C 2.827723 6.519320 8.600073 4.831874 5.607089 28 C 4.875228 8.733927 10.593197 3.508965 7.927535 29 C 4.212376 7.531710 9.628860 3.510028 6.899296 30 C 5.068370 8.585672 10.581451 2.591095 7.963275 31 C 6.462914 9.718722 11.720735 1.162525 9.281014 32 H 3.327819 4.960438 6.080938 10.933113 2.142562 33 H 2.960790 2.729210 4.163567 9.448639 2.159093 34 H 4.056025 3.300536 3.916810 11.104302 2.193421 35 H 2.787445 5.284394 7.157591 9.302821 2.826535 36 H 4.057032 5.498803 6.957192 11.052084 2.764089 37 H 3.253393 6.381019 7.967712 10.130477 3.498705 38 H 3.781094 1.923718 4.052787 9.710365 1.932044 39 H 5.263833 3.546749 4.945099 11.505359 2.707553 40 H 7.578885 6.048416 5.746321 15.052518 4.727223 41 H 7.568761 5.297087 5.826760 13.970375 4.711691 42 H 6.400968 3.226019 2.151955 12.884503 4.001872 43 H 3.357589 7.319376 8.675445 7.741403 5.824771 44 H 7.099265 2.102361 2.149127 11.899156 4.950427 45 H 4.104649 8.275008 9.908382 5.631970 7.117391 46 H 2.446317 5.786331 7.946969 5.651977 4.828372 47 H 5.842012 9.678464 11.461746 3.490786 8.905492 48 H 4.841936 7.678426 9.835763 3.492842 7.228838 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819918 4.485908 17 C 3.567536 3.637310 1.396232 3.625458 4.913842 18 C 3.671717 4.443008 5.903102 4.274512 2.218466 19 C 4.436045 4.400111 2.450217 4.838559 5.823457 20 C 4.741485 4.802047 2.440923 4.679933 6.166445 21 C 4.894420 2.531226 3.605676 6.109154 5.428919 22 C 3.911198 4.571849 6.186973 4.755164 2.436597 23 C 5.068610 5.084091 2.796205 5.176939 6.524522 24 C 4.936744 5.565978 7.039513 5.325351 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142203 26 C 6.166255 6.698373 8.332602 6.601825 4.727231 27 C 5.216369 5.823888 7.054958 5.366529 4.118810 28 C 7.357299 7.827921 9.436247 7.675450 5.974248 29 C 6.578294 7.091300 8.324557 6.637842 5.503837 30 C 7.539264 8.004392 9.437787 7.695829 6.303773 31 C 8.913465 9.327026 10.736862 9.001221 7.714118 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146777 2.577591 34 H 2.761540 1.089995 2.830886 4.230411 3.119036 35 H 2.164246 4.180702 3.539699 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718582 38 H 3.219491 2.408451 2.729441 3.778563 3.744710 39 H 3.756994 3.870883 2.129759 3.637641 4.940330 40 H 5.146738 5.084340 3.426256 5.615293 6.464016 41 H 5.625597 5.710284 3.426300 5.386969 7.024529 42 H 5.083813 2.871087 3.914109 6.384891 5.612509 43 H 4.945661 5.448422 7.188407 5.796427 3.496690 44 H 6.481181 4.457257 5.009812 7.274110 6.979345 45 H 6.352987 6.869365 8.599109 6.911015 4.857618 46 H 4.562620 5.229512 6.210443 4.602974 3.710317 47 H 8.297154 8.727895 10.419689 8.651808 6.871307 48 H 7.041766 7.527627 8.575416 6.965483 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637730 6.811948 0.000000 19 C 1.384555 2.782601 7.996287 0.000000 20 C 2.757868 1.391076 8.146603 2.424464 0.000000 21 C 3.736472 4.287130 6.820657 4.493863 4.968107 22 C 6.653915 7.288714 1.372863 8.006423 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912106 7.791933 1.469604 9.262371 9.160181 25 C 4.871489 4.318856 7.248281 5.537528 5.044199 26 C 9.122898 9.148625 2.509623 10.487857 10.513872 27 C 8.113219 7.573744 2.480287 9.413067 8.944093 28 C 10.318462 10.142676 3.778293 11.675632 11.520577 29 C 9.433828 8.741771 3.759709 10.716427 10.101464 30 C 10.463303 9.965837 4.270439 11.784949 11.338936 31 C 11.808572 11.183247 5.698989 13.115592 12.546376 32 H 2.737038 3.851301 4.306125 3.966275 4.817532 33 H 4.135216 4.487857 3.620948 5.466216 5.743502 34 H 2.891718 4.126246 4.777526 4.168834 5.120370 35 H 4.553611 3.838193 4.086075 5.572336 4.988981 36 H 3.356492 2.997678 5.341056 4.137367 3.839467 37 H 4.534306 4.626659 4.294598 5.495208 5.570966 38 H 4.016370 2.898822 4.923691 5.070987 4.218222 39 H 3.351364 1.084183 6.602954 3.866715 2.148680 40 H 2.152501 3.865968 8.648321 1.083420 3.410579 41 H 3.841888 2.165504 8.915405 3.400080 1.084108 42 H 3.665866 4.780489 7.093590 4.351209 5.340952 43 H 7.572332 8.327948 2.219236 8.914219 9.580808 44 H 5.757944 4.867452 7.953626 6.318814 5.497743 45 H 9.245010 9.539573 2.743362 10.613036 10.879462 46 H 7.351393 6.614987 2.666938 8.605739 7.973211 47 H 11.249324 11.172309 4.654272 12.615554 12.549181 48 H 9.774624 8.825228 4.627522 11.001997 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036213 8.844039 0.000000 24 C 7.816073 2.537485 9.796364 0.000000 25 C 2.088503 7.657103 5.589252 7.943970 0.000000 26 C 8.863028 3.026007 11.097040 1.402629 9.064705 27 C 7.977563 3.773731 9.755370 1.402182 7.751294 28 C 9.901494 4.408749 12.200887 2.424060 9.890133 29 C 9.114509 4.955439 10.989122 2.424701 8.696910 30 C 10.019940 5.215676 12.157197 2.801043 9.726740 31 C 11.246938 6.620589 13.427234 4.229612 10.804039 32 H 4.930571 4.211797 4.837606 5.685545 6.023352 33 H 3.203504 3.816099 6.126254 4.646931 3.869984 34 H 2.644976 4.592444 5.110264 6.042204 4.134002 35 H 6.390875 4.862531 5.727424 4.886719 6.512247 36 H 6.128961 5.779471 4.315685 6.388863 6.559176 37 H 6.991045 4.636390 5.931113 5.351726 7.578699 38 H 3.677389 5.656751 5.119680 5.614993 3.141405 39 H 4.677431 7.270710 3.372761 7.413560 4.267021 40 H 5.003100 8.507863 2.161972 9.978239 6.284221 41 H 5.755413 9.427342 2.144303 9.832596 5.512394 42 H 1.081213 6.934015 5.131909 8.204491 3.148261 43 H 7.602784 1.080661 9.815387 2.947048 8.461800 44 H 3.134150 8.477152 6.176371 8.508751 1.081417 45 H 9.016620 2.729467 11.340672 2.164275 9.445061 46 H 7.369805 4.037324 8.850017 2.145964 7.037021 47 H 10.756228 5.069345 13.191304 3.407429 10.805170 48 H 9.440277 5.897363 11.142512 3.408302 8.796339 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805126 6.137533 8.072392 7.516130 8.388235 33 H 5.724725 4.959224 6.826964 6.196961 7.035113 34 H 7.067259 6.504678 8.287806 7.812277 8.621871 35 H 6.224133 4.673026 7.163241 5.859148 7.011351 36 H 7.682967 6.353539 8.740565 7.592824 8.705905 37 H 6.511222 5.540316 7.606939 6.790565 7.733333 38 H 6.937306 5.272642 7.792672 6.348977 7.540679 39 H 8.799838 7.016086 9.685939 8.091638 9.375342 40 H 11.144914 10.237293 12.381620 11.568077 12.580698 41 H 11.211659 9.485833 12.145388 10.565211 11.855814 42 H 9.183092 8.526862 10.301988 9.719775 10.551004 43 H 2.918820 4.319601 4.254082 5.319531 5.296676 44 H 9.628669 8.166188 10.342519 8.990587 10.053480 45 H 1.084976 3.403692 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352625 3.259403 0.000000 34 H 9.983697 2.602146 1.779799 0.000000 35 H 8.252693 3.058808 4.254766 4.738209 0.000000 36 H 9.984348 2.498503 4.713481 4.524662 1.776397 37 H 9.041636 2.475762 4.854599 4.871500 1.774394 38 H 8.708369 4.031755 2.590988 3.460238 3.479940 39 H 10.524016 4.309875 4.524475 4.584991 3.530566 40 H 13.938084 4.492685 6.144220 4.648776 6.444201 41 H 13.000194 5.796707 6.597036 6.121141 5.549552 42 H 11.824293 4.890382 3.588088 2.544640 6.823660 43 H 6.630903 5.145044 4.654738 5.372546 5.919670 44 H 11.034008 6.955118 4.763839 5.186169 7.107926 45 H 4.580171 6.837142 5.914339 7.076191 6.693344 46 H 4.596624 5.569429 4.485387 6.007390 3.808835 47 H 2.673787 8.950453 7.708623 9.122296 8.185006 48 H 2.674430 8.045499 6.697109 8.343815 6.072756 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979778 4.813904 0.000000 39 H 3.150819 4.694770 2.413515 0.000000 40 H 4.942860 6.142396 6.049008 4.950044 0.000000 41 H 4.508290 6.276446 4.768304 2.500100 4.298667 42 H 6.392828 7.164348 4.507446 5.345873 4.639843 43 H 6.815957 5.598572 6.650159 8.331184 9.347670 44 H 7.242550 8.325090 3.665314 4.650121 7.100196 45 H 7.997239 6.729839 7.455333 9.302932 11.181103 46 H 5.517886 4.921045 4.374417 6.001143 9.482339 47 H 9.728443 8.524106 8.818568 10.742201 13.283594 48 H 7.835699 7.199014 6.444914 8.069145 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217776 0.000000 43 H 10.472526 7.597201 0.000000 44 H 5.775710 4.165362 9.284003 0.000000 45 H 11.649131 9.214055 2.256003 10.091564 0.000000 46 H 8.468160 7.982798 4.790296 7.426886 4.295989 47 H 13.195835 11.109428 4.703399 11.264579 2.453586 48 H 10.510209 10.134623 6.341532 8.971575 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625380 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3338329658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2008 827. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000671 -0.000002538 -0.000001677 2 9 0.000000396 -0.000002021 -0.000000246 3 9 -0.000000374 0.000001269 0.000000331 4 8 -0.000000387 0.000001340 0.000000680 5 7 0.000000040 -0.000000728 0.000002710 6 7 -0.000000164 -0.000000197 -0.000001146 7 7 -0.000000403 0.000000452 0.000003596 8 7 0.000000200 -0.000000896 0.000004882 9 7 -0.000000484 0.000001985 -0.000000656 10 6 -0.000000096 0.000000104 0.000000206 11 6 0.000000229 -0.000000335 -0.000001512 12 6 0.000000255 -0.000001261 0.000001162 13 6 -0.000000020 0.000000336 0.000000508 14 6 -0.000000173 0.000001111 -0.000002300 15 6 0.000000305 -0.000001032 -0.000001868 16 6 0.000000399 -0.000000556 -0.000000242 17 6 -0.000000396 0.000001774 0.000000508 18 6 0.000000611 -0.000000980 -0.000001390 19 6 -0.000000309 -0.000000403 -0.000000290 20 6 -0.000000353 0.000002082 0.000000555 21 6 0.000000155 -0.000001800 0.000003567 22 6 0.000000429 -0.000002588 -0.000001956 23 6 -0.000000030 0.000000908 0.000000730 24 6 0.000000012 -0.000000452 -0.000001416 25 6 -0.000000040 0.000000247 0.000004233 26 6 0.000000153 -0.000001160 -0.000001718 27 6 -0.000000178 0.000000935 -0.000000597 28 6 0.000000133 -0.000000523 -0.000001638 29 6 -0.000000292 0.000001676 -0.000000759 30 6 -0.000000192 0.000000784 -0.000000838 31 6 0.000000000 0.000001684 -0.000001019 32 1 0.000000249 -0.000001248 -0.000001715 33 1 0.000000226 -0.000001257 0.000001282 34 1 0.000000408 -0.000002168 0.000000935 35 1 -0.000000293 0.000001757 -0.000002130 36 1 -0.000000228 0.000001325 -0.000002424 37 1 0.000000048 0.000000577 -0.000003575 38 1 -0.000000259 0.000001253 0.000001700 39 1 -0.000000571 0.000002586 0.000000727 40 1 0.000000329 -0.000001221 -0.000000161 41 1 -0.000000619 0.000003138 0.000000895 42 1 0.000000386 -0.000002655 0.000003280 43 1 0.000000700 -0.000003345 -0.000001983 44 1 -0.000000435 0.000001135 0.000005482 45 1 0.000000521 -0.000002309 -0.000001928 46 1 -0.000000333 0.000001630 -0.000000738 47 1 0.000000285 -0.000001177 -0.000001667 48 1 -0.000000513 0.000002762 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005482 RMS 0.000001495 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 0.000000068 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= -1.22D-10 DEPred=-1.30D-11 R= 9.42D+00 Trust test= 9.42D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.05646925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46085 0.53915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 -0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72664 0.00000 0.00000 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0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00071 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-1.372017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704279 2.570924 2 9 0 -3.564821 -1.109978 1.739314 3 9 0 -6.999550 -1.094728 -1.432815 4 8 0 -0.861947 0.278061 -1.256851 5 7 0 -2.124834 2.034349 0.723231 6 7 0 1.547883 -1.024379 0.235683 7 7 0 -1.821423 2.733845 -0.390128 8 7 0 -3.503559 3.733393 0.726712 9 7 0 8.642972 0.946356 -1.673445 10 6 0 -1.552119 -0.212994 -0.137300 11 6 0 -0.886020 -1.565477 0.263597 12 6 0 -1.425658 0.802116 1.021570 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803085 -2.517110 -0.931026 15 6 0 0.477278 -1.386076 0.874180 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505738 -0.250990 -1.770247 18 6 0 2.648435 -0.970087 1.060241 19 6 0 -5.297761 -1.109807 0.177561 20 6 0 -4.837585 -0.460828 -2.112655 21 6 0 -3.129643 2.640728 1.372352 22 6 0 2.400715 -1.306942 2.367878 23 6 0 -5.712830 -0.887144 -1.126575 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678051 3.740844 -0.344522 26 6 0 5.121890 -0.592251 1.253811 27 6 0 4.010133 -0.145493 -0.841771 28 6 0 6.330835 -0.203723 0.702302 29 6 0 5.214307 0.244681 -1.404724 30 6 0 6.383948 0.218551 -0.633789 31 6 0 7.629338 0.619723 -1.207267 32 1 0 -1.530003 -2.010453 1.028559 33 1 0 -0.367221 1.031184 1.170262 34 1 0 -1.840322 0.404095 1.947702 35 1 0 -0.145411 -2.104235 -1.697320 36 1 0 -1.793420 -2.677839 -1.364704 37 1 0 -0.405317 -3.484082 -0.612450 38 1 0 -1.056707 1.232902 -1.319140 39 1 0 -2.797718 0.074426 -2.524080 40 1 0 -5.986096 -1.444429 0.944387 41 1 0 -5.196000 -0.299729 -3.123039 42 1 0 -3.543984 2.261828 2.296353 43 1 0 3.083540 -1.339297 3.204856 44 1 0 -2.698150 4.503505 -1.110947 45 1 0 5.101932 -0.923743 2.286714 46 1 0 3.099310 -0.127519 -1.429608 47 1 0 7.236915 -0.227478 1.298206 48 1 0 5.255663 0.571108 -2.438479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601770 4.267222 6.291716 0.000000 5 N 5.064536 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709044 3.119501 4.804412 7 N 5.922095 4.727466 6.523663 2.775370 1.349415 8 N 7.145111 4.948471 6.340053 4.780373 2.188069 9 N 9.346511 12.841559 15.776958 9.537486 11.084829 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091201 6.377393 2.814713 5.019897 15 C 1.747558 4.142855 7.830074 3.017312 4.300358 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251821 9.965666 4.387434 5.650161 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946307 3.793657 6.066200 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127949 5.860861 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630066 11.123664 5.183634 6.606414 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715658 12.425770 6.547303 7.726290 27 C 4.971126 8.060531 11.066323 4.908040 6.696176 28 C 6.074675 9.991030 13.529663 7.470375 8.746871 29 C 6.288425 9.423013 12.287112 6.078145 7.848191 30 C 6.761767 10.313806 13.471495 7.272877 8.805566 31 C 8.186358 11.703990 14.730736 8.498300 10.043498 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269600 3.890121 7.435275 2.588982 2.072530 34 H 3.396703 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948875 6.933130 2.526415 5.187009 36 H 4.785421 3.902689 5.441936 3.101068 5.164690 37 H 3.825406 4.598872 7.061580 3.844150 5.932442 38 H 5.198053 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447363 42 H 5.850987 3.417573 6.092135 4.873799 2.130833 43 H 2.446577 6.811836 11.101195 6.171673 6.683346 44 H 7.998421 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686019 12.661359 7.040528 7.963727 46 H 4.900507 7.444322 10.145072 3.985711 6.049799 47 H 6.774614 10.846699 14.521967 8.507376 9.648254 48 H 7.112147 9.903582 12.408732 6.237569 8.161448 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956621 2.253000 0.000000 9 N 7.607158 10.693249 12.691200 0.000000 10 C 3.226062 2.969901 4.486492 10.375149 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577100 2.425098 3.605136 10.424068 1.545775 13 C 4.665947 3.410363 4.382624 11.816238 1.533407 14 C 3.019356 5.376069 7.007814 10.088348 2.549511 15 C 1.297960 4.884286 6.486739 8.866182 2.552972 16 C 5.516727 4.293474 4.650957 12.916639 2.574844 17 C 5.491901 3.694711 4.702140 12.207955 2.546485 18 C 1.376248 5.983503 7.751194 6.861505 4.433052 19 C 6.846424 5.213527 5.193969 14.212602 3.864356 20 C 6.826894 4.719139 5.237664 13.560917 3.841579 21 C 6.050146 2.196917 1.323096 12.277713 3.593238 22 C 2.313746 6.462276 7.934662 7.770162 4.805990 23 C 7.388677 5.366281 5.446551 14.482743 4.329510 24 C 2.452232 6.701661 8.602782 5.392137 5.542895 25 C 6.395507 1.322852 1.352428 11.736301 4.116249 26 C 3.741236 7.872423 9.663716 4.830544 6.827989 27 C 2.827724 6.519326 8.600086 4.831874 5.607092 28 C 4.875227 8.733957 10.593243 3.508965 7.927546 29 C 4.212377 7.531723 9.628880 3.510028 6.899301 30 C 5.068370 8.585696 10.581487 2.591095 7.963284 31 C 6.462915 9.718750 11.720777 1.162525 9.281023 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960810 2.729207 4.163567 9.448673 2.159093 34 H 4.056042 3.300537 3.916810 11.104333 2.193421 35 H 2.787443 5.284391 7.157583 9.302814 2.826532 36 H 4.057028 5.498810 6.957191 11.052075 2.764092 37 H 3.253377 6.381019 7.967711 10.130451 3.498705 38 H 3.781095 1.923717 4.052784 9.710376 1.932044 39 H 5.263831 3.546748 4.945090 11.505356 2.707553 40 H 7.578888 6.048422 5.746322 15.052525 4.727222 41 H 7.568757 5.297089 5.826750 13.970368 4.711690 42 H 6.400987 3.226019 2.151955 12.884551 4.001867 43 H 3.357589 7.319362 8.675440 7.741402 5.824767 44 H 7.099275 2.102362 2.149127 11.899191 4.950428 45 H 4.104646 8.275039 9.908431 5.631970 7.117402 46 H 2.446320 5.786323 7.946964 5.651977 4.828370 47 H 5.842011 9.678501 11.461801 3.490787 8.905504 48 H 4.841937 7.678432 9.835775 3.492842 7.228841 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485911 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443020 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428922 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565997 7.039516 5.325344 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698401 8.332608 6.601812 4.727230 27 C 5.216369 5.823901 7.054958 5.366526 4.118811 28 C 7.357298 7.827951 9.436254 7.675436 5.974247 29 C 6.578295 7.091317 8.324558 6.637837 5.503837 30 C 7.539263 8.004417 9.437792 7.695819 6.303773 31 C 8.913465 9.327053 10.736867 9.001210 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778564 3.744704 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710282 3.426299 5.386966 7.024527 42 H 5.083811 2.871087 3.914100 6.384886 5.612516 43 H 4.945662 5.448417 7.188405 5.796432 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979343 45 H 6.352983 6.869396 8.599117 6.910998 4.857616 46 H 4.562623 5.229515 6.210439 4.602979 3.710318 47 H 8.297152 8.727929 10.419697 8.651791 6.871306 48 H 7.041767 7.527639 8.575415 6.965481 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287121 6.820673 4.493859 4.968097 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912112 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318854 7.248289 5.537533 5.044198 26 C 9.122907 9.148626 2.509623 10.487865 10.513872 27 C 8.113221 7.573739 2.480287 9.413067 8.944087 28 C 10.318472 10.142677 3.778293 11.675640 11.520576 29 C 9.433831 8.741767 3.759709 10.716429 10.101458 30 C 10.463310 9.965836 4.270439 11.784954 11.338933 31 C 11.808580 11.183246 5.698989 13.115598 12.546373 32 H 2.737041 3.851306 4.306125 3.966279 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743501 34 H 2.891719 4.126244 4.777542 4.168834 5.120369 35 H 4.553600 3.838181 4.086076 5.572323 4.988966 36 H 3.356482 2.997682 5.341054 4.137356 3.839467 37 H 4.534306 4.626661 4.294587 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070990 4.218226 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780477 7.093610 4.351199 5.340938 43 H 7.572336 8.327944 2.219235 8.914224 9.580806 44 H 5.757949 4.867452 7.953630 6.318821 5.497745 45 H 9.245021 9.539576 2.743361 10.613047 10.879464 46 H 7.351391 6.614979 2.666938 8.605736 7.973202 47 H 11.249336 11.172312 4.654271 12.615564 12.549182 48 H 9.774625 8.825221 4.627522 11.001996 10.151094 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816099 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943988 0.000000 26 C 8.863069 3.026008 11.097043 1.402629 9.064738 27 C 7.977579 3.773730 9.755367 1.402182 7.751302 28 C 9.901540 4.408750 12.200890 2.424060 9.890171 29 C 9.114532 4.955438 10.989119 2.424701 8.696925 30 C 10.019977 5.215676 12.157197 2.801043 9.726770 31 C 11.246980 6.620589 13.427234 4.229613 10.804073 32 H 4.930570 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646955 3.869982 34 H 2.644977 4.592450 5.110264 6.042226 4.134003 35 H 6.390868 4.862538 5.727410 4.886716 6.512241 36 H 6.128957 5.779472 4.315678 6.388858 6.559180 37 H 6.991043 4.636390 5.931114 5.351707 7.578698 38 H 3.677386 5.656737 5.119684 5.614994 3.141403 39 H 4.677421 7.270705 3.372761 7.413556 4.267016 40 H 5.003097 8.507869 2.161972 9.978244 6.284227 41 H 5.755402 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934024 5.131896 8.204521 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461788 44 H 3.134150 8.477143 6.176377 8.508765 1.081417 45 H 9.016670 2.729469 11.340678 2.164275 9.445100 46 H 7.369805 4.037323 8.850010 2.145964 7.037012 47 H 10.756283 5.069346 13.191309 3.407429 10.805216 48 H 9.440292 5.897361 11.142506 3.408302 8.796346 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724759 4.959241 6.827000 6.196983 7.035144 34 H 7.067290 6.504693 8.287838 7.812296 8.621899 35 H 6.224125 4.673027 7.163232 5.859147 7.011345 36 H 7.682956 6.353539 8.740553 7.592823 8.705898 37 H 6.511193 5.540304 7.606910 6.790549 7.733309 38 H 6.937314 5.272639 7.792682 6.348978 7.540687 39 H 8.799836 7.016079 9.685937 8.091631 9.375338 40 H 11.144923 10.237294 12.381629 11.568079 12.580705 41 H 11.211656 9.485824 12.145384 10.565202 11.855807 42 H 9.183139 8.526882 10.302038 9.719801 10.551045 43 H 2.918822 4.319598 4.254083 5.319529 5.296676 44 H 9.628699 8.166192 10.342554 8.990599 10.053507 45 H 1.084976 3.403691 2.130491 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352657 3.259402 0.000000 34 H 9.983726 2.602146 1.779798 0.000000 35 H 8.252686 3.058808 4.254772 4.738210 0.000000 36 H 9.984341 2.498500 4.713486 4.524660 1.776397 37 H 9.041610 2.475765 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590985 3.460236 3.479937 39 H 10.524012 4.309880 4.524474 4.584989 3.530556 40 H 13.938091 4.492687 6.144220 4.648777 6.444188 41 H 13.000187 5.796712 6.597035 6.121140 5.549537 42 H 11.824339 4.890379 3.588091 2.544640 6.823653 43 H 6.630902 5.145046 4.654729 5.372548 5.919678 44 H 11.034040 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837137 5.914375 7.076226 6.693332 46 H 4.596624 5.569431 4.485393 6.007396 3.808844 47 H 2.673788 8.950450 7.708662 9.122333 8.184994 48 H 2.674430 8.045500 6.697127 8.343829 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413518 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392819 7.164346 4.507442 5.345861 4.639835 43 H 6.815960 5.598576 6.650142 8.331178 9.347678 44 H 7.242557 8.325090 3.665314 4.650118 7.100204 45 H 7.997223 6.729806 7.455342 9.302932 11.181115 46 H 5.517894 4.921045 4.374406 6.001133 9.482337 47 H 9.728428 8.524072 8.818581 10.742201 13.283606 48 H 7.835701 7.199003 6.444913 8.069137 11.911479 41 42 43 44 45 41 H 0.000000 42 H 6.217760 0.000000 43 H 10.472523 7.597207 0.000000 44 H 5.775710 4.165362 9.283988 0.000000 45 H 11.649129 9.214110 2.256009 10.091600 0.000000 46 H 8.468148 7.982802 4.790294 7.426875 4.295988 47 H 13.195833 11.109488 4.703401 11.264623 2.453586 48 H 10.510197 10.134642 6.341530 8.971579 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335716264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3046 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000560 -0.000002779 -0.000001856 2 9 0.000000399 -0.000001995 -0.000000369 3 9 -0.000000236 0.000001273 0.000000412 4 8 -0.000000248 0.000001261 0.000000556 5 7 0.000000092 -0.000000956 0.000002781 6 7 0.000000060 -0.000000215 -0.000001258 7 7 -0.000000118 0.000000383 0.000003227 8 7 0.000000138 -0.000001008 0.000004784 9 7 -0.000000432 0.000002052 -0.000000692 10 6 0.000000035 0.000000068 0.000000152 11 6 0.000000139 -0.000000359 -0.000001368 12 6 0.000000207 -0.000001209 0.000001251 13 6 -0.000000052 0.000000409 0.000000236 14 6 -0.000000101 0.000000942 -0.000002430 15 6 0.000000330 -0.000000899 -0.000001542 16 6 0.000000109 -0.000000692 0.000000137 17 6 -0.000000444 0.000001746 0.000000453 18 6 0.000000186 -0.000001065 -0.000001589 19 6 0.000000058 -0.000000390 0.000000017 20 6 -0.000000412 0.000002065 0.000000650 21 6 0.000000066 -0.000001397 0.000003564 22 6 0.000000578 -0.000002460 -0.000001805 23 6 -0.000000210 0.000001005 0.000000279 24 6 0.000000142 -0.000000416 -0.000001311 25 6 -0.000000313 0.000000282 0.000004772 26 6 0.000000258 -0.000001187 -0.000001600 27 6 -0.000000194 0.000000996 -0.000000913 28 6 0.000000127 -0.000000582 -0.000001339 29 6 -0.000000388 0.000001642 -0.000000794 30 6 -0.000000199 0.000000865 -0.000001013 31 6 -0.000000072 0.000001582 -0.000000941 32 1 0.000000264 -0.000001167 -0.000001721 33 1 0.000000237 -0.000001278 0.000001268 34 1 0.000000376 -0.000002176 0.000000932 35 1 -0.000000285 0.000001787 -0.000002117 36 1 -0.000000205 0.000001376 -0.000002387 37 1 -0.000000016 0.000000627 -0.000003536 38 1 -0.000000342 0.000001371 0.000001642 39 1 -0.000000518 0.000002572 0.000000769 40 1 0.000000248 -0.000001232 -0.000000179 41 1 -0.000000638 0.000003129 0.000000883 42 1 0.000000429 -0.000002605 0.000003251 43 1 0.000000729 -0.000003344 -0.000001972 44 1 -0.000000371 0.000001040 0.000005473 45 1 0.000000516 -0.000002269 -0.000001978 46 1 -0.000000279 0.000001593 -0.000000693 47 1 0.000000309 -0.000001141 -0.000001660 48 1 -0.000000519 0.000002754 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000034 Search for a local minimum. Step number 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= 6.23D-11 DEPred=-1.37D-11 R=-4.54D+00 Trust test=-4.54D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.68942923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54707 0.45293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 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 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.688879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570919 2 9 0 -3.564819 -1.109978 1.739314 3 9 0 -6.999553 -1.094722 -1.432810 4 8 0 -0.861948 0.278060 -1.256854 5 7 0 -2.124831 2.034348 0.723231 6 7 0 1.547882 -1.024380 0.235681 7 7 0 -1.821421 2.733844 -0.390127 8 7 0 -3.503553 3.733394 0.726718 9 7 0 8.642970 0.946363 -1.673441 10 6 0 -1.552119 -0.212996 -0.137303 11 6 0 -0.886021 -1.565479 0.263593 12 6 0 -1.425655 0.802113 1.021568 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803086 -2.517111 -0.931032 15 6 0 0.477277 -1.386081 0.874177 16 6 0 -3.962272 -0.887625 0.467560 17 6 0 -3.505740 -0.250988 -1.770247 18 6 0 2.648434 -0.970090 1.060240 19 6 0 -5.297762 -1.109804 0.177564 20 6 0 -4.837588 -0.460825 -2.112653 21 6 0 -3.129636 2.640727 1.372356 22 6 0 2.400714 -1.306951 2.367875 23 6 0 -5.712832 -0.887139 -1.126572 24 6 0 3.943316 -0.567491 0.493733 25 6 0 -2.678047 3.740844 -0.344519 26 6 0 5.121885 -0.592233 1.253817 27 6 0 4.010136 -0.145509 -0.841775 28 6 0 6.330830 -0.203704 0.702310 29 6 0 5.214310 0.244666 -1.404728 30 6 0 6.383947 0.218554 -0.633786 31 6 0 7.629337 0.619729 -1.207263 32 1 0 -1.530004 -2.010456 1.028554 33 1 0 -0.367217 1.031180 1.170259 34 1 0 -1.840318 0.404092 1.947701 35 1 0 -0.145412 -2.104235 -1.697325 36 1 0 -1.793421 -2.677838 -1.364711 37 1 0 -0.405320 -3.484084 -0.612457 38 1 0 -1.056707 1.232901 -1.319142 39 1 0 -2.797721 0.074427 -2.524081 40 1 0 -5.986096 -1.444425 0.944390 41 1 0 -5.196004 -0.299725 -3.123036 42 1 0 -3.543976 2.261828 2.296358 43 1 0 3.083539 -1.339310 3.204853 44 1 0 -2.698147 4.503505 -1.110943 45 1 0 5.101925 -0.923710 2.286725 46 1 0 3.099315 -0.127549 -1.429617 47 1 0 7.236907 -0.227443 1.298219 48 1 0 5.255668 0.571080 -2.438487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064538 3.604549 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709045 3.119502 4.804408 7 N 5.922098 4.727465 6.523662 2.775370 1.349415 8 N 7.145112 4.948471 6.340054 4.780373 2.188069 9 N 9.346512 12.841556 15.776960 9.537486 11.084822 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091203 6.377396 2.814712 5.019898 15 C 1.747558 4.142854 7.830074 3.017313 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251818 9.965666 4.387435 5.650157 19 C 6.530190 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946308 3.793657 6.066201 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127951 5.860860 23 C 7.489516 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123665 5.183635 6.606409 25 C 7.063502 5.353429 6.575902 4.015152 2.087647 26 C 4.700494 8.715653 12.425769 6.547300 7.726276 27 C 4.971126 8.060531 11.066326 4.908044 6.696180 28 C 6.074675 9.991025 13.529662 7.470373 8.746857 29 C 6.288426 9.423012 12.287115 6.078148 7.848194 30 C 6.761767 10.313804 13.471496 7.272877 8.805560 31 C 8.186359 11.703988 14.730737 8.498300 10.043492 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269603 3.890121 7.435274 2.588982 2.072531 34 H 3.396704 2.304286 6.347598 3.352949 2.058642 35 H 4.379225 4.948877 6.933133 2.526415 5.187009 36 H 4.785421 3.902692 5.441939 3.101066 5.164690 37 H 3.825404 4.598873 7.061582 3.844149 5.932442 38 H 5.198056 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852156 40 H 6.933467 2.570280 2.607771 5.836894 5.201936 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850987 3.417574 6.092137 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171676 6.683347 44 H 7.998424 6.355020 7.067237 4.609480 3.128838 45 H 4.431603 8.686012 12.661357 7.040524 7.963706 46 H 4.900507 7.444325 10.145076 3.985721 6.049814 47 H 6.774614 10.846692 14.521966 8.507372 9.648235 48 H 7.112147 9.903584 12.408736 6.237575 8.161457 6 7 8 9 10 6 N 0.000000 7 N 5.086068 0.000000 8 N 6.956618 2.253000 0.000000 9 N 7.607158 10.693244 12.691191 0.000000 10 C 3.226061 2.969900 4.486493 10.375147 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577096 2.425098 3.605136 10.424063 1.545775 13 C 4.665946 3.410362 4.382625 11.816237 1.533407 14 C 3.019357 5.376069 7.007815 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650957 12.916638 2.574844 17 C 5.491902 3.694711 4.702142 12.207956 2.546485 18 C 1.376248 5.983502 7.751190 6.861506 4.433052 19 C 6.846424 5.213525 5.193970 14.212602 3.864356 20 C 6.826895 4.719138 5.237666 13.560919 3.841579 21 C 6.050142 2.196917 1.323096 12.277704 3.593239 22 C 2.313746 6.462277 7.934661 7.770162 4.805990 23 C 7.388677 5.366279 5.446552 14.482744 4.329510 24 C 2.452232 6.701658 8.602776 5.392137 5.542894 25 C 6.395504 1.322853 1.352428 11.736294 4.116249 26 C 3.741236 7.872410 9.663699 4.830544 6.827984 27 C 2.827723 6.519334 8.600092 4.831874 5.607095 28 C 4.875227 8.733945 10.593225 3.508965 7.927542 29 C 4.212376 7.531728 9.628884 3.510028 6.899303 30 C 5.068370 8.585692 10.581480 2.591095 7.963283 31 C 6.462915 9.718745 11.720769 1.162525 9.281022 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960806 2.729208 4.163567 9.448667 2.159093 34 H 4.056038 3.300537 3.916810 11.104327 2.193421 35 H 2.787444 5.284391 7.157584 9.302816 2.826532 36 H 4.057029 5.498809 6.957192 11.052077 2.764092 37 H 3.253380 6.381019 7.967711 10.130455 3.498705 38 H 3.781095 1.923716 4.052784 9.710375 1.932044 39 H 5.263832 3.546748 4.945092 11.505358 2.707553 40 H 7.578888 6.048421 5.746322 15.052524 4.727222 41 H 7.568759 5.297088 5.826752 13.970371 4.711690 42 H 6.400982 3.226019 2.151955 12.884542 4.001868 43 H 3.357589 7.319365 8.675440 7.741403 5.824767 44 H 7.099273 2.102362 2.149127 11.899185 4.950428 45 H 4.104648 8.275020 9.908405 5.631970 7.117396 46 H 2.446318 5.786342 7.946982 5.651977 4.828376 47 H 5.842011 9.678483 11.461777 3.490787 8.905499 48 H 4.841936 7.678445 9.835787 3.492843 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443017 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802046 2.440923 4.679930 6.166444 21 C 4.894419 2.531227 3.605672 6.109151 5.428922 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565993 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698390 8.332605 6.601818 4.727230 27 C 5.216369 5.823904 7.054960 5.366522 4.118810 28 C 7.357298 7.827940 9.436251 7.675442 5.974248 29 C 6.578294 7.091318 8.324560 6.637835 5.503837 30 C 7.539264 8.004412 9.437792 7.695821 6.303773 31 C 8.913465 9.327048 10.736867 9.001212 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170735 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084340 3.426256 5.615288 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612514 43 H 4.945662 5.448417 7.188405 5.796431 3.496690 44 H 6.481182 4.457258 5.009815 7.274110 6.979344 45 H 6.352985 6.869380 8.599112 6.911008 4.857617 46 H 4.562621 5.229525 6.210445 4.602970 3.710317 47 H 8.297153 8.727915 10.419693 8.651799 6.871306 48 H 7.041766 7.527645 8.575419 6.965475 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287123 6.820669 4.493860 4.968099 22 C 6.653918 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912110 7.791933 1.469603 9.262375 9.160180 25 C 4.871492 4.318854 7.248286 5.537532 5.044198 26 C 9.122904 9.148625 2.509623 10.487862 10.513871 27 C 8.113222 7.573742 2.480287 9.413069 8.944091 28 C 10.318469 10.142676 3.778293 11.675638 11.520576 29 C 9.433832 8.741770 3.759709 10.716430 10.101461 30 C 10.463309 9.965838 4.270439 11.784954 11.338934 31 C 11.808579 11.183248 5.698989 13.115597 12.546375 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620959 5.466217 5.743501 34 H 2.891718 4.126244 4.777538 4.168834 5.120369 35 H 4.553602 3.838183 4.086077 5.572326 4.988969 36 H 3.356485 2.997682 5.341055 4.137360 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016371 2.898825 4.923687 5.070989 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780479 7.093605 4.351201 5.340940 43 H 7.572334 8.327945 2.219235 8.914222 9.580806 44 H 5.757948 4.867453 7.953629 6.318820 5.497745 45 H 9.245016 9.539574 2.743361 10.613042 10.879462 46 H 7.351395 6.614985 2.666938 8.605740 7.973207 47 H 11.249331 11.172310 4.654271 12.615560 12.549181 48 H 9.774628 8.825226 4.627522 11.001999 10.151099 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816093 2.537485 9.796365 0.000000 25 C 2.088504 7.657097 5.589254 7.943983 0.000000 26 C 8.863052 3.026007 11.097042 1.402629 9.064722 27 C 7.977583 3.773730 9.755369 1.402182 7.751310 28 C 9.901524 4.408750 12.200889 2.424060 9.890155 29 C 9.114535 4.955438 10.989121 2.424701 8.696931 30 C 10.019970 5.215676 12.157198 2.801044 9.726764 31 C 11.246972 6.620589 13.427235 4.229613 10.804066 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816096 6.126254 4.646949 3.869983 34 H 2.644977 4.592447 5.110264 6.042220 4.134003 35 H 6.390869 4.862538 5.727413 4.886718 6.512241 36 H 6.128959 5.779472 4.315680 6.388859 6.559179 37 H 6.991044 4.636390 5.931115 5.351710 7.578699 38 H 3.677386 5.656740 5.119683 5.614994 3.141403 39 H 4.677423 7.270706 3.372761 7.413557 4.267017 40 H 5.003098 8.507867 2.161972 9.978243 6.284226 41 H 5.755404 9.427340 2.144303 9.832593 5.512392 42 H 1.081213 6.934021 5.131898 8.204514 3.148262 43 H 7.602782 1.080661 9.815388 2.947048 8.461790 44 H 3.134150 8.477144 6.176376 8.508761 1.081417 45 H 9.016645 2.729468 11.340675 2.164275 9.445077 46 H 7.369820 4.037324 8.850015 2.145964 7.037032 47 H 10.756260 5.069346 13.191306 3.407429 10.805194 48 H 9.440302 5.897362 11.142510 3.408302 8.796360 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724745 4.959244 6.826987 6.196984 7.035137 34 H 7.067278 6.504695 8.287827 7.812296 8.621893 35 H 6.224131 4.673023 7.163237 5.859143 7.011347 36 H 7.682962 6.353536 8.740559 7.592820 8.705899 37 H 6.511204 5.540299 7.606919 6.790546 7.733313 38 H 6.937308 5.272645 7.792676 6.348983 7.540686 39 H 8.799836 7.016084 9.685937 8.091635 9.375340 40 H 11.144919 10.237295 12.381626 11.568080 12.580704 41 H 11.211657 9.485828 12.145385 10.565206 11.855810 42 H 9.183121 8.526884 10.302021 9.719802 10.551036 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628684 8.166201 10.342539 8.990606 10.053502 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352651 3.259403 0.000000 34 H 9.983720 2.602147 1.779799 0.000000 35 H 8.252687 3.058808 4.254770 4.738209 0.000000 36 H 9.984342 2.498500 4.713485 4.524661 1.776397 37 H 9.041614 2.475764 4.854600 4.871503 1.774394 38 H 8.708378 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309879 4.524474 4.584989 3.530558 40 H 13.938090 4.492687 6.144220 4.648776 6.444191 41 H 13.000190 5.796711 6.597035 6.121140 5.549540 42 H 11.824330 4.890381 3.588090 2.544640 6.823654 43 H 6.630903 5.145045 4.654731 5.372546 5.919677 44 H 11.034034 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914356 7.076209 6.693342 46 H 4.596625 5.569429 4.485405 6.007404 3.808833 47 H 2.673788 8.950451 7.708646 9.122318 8.185002 48 H 2.674431 8.045499 6.697132 8.343833 6.072750 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979786 4.813902 0.000000 39 H 3.150828 4.694772 2.413518 0.000000 40 H 4.942851 6.142397 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345863 4.639836 43 H 6.815960 5.598575 6.650145 8.331179 9.347675 44 H 7.242556 8.325090 3.665314 4.650119 7.100203 45 H 7.997233 6.729823 7.455333 9.302931 11.181110 46 H 5.517885 4.921031 4.374420 6.001140 9.482340 47 H 9.728435 8.524085 8.818572 10.742200 13.283601 48 H 7.835695 7.198995 6.444922 8.069143 11.911481 41 42 43 44 45 41 H 0.000000 42 H 6.217763 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649129 9.214084 2.256006 10.091577 0.000000 46 H 8.468154 7.982815 4.790295 7.426896 4.295988 47 H 13.195832 11.109464 4.703400 11.264601 2.453586 48 H 10.510203 10.134650 6.341531 8.971595 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758331 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336083443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3120 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000618 -0.000002741 -0.000001898 2 9 0.000000399 -0.000002000 -0.000000354 3 9 -0.000000276 0.000001264 0.000000388 4 8 -0.000000265 0.000001303 0.000000574 5 7 0.000000072 -0.000000818 0.000002669 6 7 0.000000118 -0.000000211 -0.000001358 7 7 -0.000000200 0.000000274 0.000003490 8 7 -0.000000062 -0.000000871 0.000004847 9 7 -0.000000364 0.000002065 -0.000000726 10 6 -0.000000061 0.000000078 0.000000211 11 6 0.000000097 -0.000000342 -0.000001396 12 6 0.000000171 -0.000001122 0.000001258 13 6 -0.000000107 0.000000360 0.000000255 14 6 -0.000000115 0.000000936 -0.000002422 15 6 0.000000161 -0.000000959 -0.000001444 16 6 0.000000129 -0.000000644 -0.000000070 17 6 -0.000000327 0.000001744 0.000000608 18 6 0.000000318 -0.000001081 -0.000001447 19 6 0.000000103 -0.000000390 0.000000023 20 6 -0.000000444 0.000002068 0.000000610 21 6 0.000000294 -0.000001689 0.000003564 22 6 0.000000531 -0.000002447 -0.000001822 23 6 -0.000000188 0.000000981 0.000000390 24 6 0.000000128 -0.000000407 -0.000001341 25 6 -0.000000129 0.000000241 0.000004591 26 6 0.000000262 -0.000001189 -0.000001622 27 6 -0.000000166 0.000001009 -0.000000893 28 6 0.000000154 -0.000000566 -0.000001431 29 6 -0.000000319 0.000001654 -0.000000755 30 6 -0.000000134 0.000000875 -0.000001029 31 6 -0.000000301 0.000001516 -0.000000835 32 1 0.000000303 -0.000001164 -0.000001736 33 1 0.000000204 -0.000001290 0.000001273 34 1 0.000000407 -0.000002158 0.000000904 35 1 -0.000000280 0.000001784 -0.000002129 36 1 -0.000000184 0.000001376 -0.000002380 37 1 -0.000000008 0.000000618 -0.000003541 38 1 -0.000000312 0.000001355 0.000001606 39 1 -0.000000535 0.000002578 0.000000757 40 1 0.000000253 -0.000001234 -0.000000192 41 1 -0.000000650 0.000003135 0.000000855 42 1 0.000000402 -0.000002580 0.000003244 43 1 0.000000709 -0.000003334 -0.000002001 44 1 -0.000000395 0.000001094 0.000005458 45 1 0.000000522 -0.000002289 -0.000001976 46 1 -0.000000289 0.000001619 -0.000000699 47 1 0.000000289 -0.000001167 -0.000001672 48 1 -0.000000530 0.000002766 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000001490 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 0.000000015 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= -1.14D-11 DEPred=-5.69D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.37339410D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10965 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A58 2.10730 -0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00246 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39527 D8 3.10393 -0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 -0.00000 0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 -0.00000 0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10650 D14 -2.09126 -0.00000 0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03081 -0.00000 0.00000 -0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10404 D19 0.04491 -0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 -0.00000 0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 -0.00000 0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 -0.00000 -0.00000 -2.93882 D38 -0.89005 -0.00000 0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05438 D50 1.13061 -0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12604 0.00000 0.00000 -0.00000 -0.00000 1.12604 D55 -0.97612 0.00000 0.00000 -0.00000 -0.00000 -0.97612 D56 -3.06562 0.00000 0.00000 -0.00000 -0.00000 -3.06562 D57 -1.06837 -0.00000 0.00000 -0.00000 -0.00000 -1.06837 D58 3.11265 -0.00000 0.00000 -0.00000 -0.00000 3.11265 D59 1.02316 -0.00000 0.00000 -0.00000 -0.00000 1.02315 D60 -3.11750 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06352 0.00000 0.00000 -0.00000 -0.00000 1.06352 D62 -1.02598 0.00000 0.00000 -0.00000 -0.00000 -1.02598 D63 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92544 D64 -1.24354 -0.00000 0.00000 -0.00001 -0.00001 -1.24355 D65 -2.17936 0.00000 0.00000 -0.00001 -0.00001 -2.17936 D66 0.93484 -0.00000 0.00000 -0.00001 -0.00001 0.93483 D67 -0.11274 0.00000 0.00000 -0.00001 -0.00001 -0.11275 D68 3.00146 -0.00000 0.00000 -0.00001 -0.00001 3.00145 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 0.00000 0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D87 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05332 0.00000 0.00000 0.00002 0.00002 -3.05330 D90 0.08878 0.00000 0.00000 0.00002 0.00002 0.08880 D91 0.09217 0.00000 0.00000 0.00002 0.00002 0.09219 D92 -3.04891 0.00000 0.00000 0.00002 0.00002 -3.04890 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13705 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.067118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704272 2.570925 2 9 0 -3.564822 -1.109981 1.739312 3 9 0 -6.999549 -1.094732 -1.432819 4 8 0 -0.861947 0.278065 -1.256849 5 7 0 -2.124838 2.034349 0.723233 6 7 0 1.547884 -1.024378 0.235684 7 7 0 -1.821425 2.733847 -0.390124 8 7 0 -3.503564 3.733392 0.726715 9 7 0 8.642975 0.946347 -1.673448 10 6 0 -1.552120 -0.212993 -0.137299 11 6 0 -0.886019 -1.565475 0.263597 12 6 0 -1.425660 0.802116 1.021572 13 6 0 -3.028447 -0.454669 -0.474032 14 6 0 -0.803083 -2.517107 -0.931027 15 6 0 0.477278 -1.386074 0.874181 16 6 0 -3.962272 -0.887628 0.467558 17 6 0 -3.505737 -0.250988 -1.770247 18 6 0 2.648436 -0.970084 1.060241 19 6 0 -5.297761 -1.109810 0.177559 20 6 0 -4.837584 -0.460828 -2.112656 21 6 0 -3.129647 2.640726 1.372354 22 6 0 2.400715 -1.306937 2.367879 23 6 0 -5.712829 -0.887146 -1.126578 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678054 3.740845 -0.344518 26 6 0 5.121891 -0.592250 1.253811 27 6 0 4.010135 -0.145497 -0.841772 28 6 0 6.330836 -0.203724 0.702302 29 6 0 5.214310 0.244675 -1.404726 30 6 0 6.383950 0.218547 -0.633790 31 6 0 7.629340 0.619717 -1.207269 32 1 0 -1.530001 -2.010453 1.028559 33 1 0 -0.367223 1.031186 1.170265 34 1 0 -1.840325 0.404094 1.947704 35 1 0 -0.145411 -2.104230 -1.697321 36 1 0 -1.793418 -2.677838 -1.364704 37 1 0 -0.405314 -3.484079 -0.612452 38 1 0 -1.056707 1.232905 -1.319137 39 1 0 -2.797717 0.074429 -2.524080 40 1 0 -5.986096 -1.444434 0.944384 41 1 0 -5.195998 -0.299728 -3.123040 42 1 0 -3.543990 2.261825 2.296354 43 1 0 3.083540 -1.339290 3.204857 44 1 0 -2.698153 4.503506 -1.110942 45 1 0 5.101932 -0.923738 2.286715 46 1 0 3.099312 -0.127524 -1.429610 47 1 0 7.236916 -0.227477 1.298206 48 1 0 5.255666 0.571099 -2.438482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804415 7 N 5.922091 4.727467 6.523664 2.775370 1.349415 8 N 7.145107 4.948472 6.340054 4.780372 2.188069 9 N 9.346512 12.841562 15.776959 9.537488 11.084837 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091200 6.377392 2.814713 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650163 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127948 5.860860 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630067 11.123665 5.183635 6.606418 25 C 7.063495 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715660 12.425770 6.547303 7.726293 27 C 4.971126 8.060533 11.066324 4.908042 6.696182 28 C 6.074675 9.991032 13.529663 7.470376 8.746875 29 C 6.288425 9.423015 12.287112 6.078147 7.848199 30 C 6.761767 10.313809 13.471495 7.272879 8.805573 31 C 8.186358 11.703993 14.730736 8.498302 10.043506 32 H 2.768740 2.335918 6.067361 3.302529 4.099692 33 H 3.269596 3.890121 7.435275 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379229 4.948874 6.933127 2.526414 5.187008 36 H 4.785423 3.902687 5.441935 3.101069 5.164691 37 H 3.825409 4.598872 7.061581 3.844150 5.932442 38 H 5.198050 4.597158 6.383430 0.976490 2.440182 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933469 2.570280 2.607771 5.836894 5.201938 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417574 6.092134 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171671 6.683345 44 H 7.998417 6.355022 7.067240 4.609480 3.128838 45 H 4.431603 8.686021 12.661359 7.040528 7.963728 46 H 4.900507 7.444325 10.145072 3.985714 6.049807 47 H 6.774614 10.846701 14.521968 8.507376 9.648258 48 H 7.112147 9.903585 12.408732 6.237573 8.161457 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607158 10.693257 12.691210 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577103 2.425098 3.605136 10.424075 1.545775 13 C 4.665947 3.410363 4.382624 11.816240 1.533407 14 C 3.019354 5.376069 7.007814 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650958 12.916641 2.574844 17 C 5.491901 3.694711 4.702140 12.207956 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846424 5.213528 5.193970 14.212604 3.864356 20 C 6.826894 4.719139 5.237664 13.560918 3.841579 21 C 6.050149 2.196917 1.323096 12.277722 3.593238 22 C 2.313746 6.462274 7.934661 7.770162 4.805990 23 C 7.388677 5.366281 5.446551 14.482744 4.329510 24 C 2.452232 6.701664 8.602786 5.392137 5.542897 25 C 6.395509 1.322852 1.352428 11.736310 4.116249 26 C 3.741236 7.872425 9.663720 4.830544 6.827989 27 C 2.827724 6.519333 8.600093 4.831874 5.607095 28 C 4.875227 8.733961 10.593248 3.508965 7.927547 29 C 4.212376 7.531731 9.628890 3.510028 6.899304 30 C 5.068370 8.585703 10.581495 2.591095 7.963286 31 C 6.462915 9.718757 11.720786 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960814 2.729207 4.163567 9.448681 2.159093 34 H 4.056046 3.300537 3.916810 11.104339 2.193421 35 H 2.787443 5.284390 7.157582 9.302812 2.826531 36 H 4.057027 5.498811 6.957191 11.052074 2.764093 37 H 3.253374 6.381019 7.967711 10.130445 3.498705 38 H 3.781096 1.923716 4.052783 9.710380 1.932044 39 H 5.263831 3.546747 4.945088 11.505357 2.707553 40 H 7.578889 6.048423 5.746323 15.052527 4.727222 41 H 7.568757 5.297089 5.826749 13.970368 4.711690 42 H 6.400990 3.226019 2.151955 12.884561 4.001867 43 H 3.357589 7.319359 8.675438 7.741403 5.824766 44 H 7.099277 2.102362 2.149127 11.899201 4.950428 45 H 4.104646 8.275039 9.908432 5.631970 7.117402 46 H 2.446319 5.786331 7.946973 5.651977 4.828373 47 H 5.842011 9.678504 11.461806 3.490787 8.905506 48 H 4.841937 7.678442 9.835786 3.492842 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567537 3.637308 1.396233 3.625455 4.913841 18 C 3.671717 4.443023 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679928 6.166444 21 C 4.894419 2.531226 3.605670 6.109150 5.428923 22 C 3.911198 4.571848 6.186972 4.755167 2.436598 23 C 5.068610 5.084090 2.796205 5.176932 6.524522 24 C 4.936744 5.566001 7.039517 5.325342 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166253 6.698404 8.332609 6.601811 4.727230 27 C 5.216369 5.823907 7.054959 5.366523 4.118811 28 C 7.357298 7.827955 9.436255 7.675435 5.974247 29 C 6.578295 7.091323 8.324560 6.637834 5.503837 30 C 7.539263 8.004423 9.437794 7.695817 6.303773 31 C 8.913465 9.327059 10.736869 9.001208 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761543 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180702 3.539687 1.090966 2.741553 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615284 6.464019 41 H 5.625597 5.710282 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914099 6.384885 5.612517 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009816 7.274110 6.979343 45 H 6.352983 6.869397 8.599117 6.910998 4.857616 46 H 4.562622 5.229522 6.210441 4.602976 3.710318 47 H 8.297152 8.727933 10.419698 8.651790 6.871306 48 H 7.041767 7.527647 8.575417 6.965478 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820676 4.493859 4.968096 22 C 6.653920 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871494 4.318854 7.248290 5.537534 5.044198 26 C 9.122908 9.148626 2.509623 10.487866 10.513872 27 C 8.113222 7.573740 2.480287 9.413068 8.944088 28 C 10.318474 10.142677 3.778293 11.675642 11.520576 29 C 9.433833 8.741768 3.759709 10.716430 10.101458 30 C 10.463312 9.965837 4.270439 11.784956 11.338933 31 C 11.808582 11.183248 5.698989 13.115600 12.546374 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743500 34 H 2.891719 4.126244 4.777545 4.168835 5.120368 35 H 4.553598 3.838179 4.086077 5.572320 4.988963 36 H 3.356481 2.997683 5.341054 4.137354 3.839467 37 H 4.534306 4.626661 4.294585 5.495208 5.570967 38 H 4.016372 2.898825 4.923687 5.070991 4.218226 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780475 7.093614 4.351199 5.340936 43 H 7.572336 8.327943 2.219235 8.914224 9.580806 44 H 5.757950 4.867453 7.953632 6.318822 5.497746 45 H 9.245022 9.539576 2.743361 10.613048 10.879464 46 H 7.351393 6.614980 2.666938 8.605737 7.973202 47 H 11.249337 11.172312 4.654271 12.615565 12.549182 48 H 9.774627 8.825223 4.627522 11.001997 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036206 8.844041 0.000000 24 C 7.816104 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589255 7.943991 0.000000 26 C 8.863073 3.026008 11.097044 1.402629 9.064740 27 C 7.977586 3.773730 9.755367 1.402182 7.751309 28 C 9.901546 4.408750 12.200891 2.424060 9.890175 29 C 9.114541 4.955438 10.989120 2.424701 8.696934 30 C 10.019985 5.215676 12.157198 2.801044 9.726777 31 C 11.246989 6.620589 13.427235 4.229613 10.804081 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646960 3.869982 34 H 2.644977 4.592450 5.110264 6.042230 4.134003 35 H 6.390867 4.862539 5.727407 4.886716 6.512240 36 H 6.128957 5.779473 4.315677 6.388857 6.559181 37 H 6.991043 4.636391 5.931114 5.351703 7.578698 38 H 3.677385 5.656735 5.119684 5.614995 3.141403 39 H 4.677420 7.270704 3.372761 7.413556 4.267015 40 H 5.003098 8.507869 2.161972 9.978245 6.284228 41 H 5.755401 9.427339 2.144303 9.832591 5.512391 42 H 1.081213 6.934025 5.131895 8.204527 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461785 44 H 3.134150 8.477141 6.176378 8.508768 1.081417 45 H 9.016672 2.729469 11.340678 2.164275 9.445100 46 H 7.369813 4.037323 8.850011 2.145964 7.037021 47 H 10.756288 5.069346 13.191309 3.407429 10.805219 48 H 9.440303 5.897361 11.142507 3.408302 8.796357 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724762 4.959248 6.827004 6.196991 7.035150 34 H 7.067294 6.504699 8.287843 7.812303 8.621904 35 H 6.224126 4.673025 7.163232 5.859144 7.011344 36 H 7.682955 6.353538 8.740552 7.592821 8.705896 37 H 6.511191 5.540298 7.606906 6.790542 7.733304 38 H 6.937314 5.272643 7.792683 6.348982 7.540690 39 H 8.799836 7.016080 9.685938 8.091632 9.375339 40 H 11.144924 10.237295 12.381630 11.568080 12.580706 41 H 11.211656 9.485824 12.145384 10.565201 11.855807 42 H 9.183144 8.526889 10.302044 9.719810 10.551053 43 H 2.918823 4.319598 4.254083 5.319529 5.296676 44 H 9.628701 8.166200 10.342559 8.990608 10.053514 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259401 0.000000 34 H 9.983732 2.602146 1.779798 0.000000 35 H 8.252684 3.058808 4.254772 4.738210 0.000000 36 H 9.984339 2.498499 4.713487 4.524660 1.776397 37 H 9.041604 2.475765 4.854601 4.871503 1.774394 38 H 8.708383 4.031755 2.590984 3.460235 3.479937 39 H 10.524013 4.309881 4.524474 4.584989 3.530554 40 H 13.938093 4.492687 6.144220 4.648776 6.444186 41 H 13.000187 5.796713 6.597035 6.121139 5.549534 42 H 11.824348 4.890380 3.588091 2.544640 6.823652 43 H 6.630903 5.145046 4.654728 5.372548 5.919680 44 H 11.034048 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837137 5.914377 7.076228 6.693334 46 H 4.596625 5.569431 4.485401 6.007402 3.808841 47 H 2.673788 8.950450 7.708666 9.122337 8.184995 48 H 2.674431 8.045500 6.697136 8.343836 6.072754 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813902 0.000000 39 H 3.150832 4.694773 2.413518 0.000000 40 H 4.942845 6.142395 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768308 2.500100 4.298667 42 H 6.392818 7.164346 4.507441 5.345859 4.639835 43 H 6.815961 5.598577 6.650140 8.331177 9.347678 44 H 7.242558 8.325090 3.665314 4.650118 7.100206 45 H 7.997224 6.729805 7.455342 9.302932 11.181115 46 H 5.517891 4.921038 4.374411 6.001134 9.482338 47 H 9.728427 8.524068 8.818582 10.742201 13.283607 48 H 7.835699 7.198996 6.444919 8.069138 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775710 4.165363 9.283985 0.000000 45 H 11.649129 9.214113 2.256009 10.091600 0.000000 46 H 8.468148 7.982810 4.790294 7.426883 4.295988 47 H 13.195832 11.109494 4.703401 11.264626 2.453586 48 H 10.510197 10.134652 6.341530 8.971590 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334671299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 230. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000649 -0.000002781 -0.000001981 2 9 0.000000411 -0.000001993 -0.000000352 3 9 -0.000000281 0.000001267 0.000000399 4 8 -0.000000261 0.000001309 0.000000533 5 7 0.000000043 -0.000000749 0.000002610 6 7 0.000000241 -0.000000188 -0.000001472 7 7 -0.000000210 0.000000171 0.000003572 8 7 -0.000000182 -0.000000775 0.000004884 9 7 -0.000000383 0.000002071 -0.000000717 10 6 -0.000000087 0.000000069 0.000000258 11 6 0.000000041 -0.000000298 -0.000001394 12 6 0.000000121 -0.000001037 0.000001288 13 6 -0.000000160 0.000000346 0.000000174 14 6 -0.000000099 0.000000890 -0.000002459 15 6 0.000000062 -0.000000980 -0.000001269 16 6 0.000000085 -0.000000641 -0.000000137 17 6 -0.000000239 0.000001733 0.000000728 18 6 0.000000285 -0.000001074 -0.000001368 19 6 0.000000225 -0.000000384 0.000000131 20 6 -0.000000463 0.000002069 0.000000588 21 6 0.000000462 -0.000001845 0.000003576 22 6 0.000000542 -0.000002443 -0.000001827 23 6 -0.000000238 0.000000986 0.000000339 24 6 0.000000144 -0.000000406 -0.000001347 25 6 -0.000000073 0.000000226 0.000004564 26 6 0.000000224 -0.000001194 -0.000001617 27 6 -0.000000192 0.000000994 -0.000000906 28 6 0.000000139 -0.000000608 -0.000001237 29 6 -0.000000463 0.000001639 -0.000000826 30 6 -0.000000195 0.000000873 -0.000001019 31 6 -0.000000085 0.000001568 -0.000000929 32 1 0.000000324 -0.000001154 -0.000001742 33 1 0.000000183 -0.000001308 0.000001269 34 1 0.000000430 -0.000002148 0.000000864 35 1 -0.000000277 0.000001791 -0.000002122 36 1 -0.000000173 0.000001387 -0.000002374 37 1 -0.000000018 0.000000617 -0.000003529 38 1 -0.000000312 0.000001350 0.000001603 39 1 -0.000000534 0.000002570 0.000000752 40 1 0.000000226 -0.000001232 -0.000000208 41 1 -0.000000665 0.000003135 0.000000832 42 1 0.000000392 -0.000002538 0.000003239 43 1 0.000000705 -0.000003338 -0.000002021 44 1 -0.000000401 0.000001098 0.000005447 45 1 0.000000522 -0.000002259 -0.000001981 46 1 -0.000000268 0.000001590 -0.000000700 47 1 0.000000313 -0.000001129 -0.000001672 48 1 -0.000000508 0.000002755 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005447 RMS 0.000001491 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 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= 4.09D-11 DEPred=-1.07D-12 R=-3.84D+01 Trust test=-3.84D+01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.76317105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 -0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 -0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 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2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 -0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A71 2.07265 -0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.949933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704338 2.570900 2 9 0 -3.564811 -1.109973 1.739316 3 9 0 -6.999564 -1.094700 -1.432787 4 8 0 -0.861951 0.278052 -1.256868 5 7 0 -2.124813 2.034344 0.723230 6 7 0 1.547879 -1.024384 0.235674 7 7 0 -1.821412 2.733838 -0.390132 8 7 0 -3.503525 3.733399 0.726733 9 7 0 8.642963 0.946398 -1.673420 10 6 0 -1.552118 -0.213001 -0.137313 11 6 0 -0.886024 -1.565488 0.263578 12 6 0 -1.425641 0.802105 1.021560 13 6 0 -3.028450 -0.454667 -0.474034 14 6 0 -0.803092 -2.517117 -0.931049 15 6 0 0.477274 -1.386098 0.874164 16 6 0 -3.962271 -0.887618 0.467565 17 6 0 -3.505749 -0.250985 -1.770245 18 6 0 2.648430 -0.970104 1.060234 19 6 0 -5.297763 -1.109790 0.177577 20 6 0 -4.837600 -0.460815 -2.112643 21 6 0 -3.129606 2.640730 1.372367 22 6 0 2.400711 -1.306990 2.367864 23 6 0 -5.712841 -0.887123 -1.126557 24 6 0 3.943311 -0.567492 0.493734 25 6 0 -2.678032 3.740844 -0.344513 26 6 0 5.121869 -0.592176 1.253839 27 6 0 4.010142 -0.145558 -0.841789 28 6 0 6.330813 -0.203637 0.702336 29 6 0 5.214315 0.244626 -1.404737 30 6 0 6.383941 0.218572 -0.633776 31 6 0 7.629330 0.619755 -1.207247 32 1 0 -1.530009 -2.010465 1.028538 33 1 0 -0.367202 1.031166 1.170243 34 1 0 -1.840301 0.404084 1.947694 35 1 0 -0.145410 -2.104245 -1.697337 36 1 0 -1.793427 -2.677832 -1.364734 37 1 0 -0.405338 -3.484095 -0.612475 38 1 0 -1.056710 1.232893 -1.319156 39 1 0 -2.797732 0.074425 -2.524083 40 1 0 -5.986095 -1.444408 0.944407 41 1 0 -5.196022 -0.299713 -3.123025 42 1 0 -3.543937 2.261835 2.296375 43 1 0 3.083536 -1.339368 3.204840 44 1 0 -2.698136 4.503504 -1.110938 45 1 0 5.101900 -0.923609 2.286760 46 1 0 3.099330 -0.127641 -1.429645 47 1 0 7.236881 -0.227330 1.298261 48 1 0 5.255682 0.571002 -2.438508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433134 0.000000 3 F 8.742966 4.675468 0.000000 4 O 4.601786 4.267222 6.291716 0.000000 5 N 5.064553 3.604546 6.180819 2.932604 0.000000 6 N 2.560083 5.329902 8.709046 3.119503 4.804393 7 N 5.922118 4.727459 6.523656 2.775370 1.349415 8 N 7.145126 4.948468 6.340060 4.780377 2.188069 9 N 9.346513 12.841541 15.776966 9.537483 11.084789 10 C 3.853967 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389765 3.834667 12 C 3.662134 2.957578 6.378895 2.404914 1.447844 13 C 5.010137 2.369816 4.135045 2.417317 2.906059 14 C 3.915719 4.091209 6.377404 2.814710 5.019898 15 C 1.747557 4.142847 7.830073 3.017319 4.300355 16 C 5.223593 1.350839 3.588784 3.734225 3.461138 17 C 6.249767 3.613636 3.610052 2.744650 3.653372 18 C 2.535651 6.251806 9.965665 4.387440 5.650144 19 C 6.530184 2.332842 2.342995 4.864172 4.500103 20 C 7.395310 4.108404 2.353318 4.133287 4.650506 21 C 5.946319 3.793657 6.066210 4.199689 1.341154 22 C 1.711045 6.001778 10.141755 5.127962 5.860861 23 C 7.489511 3.588443 1.338851 4.990566 4.983034 24 C 3.976363 7.630050 11.123666 5.183637 6.606387 25 C 7.063520 5.353424 6.575900 4.015154 2.087647 26 C 4.700494 8.715630 12.425765 6.547293 7.726225 27 C 4.971127 8.060528 11.066335 4.908057 6.696187 28 C 6.074675 9.991003 13.529660 7.470365 8.746805 29 C 6.288427 9.423007 12.287125 6.078157 7.848193 30 C 6.761768 10.313789 13.471500 7.272876 8.805531 31 C 8.186359 11.703973 14.730742 8.498298 10.043461 32 H 2.768736 2.335917 6.067354 3.302528 4.099693 33 H 3.269625 3.890119 7.435274 2.588982 2.072531 34 H 3.396712 2.304285 6.347598 3.352949 2.058641 35 H 4.379214 4.948885 6.933152 2.526417 5.187013 36 H 4.785414 3.902705 5.441949 3.101054 5.164689 37 H 3.825391 4.598874 7.061582 3.844150 5.932442 38 H 5.198076 4.597156 6.383425 0.976490 2.440186 39 H 6.457652 4.490855 4.495907 2.322616 3.852161 40 H 6.933459 2.570281 2.607770 5.836894 5.201935 41 H 8.350780 5.192275 2.596473 4.754001 5.447368 42 H 5.850992 3.417578 6.092153 4.873805 2.130833 43 H 2.446576 6.811821 11.101187 6.171690 6.683354 44 H 7.998444 6.355014 7.067231 4.609481 3.128838 45 H 4.431604 8.685983 12.661348 7.040512 7.963636 46 H 4.900508 7.444331 10.145092 3.985748 6.049853 47 H 6.774614 10.846665 14.521960 8.507360 9.648168 48 H 7.112148 9.903584 12.408751 6.237590 8.161474 6 7 8 9 10 6 N 0.000000 7 N 5.086058 0.000000 8 N 6.956602 2.253001 0.000000 9 N 7.607158 10.693218 12.691149 0.000000 10 C 3.226056 2.969898 4.486495 10.375139 0.000000 11 C 2.493483 4.448201 5.928240 10.043064 1.560005 12 C 3.577080 2.425097 3.605136 10.424036 1.545775 13 C 4.665945 3.410358 4.382629 11.816234 1.533408 14 C 3.019364 5.376066 7.007819 10.088360 2.549511 15 C 1.297960 4.884288 6.486736 8.866183 2.552973 16 C 5.516722 4.293468 4.650959 12.916631 2.574844 17 C 5.491904 3.694708 4.702151 12.207961 2.546485 18 C 1.376248 5.983497 7.751175 6.861506 4.433050 19 C 6.846421 5.213519 5.193972 14.212598 3.864355 20 C 6.826898 4.719135 5.237675 13.560927 3.841580 21 C 6.050124 2.196917 1.323096 12.277661 3.593241 22 C 2.313746 6.462287 7.934660 7.770164 4.805994 23 C 7.388678 5.366274 5.446558 14.482747 4.329510 24 C 2.452232 6.701644 8.602751 5.392138 5.542890 25 C 6.395493 1.322853 1.352428 11.736262 4.116248 26 C 3.741239 7.872367 9.663636 4.830544 6.827970 27 C 2.827720 6.519351 8.600102 4.831874 5.607100 28 C 4.875229 8.733900 10.593160 3.508965 7.927528 29 C 4.212374 7.531737 9.628885 3.510028 6.899305 30 C 5.068370 8.585671 10.581444 2.591095 7.963275 31 C 6.462915 9.718721 11.720730 1.162525 9.281014 32 H 3.327819 4.960438 6.080939 10.933114 2.142562 33 H 2.960783 2.729210 4.163566 9.448633 2.159092 34 H 4.056019 3.300536 3.916810 11.104296 2.193421 35 H 2.787447 5.284393 7.157593 9.302822 2.826537 36 H 4.057033 5.498800 6.957194 11.052084 2.764088 37 H 3.253397 6.381018 7.967713 10.130480 3.498705 38 H 3.781095 1.923718 4.052788 9.710368 1.932044 39 H 5.263837 3.546748 4.945102 11.505367 2.707553 40 H 7.578884 6.048414 5.746323 15.052519 4.727223 41 H 7.568764 5.297086 5.826764 13.970384 4.711691 42 H 6.400961 3.226019 2.151955 12.884493 4.001873 43 H 3.357589 7.319381 8.675445 7.741406 5.824772 44 H 7.099264 2.102362 2.149127 11.899156 4.950426 45 H 4.104653 8.274957 9.908317 5.631970 7.117376 46 H 2.446312 5.786394 7.947030 5.651977 4.828393 47 H 5.842014 9.678422 11.461690 3.490787 8.905480 48 H 4.841933 7.678474 9.835812 3.492843 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068351 0.000000 15 C 1.504519 2.903626 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819921 4.485907 17 C 3.567536 3.637310 1.396232 3.625460 4.913843 18 C 3.671718 4.443004 5.903102 4.274514 2.218466 19 C 4.436045 4.400111 2.450217 4.838562 5.823455 20 C 4.741485 4.802047 2.440923 4.679935 6.166446 21 C 4.894420 2.531226 3.605679 6.109156 5.428917 22 C 3.911198 4.571847 6.186972 4.755164 2.436597 23 C 5.068611 5.084091 2.796205 5.176942 6.524521 24 C 4.936745 5.565973 7.039514 5.325353 3.581656 25 C 5.633669 3.474308 4.212111 6.559077 6.142203 26 C 6.166258 6.698348 8.332595 6.601841 4.727233 27 C 5.216367 5.823905 7.054967 5.366515 4.118809 28 C 7.357301 7.827899 9.436241 7.675463 5.974249 29 C 6.578292 7.091313 8.324565 6.637831 5.503836 30 C 7.539264 8.004387 9.437789 7.695830 6.303773 31 C 8.913466 9.327022 10.736864 9.001222 7.714118 32 H 1.094479 2.814514 2.631264 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146775 2.577589 34 H 2.761540 1.089994 2.830886 4.230411 3.119033 35 H 2.164246 4.180702 3.539703 1.090966 2.741549 36 H 2.170734 4.235519 2.694640 1.093011 3.440541 37 H 2.163234 4.699213 4.009652 1.093044 2.718583 38 H 3.219491 2.408452 2.729441 3.778561 3.744713 39 H 3.756994 3.870883 2.129759 3.637642 4.940332 40 H 5.146738 5.084340 3.426256 5.615297 6.464014 41 H 5.625597 5.710284 3.426300 5.386971 7.024530 42 H 5.083814 2.871087 3.914113 6.384894 5.612507 43 H 4.945661 5.448422 7.188406 5.796426 3.496689 44 H 6.481181 4.457257 5.009812 7.274109 6.979346 45 H 6.352992 6.869324 8.599097 6.911042 4.857622 46 H 4.562616 5.229551 6.210461 4.602944 3.710314 47 H 8.297158 8.727863 10.419680 8.651827 6.871309 48 H 7.041763 7.527653 8.575430 6.965462 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637728 6.811950 0.000000 19 C 1.384555 2.782601 7.996286 0.000000 20 C 2.757868 1.391076 8.146605 2.424464 0.000000 21 C 3.736475 4.287133 6.820649 4.493866 4.968110 22 C 6.653912 7.288714 1.372863 8.006419 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912104 7.791937 1.469604 9.262370 9.160185 25 C 4.871489 4.318857 7.248278 5.537528 5.044200 26 C 9.122889 9.148622 2.509624 10.487850 10.513871 27 C 8.113225 7.573755 2.480287 9.413073 8.944104 28 C 10.318455 10.142675 3.778294 11.675627 11.520577 29 C 9.433834 8.741782 3.759709 10.716433 10.101474 30 C 10.463302 9.965842 4.270440 11.784949 11.338941 31 C 11.808572 11.183253 5.698990 13.115593 12.546382 32 H 2.737037 3.851299 4.306125 3.966273 4.817530 33 H 4.135216 4.487857 3.620942 5.466216 5.743502 34 H 2.891718 4.126246 4.777519 4.168834 5.120370 35 H 4.553615 3.838199 4.086076 5.572341 4.988987 36 H 3.356496 2.997678 5.341058 4.137372 3.839469 37 H 4.534308 4.626660 4.294602 5.495209 5.570967 38 H 4.016369 2.898821 4.923694 5.070986 4.218221 39 H 3.351364 1.084183 6.602958 3.866715 2.148680 40 H 2.152501 3.865968 8.648319 1.083420 3.410579 41 H 3.841888 2.165504 8.915408 3.400080 1.084108 42 H 3.665870 4.780494 7.093580 4.351214 5.340957 43 H 7.572328 8.327949 2.219236 8.914214 9.580808 44 H 5.757943 4.867452 7.953624 6.318813 5.497743 45 H 9.244996 9.539567 2.743363 10.613025 10.879457 46 H 7.351407 6.615005 2.666937 8.605751 7.973227 47 H 11.249312 11.172304 4.654272 12.615545 12.549178 48 H 9.774635 8.825243 4.627522 11.002007 10.151117 21 22 23 24 25 21 C 0.000000 22 C 6.867308 0.000000 23 C 5.036216 8.844037 0.000000 24 C 7.816064 2.537486 9.796366 0.000000 25 C 2.088503 7.657103 5.589252 7.943966 0.000000 26 C 8.862989 3.026006 11.097036 1.402629 9.064670 27 C 7.977587 3.773733 9.755378 1.402182 7.751326 28 C 9.901459 4.408749 12.200885 2.424060 9.890101 29 C 9.114530 4.955441 10.989130 2.424702 8.696939 30 C 10.019932 5.215678 12.157200 2.801044 9.726737 31 C 11.246931 6.620591 13.427238 4.229613 10.804036 32 H 4.930573 4.211796 4.837604 5.685545 6.023352 33 H 3.203503 3.816098 6.126254 4.646923 3.869984 34 H 2.644976 4.592439 5.110264 6.042196 4.134002 35 H 6.390877 4.862531 5.727431 4.886721 6.512248 36 H 6.128964 5.779471 4.315689 6.388865 6.559175 37 H 6.991046 4.636390 5.931115 5.351730 7.578699 38 H 3.677391 5.656756 5.119679 5.614996 3.141405 39 H 4.677434 7.270713 3.372761 7.413565 4.267022 40 H 5.003102 8.507857 2.161972 9.978236 6.284221 41 H 5.755417 9.427343 2.144303 9.832601 5.512395 42 H 1.081213 6.934007 5.131914 8.204480 3.148261 43 H 7.602781 1.080661 9.815385 2.947049 8.461804 44 H 3.134150 8.477154 6.176371 8.508748 1.081417 45 H 9.016558 2.729465 11.340665 2.164276 9.445001 46 H 7.369858 4.037327 8.850030 2.145964 7.037087 47 H 10.756176 5.069345 13.191299 3.407429 10.805119 48 H 9.440318 5.897365 11.142524 3.408303 8.796392 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805129 6.137530 8.072394 7.516127 8.388235 33 H 5.724694 4.959243 6.826937 6.196975 7.035106 34 H 7.067233 6.504690 8.287782 7.812287 8.621864 35 H 6.224148 4.673011 7.163253 5.859135 7.011352 36 H 7.682981 6.353526 8.740577 7.592813 8.705905 37 H 6.511247 5.540296 7.606961 6.790548 7.733337 38 H 6.937292 5.272665 7.792660 6.348997 7.540682 39 H 8.799837 7.016100 9.685940 8.091650 9.375348 40 H 11.144906 10.237298 12.381613 11.568081 12.580697 41 H 11.211661 9.485844 12.145391 10.565223 11.855821 42 H 9.183052 8.526882 10.301951 9.719791 10.550993 43 H 2.918818 4.319604 4.254082 5.319535 5.296679 44 H 9.628634 8.166223 10.342488 8.990620 10.053479 45 H 1.084976 3.403692 2.130489 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408770 2.158495 48 H 3.873540 2.148102 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788273 0.000000 33 H 8.352618 3.259405 0.000000 34 H 9.983690 2.602148 1.779798 0.000000 35 H 8.252693 3.058808 4.254764 4.738209 0.000000 36 H 9.984349 2.498503 4.713480 4.524663 1.776397 37 H 9.041639 2.475761 4.854598 4.871501 1.774394 38 H 8.708373 4.031755 2.590989 3.460238 3.479940 39 H 10.524023 4.309873 4.524476 4.584991 3.530570 40 H 13.938084 4.492684 6.144220 4.648776 6.444207 41 H 13.000202 5.796705 6.597036 6.121142 5.549558 42 H 11.824283 4.890384 3.588086 2.544640 6.823663 43 H 6.630906 5.145042 4.654740 5.372542 5.919668 44 H 11.034008 6.955118 4.763840 5.186169 7.107927 45 H 4.580171 6.837148 5.914290 7.076149 6.693370 46 H 4.596625 5.569423 4.485432 6.007421 3.808800 47 H 2.673788 8.950457 7.708584 9.122263 8.185025 48 H 2.674431 8.045494 6.697138 8.343836 6.072732 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979774 4.813903 0.000000 39 H 3.150816 4.694770 2.413515 0.000000 40 H 4.942867 6.142398 6.049008 4.950044 0.000000 41 H 4.508291 6.276448 4.768304 2.500101 4.298667 42 H 6.392833 7.164350 4.507447 5.345877 4.639848 43 H 6.815956 5.598570 6.650166 8.331188 9.347663 44 H 7.242548 8.325090 3.665314 4.650122 7.100195 45 H 7.997264 6.729883 7.455308 9.302928 11.181091 46 H 5.517858 4.921001 4.374464 6.001164 9.482350 47 H 9.728461 8.524139 8.818548 10.742199 13.283584 48 H 7.835678 7.198983 6.444947 8.069163 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217781 0.000000 43 H 10.472527 7.597195 0.000000 44 H 5.775710 4.165362 9.284009 0.000000 45 H 11.649129 9.213991 2.255996 10.091505 0.000000 46 H 8.468176 7.982845 4.790301 7.426957 4.295989 47 H 13.195835 11.109375 4.703397 11.264528 2.453585 48 H 10.510225 10.134659 6.341538 8.971635 4.958394 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337382284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000002 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3029 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000567 -0.000002538 -0.000001577 2 9 0.000000421 -0.000002035 -0.000000179 3 9 -0.000000281 0.000001281 0.000000359 4 8 -0.000000382 0.000001295 0.000000692 5 7 0.000000116 -0.000000910 0.000002796 6 7 -0.000000354 -0.000000249 -0.000000968 7 7 -0.000000307 0.000000682 0.000003256 8 7 0.000000484 -0.000001098 0.000004765 9 7 -0.000000518 0.000001967 -0.000000637 10 6 0.000000070 0.000000102 0.000000117 11 6 0.000000314 -0.000000360 -0.000001472 12 6 0.000000338 -0.000001437 0.000001109 13 6 0.000000148 0.000000424 0.000000531 14 6 -0.000000157 0.000001159 -0.000002287 15 6 0.000000588 -0.000000944 -0.000002102 16 6 0.000000361 -0.000000606 -0.000000008 17 6 -0.000000612 0.000001794 0.000000216 18 6 0.000000453 -0.000000965 -0.000001650 19 6 -0.000000482 -0.000000418 -0.000000380 20 6 -0.000000322 0.000002066 0.000000627 21 6 -0.000000240 -0.000001389 0.000003603 22 6 0.000000448 -0.000002606 -0.000001886 23 6 -0.000000043 0.000000930 0.000000603 24 6 0.000000020 -0.000000459 -0.000001419 25 6 -0.000000247 0.000000277 0.000004444 26 6 0.000000237 -0.000001137 -0.000001735 27 6 -0.000000143 0.000000960 -0.000000630 28 6 0.000000165 -0.000000459 -0.000001864 29 6 -0.000000108 0.000001683 -0.000000651 30 6 -0.000000195 0.000000773 -0.000000823 31 6 -0.000000166 0.000001643 -0.000000949 32 1 0.000000189 -0.000001271 -0.000001689 33 1 0.000000269 -0.000001232 0.000001277 34 1 0.000000350 -0.000002198 0.000001006 35 1 -0.000000307 0.000001752 -0.000002112 36 1 -0.000000264 0.000001312 -0.000002442 37 1 0.000000046 0.000000588 -0.000003578 38 1 -0.000000289 0.000001255 0.000001762 39 1 -0.000000556 0.000002590 0.000000750 40 1 0.000000346 -0.000001224 -0.000000136 41 1 -0.000000588 0.000003130 0.000000957 42 1 0.000000398 -0.000002713 0.000003303 43 1 0.000000752 -0.000003347 -0.000001901 44 1 -0.000000406 0.000001060 0.000005525 45 1 0.000000509 -0.000002330 -0.000001887 46 1 -0.000000351 0.000001636 -0.000000725 47 1 0.000000254 -0.000001191 -0.000001678 48 1 -0.000000524 0.000002757 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005525 RMS 0.000001499 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 0.000000093 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= -9.28D-11 DEPred=-1.95D-11 R= 4.76D+00 Trust test= 4.76D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.80910741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40684 0.59316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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 0.000026 0.000004 NO Predicted change in Energy=-2.676558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570917 2 9 0 -3.564819 -1.109983 1.739311 3 9 0 -6.999553 -1.094721 -1.432813 4 8 0 -0.861948 0.278065 -1.256853 5 7 0 -2.124833 2.034347 0.723237 6 7 0 1.547883 -1.024379 0.235680 7 7 0 -1.821423 2.733846 -0.390120 8 7 0 -3.503556 3.733393 0.726727 9 7 0 8.642974 0.946355 -1.673443 10 6 0 -1.552119 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263590 12 6 0 -1.425656 0.802112 1.021571 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803085 -2.517107 -0.931037 15 6 0 0.477277 -1.386080 0.874174 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505741 -0.250984 -1.770247 18 6 0 2.648435 -0.970089 1.060239 19 6 0 -5.297761 -1.109806 0.177561 20 6 0 -4.837588 -0.460820 -2.112653 21 6 0 -3.129639 2.640724 1.372362 22 6 0 2.400714 -1.306951 2.367874 23 6 0 -5.712832 -0.887138 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678050 3.740846 -0.344509 26 6 0 5.121882 -0.592212 1.253823 27 6 0 4.010141 -0.145532 -0.841783 28 6 0 6.330827 -0.203685 0.702315 29 6 0 5.214315 0.244641 -1.404736 30 6 0 6.383949 0.218550 -0.633788 31 6 0 7.629339 0.619722 -1.207265 32 1 0 -1.530003 -2.010457 1.028550 33 1 0 -0.367219 1.031180 1.170262 34 1 0 -1.840320 0.404089 1.947702 35 1 0 -0.145411 -2.104229 -1.697329 36 1 0 -1.793420 -2.677834 -1.364716 37 1 0 -0.405318 -3.484081 -0.612464 38 1 0 -1.056708 1.232905 -1.319138 39 1 0 -2.797721 0.074434 -2.524080 40 1 0 -5.986095 -1.444430 0.944387 41 1 0 -5.196004 -0.299718 -3.123036 42 1 0 -3.543979 2.261823 2.296364 43 1 0 3.083538 -1.339312 3.204852 44 1 0 -2.698150 4.503509 -1.110932 45 1 0 5.101918 -0.923670 2.286737 46 1 0 3.099323 -0.127587 -1.429630 47 1 0 7.236901 -0.227408 1.298230 48 1 0 5.255677 0.571038 -2.438500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329911 8.709045 3.119503 4.804410 7 N 5.922095 4.727466 6.523662 2.775370 1.349415 8 N 7.145109 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841558 15.776962 9.537489 11.084830 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001788 10.141759 5.127951 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630063 11.123666 5.183636 6.606411 25 C 7.063499 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715650 12.425768 6.547297 7.726268 27 C 4.971126 8.060535 11.066329 4.908051 6.696197 28 C 6.074675 9.991023 13.529662 7.470371 8.746851 29 C 6.288426 9.423017 12.287117 6.078155 7.848210 30 C 6.761767 10.313805 13.471497 7.272879 8.805566 31 C 8.186359 11.703989 14.730739 8.498303 10.043499 32 H 2.768739 2.335918 6.067360 3.302529 4.099693 33 H 3.269601 3.890121 7.435274 2.588982 2.072530 34 H 3.396702 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933133 2.526414 5.187009 36 H 4.785421 3.902691 5.441939 3.101066 5.164690 37 H 3.825406 4.598873 7.061582 3.844149 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417575 6.092137 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171675 6.683346 44 H 7.998421 6.355021 7.067238 4.609480 3.128838 45 H 4.431604 8.686007 12.661355 7.040518 7.963688 46 H 4.900507 7.444332 10.145081 3.985734 6.049843 47 H 6.774614 10.846689 14.521965 8.507368 9.648224 48 H 7.112148 9.903590 12.408740 6.237585 8.161482 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693252 12.691200 0.000000 10 C 3.226062 2.969900 4.486493 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424069 1.545775 13 C 4.665947 3.410362 4.382625 11.816239 1.533407 14 C 3.019356 5.376069 7.007815 10.088347 2.549511 15 C 1.297960 4.884286 6.486738 8.866183 2.552972 16 C 5.516727 4.293473 4.650958 12.916640 2.574844 17 C 5.491902 3.694710 4.702142 12.207958 2.546485 18 C 1.376248 5.983503 7.751191 6.861506 4.433052 19 C 6.846424 5.213526 5.193970 14.212604 3.864356 20 C 6.826896 4.719138 5.237666 13.560921 3.841579 21 C 6.050144 2.196917 1.323096 12.277712 3.593238 22 C 2.313746 6.462276 7.934659 7.770163 4.805990 23 C 7.388678 5.366280 5.446552 14.482746 4.329510 24 C 2.452232 6.701660 8.602779 5.392138 5.542896 25 C 6.395506 1.322852 1.352428 11.736303 4.116249 26 C 3.741237 7.872401 9.663688 4.830544 6.827982 27 C 2.827722 6.519352 8.600111 4.831875 5.607101 28 C 4.875228 8.733939 10.593218 3.508965 7.927540 29 C 4.212375 7.531746 9.628904 3.510029 6.899309 30 C 5.068370 8.585698 10.581487 2.591095 7.963285 31 C 6.462915 9.718752 11.720777 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448673 2.159093 34 H 4.056040 3.300536 3.916810 11.104332 2.193421 35 H 2.787444 5.284391 7.157584 9.302813 2.826532 36 H 4.057029 5.498809 6.957192 11.052075 2.764092 37 H 3.253379 6.381019 7.967712 10.130450 3.498705 38 H 3.781096 1.923717 4.052784 9.710379 1.932044 39 H 5.263833 3.546747 4.945091 11.505361 2.707553 40 H 7.578888 6.048421 5.746323 15.052526 4.727222 41 H 7.568760 5.297088 5.826752 13.970373 4.711690 42 H 6.400984 3.226019 2.151955 12.884550 4.001868 43 H 3.357589 7.319363 8.675439 7.741405 5.824767 44 H 7.099275 2.102362 2.149127 11.899195 4.950428 45 H 4.104649 8.275001 9.908382 5.631970 7.117390 46 H 2.446316 5.786374 7.947015 5.651978 4.828388 47 H 5.842012 9.678470 11.461762 3.490787 8.905495 48 H 4.841935 7.678473 9.835818 3.492843 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823458 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428921 22 C 3.911198 4.571847 6.186971 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698383 8.332604 6.601823 4.727231 27 C 5.216368 5.823916 7.054965 5.366514 4.118810 28 C 7.357299 7.827936 9.436250 7.675445 5.974248 29 C 6.578293 7.091330 8.324565 6.637827 5.503836 30 C 7.539263 8.004416 9.437793 7.695819 6.303773 31 C 8.913465 9.327053 10.736869 9.001210 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756996 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615287 6.464017 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612514 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869366 8.599108 6.911018 4.857619 46 H 4.562619 5.229547 6.210453 4.602955 3.710316 47 H 8.297154 8.727907 10.419691 8.651805 6.871307 48 H 7.041764 7.527663 8.575426 6.965464 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820669 4.493860 4.968099 22 C 6.653917 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318854 7.248287 5.537533 5.044198 26 C 9.122902 9.148624 2.509623 10.487860 10.513871 27 C 8.113226 7.573747 2.480287 9.413072 8.944094 28 C 10.318468 10.142676 3.778293 11.675637 11.520576 29 C 9.433836 8.741774 3.759709 10.716434 10.101464 30 C 10.463310 9.965839 4.270439 11.784955 11.338936 31 C 11.808581 11.183250 5.698990 13.115599 12.546377 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466217 5.743500 34 H 2.891718 4.126244 4.777538 4.168834 5.120368 35 H 4.553602 3.838184 4.086077 5.572325 4.988969 36 H 3.356485 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665860 4.780479 7.093606 4.351202 5.340940 43 H 7.572333 8.327944 2.219235 8.914221 9.580806 44 H 5.757949 4.867453 7.953629 6.318821 5.497745 45 H 9.245012 9.539571 2.743362 10.613039 10.879460 46 H 7.351402 6.614992 2.666938 8.605745 7.973213 47 H 11.249328 11.172308 4.654271 12.615558 12.549179 48 H 9.774634 8.825233 4.627522 11.002004 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036207 8.844039 0.000000 24 C 7.816095 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589254 7.943986 0.000000 26 C 8.863043 3.026007 11.097041 1.402629 9.064712 27 C 7.977601 3.773731 9.755372 1.402182 7.751329 28 C 9.901517 4.408750 12.200888 2.424060 9.890148 29 C 9.114552 4.955439 10.989125 2.424701 8.696951 30 C 10.019976 5.215677 12.157199 2.801044 9.726771 31 C 11.246979 6.620590 13.427237 4.229613 10.804075 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816095 6.126253 4.646952 3.869982 34 H 2.644976 4.592446 5.110264 6.042222 4.134002 35 H 6.390869 4.862538 5.727413 4.886717 6.512241 36 H 6.128959 5.779472 4.315680 6.388859 6.559180 37 H 6.991044 4.636391 5.931115 5.351709 7.578699 38 H 3.677386 5.656739 5.119683 5.614996 3.141403 39 H 4.677422 7.270706 3.372761 7.413559 4.267016 40 H 5.003099 8.507866 2.161972 9.978243 6.284227 41 H 5.755404 9.427340 2.144303 9.832594 5.512391 42 H 1.081213 6.934019 5.131898 8.204516 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461788 44 H 3.134150 8.477142 6.176376 8.508764 1.081417 45 H 9.016625 2.729468 11.340673 2.164275 9.445055 46 H 7.369849 4.037325 8.850020 2.145964 7.037066 47 H 10.756246 5.069346 13.191305 3.407429 10.805179 48 H 9.440329 5.897363 11.142515 3.408302 8.796392 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724737 4.959259 6.826982 6.196998 7.035142 34 H 7.067272 6.504706 8.287823 7.812307 8.621897 35 H 6.224136 4.673014 7.163241 5.859135 7.011345 36 H 7.682966 6.353529 8.740562 7.592813 8.705897 37 H 6.511212 5.540286 7.606924 6.790533 7.733309 38 H 6.937303 5.272657 7.792673 6.348995 7.540689 39 H 8.799835 7.016088 9.685937 8.091640 9.375342 40 H 11.144918 10.237298 12.381625 11.568083 12.580705 41 H 11.211656 9.485831 12.145385 10.565209 11.855812 42 H 9.183112 8.526901 10.302015 9.719819 10.551042 43 H 2.918821 4.319601 4.254083 5.319532 5.296678 44 H 9.628673 8.166222 10.342532 8.990627 10.053509 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352657 3.259402 0.000000 34 H 9.983725 2.602147 1.779798 0.000000 35 H 8.252685 3.058808 4.254770 4.738210 0.000000 36 H 9.984340 2.498500 4.713485 4.524661 1.776397 37 H 9.041610 2.475764 4.854600 4.871503 1.774394 38 H 8.708383 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530558 40 H 13.938091 4.492687 6.144220 4.648776 6.444191 41 H 13.000192 5.796712 6.597035 6.121140 5.549540 42 H 11.824337 4.890381 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654730 5.372546 5.919678 44 H 11.034043 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914340 7.076196 6.693352 46 H 4.596625 5.569427 4.485431 6.007423 3.808816 47 H 2.673788 8.950453 7.708636 9.122310 8.185009 48 H 2.674431 8.045497 6.697153 8.343849 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942850 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598576 6.650145 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997242 6.729838 7.455322 9.302928 11.181107 46 H 5.517872 4.921008 4.374442 6.001147 9.482345 47 H 9.728441 8.524095 8.818565 10.742198 13.283599 48 H 7.835684 7.198977 6.444940 8.069149 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775710 4.165362 9.283989 0.000000 45 H 11.649127 9.214065 2.256003 10.091555 0.000000 46 H 8.468159 7.982842 4.790297 7.426931 4.295989 47 H 13.195831 11.109452 4.703399 11.264585 2.453585 48 H 10.510207 10.134675 6.341534 8.971629 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334858514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3028 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000589 -0.000002747 -0.000001904 2 9 0.000000389 -0.000001989 -0.000000406 3 9 -0.000000265 0.000001264 0.000000398 4 8 -0.000000251 0.000001281 0.000000560 5 7 0.000000067 -0.000000899 0.000002752 6 7 0.000000084 -0.000000200 -0.000001324 7 7 -0.000000134 0.000000327 0.000003317 8 7 0.000000073 -0.000000974 0.000004812 9 7 -0.000000343 0.000002080 -0.000000732 10 6 -0.000000017 0.000000068 0.000000152 11 6 0.000000134 -0.000000364 -0.000001382 12 6 0.000000178 -0.000001151 0.000001247 13 6 -0.000000098 0.000000387 0.000000248 14 6 -0.000000107 0.000000925 -0.000002432 15 6 0.000000246 -0.000000945 -0.000001457 16 6 0.000000108 -0.000000687 0.000000097 17 6 -0.000000382 0.000001747 0.000000524 18 6 0.000000230 -0.000001086 -0.000001499 19 6 0.000000122 -0.000000386 0.000000043 20 6 -0.000000436 0.000002065 0.000000628 21 6 0.000000155 -0.000001510 0.000003562 22 6 0.000000562 -0.000002457 -0.000001800 23 6 -0.000000193 0.000001000 0.000000308 24 6 0.000000155 -0.000000409 -0.000001316 25 6 -0.000000258 0.000000287 0.000004707 26 6 0.000000294 -0.000001184 -0.000001597 27 6 -0.000000162 0.000001017 -0.000000943 28 6 0.000000147 -0.000000543 -0.000001471 29 6 -0.000000247 0.000001650 -0.000000731 30 6 -0.000000075 0.000000903 -0.000001082 31 6 -0.000000439 0.000001465 -0.000000771 32 1 0.000000275 -0.000001161 -0.000001728 33 1 0.000000242 -0.000001282 0.000001271 34 1 0.000000383 -0.000002180 0.000000933 35 1 -0.000000282 0.000001790 -0.000002122 36 1 -0.000000197 0.000001378 -0.000002383 37 1 -0.000000015 0.000000631 -0.000003536 38 1 -0.000000330 0.000001367 0.000001629 39 1 -0.000000524 0.000002576 0.000000763 40 1 0.000000244 -0.000001234 -0.000000190 41 1 -0.000000642 0.000003131 0.000000873 42 1 0.000000420 -0.000002592 0.000003237 43 1 0.000000716 -0.000003336 -0.000001990 44 1 -0.000000376 0.000001057 0.000005468 45 1 0.000000512 -0.000002278 -0.000001983 46 1 -0.000000296 0.000001605 -0.000000693 47 1 0.000000278 -0.000001159 -0.000001668 48 1 -0.000000539 0.000002751 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005468 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000017 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.50D-11 DEPred=-2.68D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.96832228D-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: 0.84190 0.15810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 -0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 0.00000 -0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 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1.92724 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21196 0.00000 -0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 -0.00000 0.00000 -0.00000 1.92219 A58 2.10730 0.00000 -0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 -0.00000 0.00000 -0.00000 2.06909 A61 2.08514 -0.00000 0.00000 -0.00000 0.00000 2.08514 A62 2.12896 0.00000 -0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 -0.00000 0.00000 -0.00000 2.08471 A65 2.07305 -0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 -0.00000 0.00000 2.00246 A67 2.12287 -0.00000 -0.00000 0.00000 -0.00000 2.12287 A68 2.15785 0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 -0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 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0.00000 0.00214 D80 -3.13938 0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 -0.00000 0.00000 -0.00799 D85 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 -0.00000 -0.00000 -0.00000 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D89 -3.05334 -0.00000 -0.00001 -0.00000 -0.00001 -3.05335 D90 0.08876 -0.00000 -0.00001 -0.00000 -0.00001 0.08875 D91 0.09215 -0.00000 -0.00001 -0.00000 -0.00001 0.09214 D92 -3.04893 -0.00000 -0.00001 -0.00000 -0.00001 -3.04894 D93 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D118 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-9.724978D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.704292 2.570915 2 9 0 -3.564818 -1.109984 1.739311 3 9 0 -6.999554 -1.094720 -1.432811 4 8 0 -0.861949 0.278065 -1.256854 5 7 0 -2.124832 2.034346 0.723237 6 7 0 1.547883 -1.024380 0.235679 7 7 0 -1.821423 2.733846 -0.390119 8 7 0 -3.503553 3.733393 0.726731 9 7 0 8.642974 0.946356 -1.673441 10 6 0 -1.552119 -0.212994 -0.137303 11 6 0 -0.886020 -1.565479 0.263588 12 6 0 -1.425655 0.802111 1.021571 13 6 0 -3.028448 -0.454667 -0.474033 14 6 0 -0.803085 -2.517107 -0.931040 15 6 0 0.477277 -1.386081 0.874173 16 6 0 -3.962272 -0.887627 0.467559 17 6 0 -3.505742 -0.250983 -1.770247 18 6 0 2.648434 -0.970090 1.060238 19 6 0 -5.297761 -1.109805 0.177562 20 6 0 -4.837589 -0.460819 -2.112653 21 6 0 -3.129636 2.640724 1.372365 22 6 0 2.400713 -1.306953 2.367873 23 6 0 -5.712833 -0.887137 -1.126573 24 6 0 3.943317 -0.567492 0.493732 25 6 0 -2.678049 3.740846 -0.344507 26 6 0 5.121880 -0.592204 1.253826 27 6 0 4.010143 -0.145540 -0.841786 28 6 0 6.330825 -0.203676 0.702319 29 6 0 5.214317 0.244633 -1.404738 30 6 0 6.383949 0.218550 -0.633787 31 6 0 7.629339 0.619723 -1.207264 32 1 0 -1.530003 -2.010458 1.028548 33 1 0 -0.367218 1.031178 1.170261 34 1 0 -1.840319 0.404087 1.947702 35 1 0 -0.145410 -2.104229 -1.697331 36 1 0 -1.793420 -2.677832 -1.364719 37 1 0 -0.405319 -3.484081 -0.612468 38 1 0 -1.056709 1.232906 -1.319139 39 1 0 -2.797723 0.074435 -2.524080 40 1 0 -5.986095 -1.444430 0.944388 41 1 0 -5.196006 -0.299716 -3.123035 42 1 0 -3.543975 2.261823 2.296367 43 1 0 3.083538 -1.339316 3.204850 44 1 0 -2.698150 4.503509 -1.110929 45 1 0 5.101915 -0.923653 2.286742 46 1 0 3.099327 -0.127602 -1.429635 47 1 0 7.236898 -0.227392 1.298235 48 1 0 5.255681 0.571023 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433138 0.000000 3 F 8.742971 4.675468 0.000000 4 O 4.601772 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932603 0.000000 6 N 2.560083 5.329911 8.709046 3.119504 4.804409 7 N 5.922096 4.727465 6.523661 2.775370 1.349415 8 N 7.145109 4.948472 6.340056 4.780374 2.188069 9 N 9.346512 12.841557 15.776963 9.537489 11.084829 10 C 3.853958 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662118 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377396 2.814712 5.019898 15 C 1.747558 4.142853 7.830074 3.017314 4.300358 16 C 5.223595 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653369 18 C 2.535651 6.251817 9.965666 4.387436 5.650157 19 C 6.530188 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650503 21 C 5.946305 3.793659 6.066203 4.199685 1.341154 22 C 1.711045 6.001787 10.141758 5.127951 5.860859 23 C 7.489514 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630062 11.123666 5.183637 6.606410 25 C 7.063500 5.353430 6.575903 4.015153 2.087647 26 C 4.700494 8.715648 12.425768 6.547297 7.726262 27 C 4.971127 8.060536 11.066330 4.908054 6.696201 28 C 6.074675 9.991021 13.529661 7.470370 8.746846 29 C 6.288426 9.423017 12.287119 6.078157 7.848214 30 C 6.761768 10.313804 13.471498 7.272880 8.805565 31 C 8.186359 11.703989 14.730740 8.498303 10.043498 32 H 2.768739 2.335917 6.067359 3.302529 4.099693 33 H 3.269601 3.890121 7.435274 2.588982 2.072531 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948877 6.933135 2.526415 5.187009 36 H 4.785421 3.902692 5.441940 3.101065 5.164690 37 H 3.825406 4.598873 7.061582 3.844149 5.932442 38 H 5.198055 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933465 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447364 42 H 5.850983 3.417576 6.092140 4.873801 2.130833 43 H 2.446576 6.811830 11.101192 6.171676 6.683346 44 H 7.998422 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686004 12.661354 7.040516 7.963679 46 H 4.900508 7.444335 10.145083 3.985740 6.049852 47 H 6.774614 10.846686 14.521964 8.507367 9.648216 48 H 7.112148 9.903592 12.408742 6.237589 8.161489 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956619 2.253000 0.000000 9 N 7.607158 10.693252 12.691199 0.000000 10 C 3.226062 2.969900 4.486493 10.375150 0.000000 11 C 2.493482 4.448202 5.928240 10.043063 1.560005 12 C 3.577097 2.425098 3.605136 10.424067 1.545775 13 C 4.665947 3.410362 4.382626 11.816240 1.533407 14 C 3.019357 5.376068 7.007816 10.088347 2.549511 15 C 1.297960 4.884287 6.486738 8.866183 2.552972 16 C 5.516726 4.293473 4.650959 12.916640 2.574844 17 C 5.491903 3.694710 4.702143 12.207959 2.546485 18 C 1.376248 5.983503 7.751189 6.861506 4.433052 19 C 6.846424 5.213525 5.193972 14.212604 3.864356 20 C 6.826896 4.719138 5.237668 13.560922 3.841579 21 C 6.050143 2.196917 1.323096 12.277710 3.593239 22 C 2.313746 6.462276 7.934658 7.770163 4.805990 23 C 7.388678 5.366279 5.446554 14.482746 4.329510 24 C 2.452232 6.701660 8.602777 5.392138 5.542896 25 C 6.395506 1.322853 1.352428 11.736303 4.116249 26 C 3.741238 7.872397 9.663681 4.830544 6.827980 27 C 2.827722 6.519358 8.600116 4.831874 5.607103 28 C 4.875228 8.733935 10.593211 3.508965 7.927539 29 C 4.212375 7.531751 9.628909 3.510028 6.899310 30 C 5.068370 8.585698 10.581485 2.591095 7.963285 31 C 6.462915 9.718753 11.720775 1.162525 9.281025 32 H 3.327818 4.960440 6.080940 10.933112 2.142563 33 H 2.960806 2.729208 4.163566 9.448671 2.159093 34 H 4.056039 3.300537 3.916810 11.104330 2.193421 35 H 2.787444 5.284391 7.157585 9.302813 2.826532 36 H 4.057029 5.498808 6.957193 11.052075 2.764092 37 H 3.253380 6.381019 7.967712 10.130451 3.498705 38 H 3.781097 1.923716 4.052785 9.710380 1.932044 39 H 5.263834 3.546747 4.945093 11.505362 2.707553 40 H 7.578888 6.048420 5.746324 15.052526 4.727222 41 H 7.568760 5.297087 5.826754 13.970375 4.711690 42 H 6.400983 3.226019 2.151955 12.884547 4.001869 43 H 3.357589 7.319364 8.675438 7.741405 5.824767 44 H 7.099275 2.102362 2.149127 11.899195 4.950428 45 H 4.104650 8.274993 9.908371 5.631970 7.117388 46 H 2.446315 5.786385 7.947026 5.651977 4.828391 47 H 5.842013 9.678464 11.461751 3.490787 8.905493 48 H 4.841935 7.678482 9.835827 3.492843 7.228856 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819914 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913842 18 C 3.671718 4.443017 5.903104 4.274510 2.218466 19 C 4.436045 4.400112 2.450218 4.838555 5.823458 20 C 4.741486 4.802045 2.440923 4.679931 6.166444 21 C 4.894420 2.531226 3.605673 6.109152 5.428921 22 C 3.911198 4.571846 6.186971 4.755167 2.436597 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565994 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166256 6.698379 8.332602 6.601826 4.727231 27 C 5.216367 5.823919 7.054967 5.366512 4.118810 28 C 7.357299 7.827932 9.436249 7.675448 5.974248 29 C 6.578293 7.091332 8.324567 6.637825 5.503836 30 C 7.539263 8.004415 9.437794 7.695819 6.303773 31 C 8.913465 9.327052 10.736869 9.001210 7.714118 32 H 1.094479 2.814513 2.631268 2.150601 2.107807 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830885 4.230411 3.119041 35 H 2.164246 4.180702 3.539691 1.090966 2.741552 36 H 2.170734 4.235521 2.694639 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778563 3.744706 39 H 3.756995 3.870881 2.129759 3.637643 4.940329 40 H 5.146737 5.084340 3.426256 5.615288 6.464017 41 H 5.625597 5.710282 3.426299 5.386968 7.024528 42 H 5.083813 2.871087 3.914103 6.384888 5.612514 43 H 4.945661 5.448416 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352989 6.869359 8.599106 6.911023 4.857620 46 H 4.562618 5.229554 6.210456 4.602950 3.710316 47 H 8.297155 8.727901 10.419689 8.651809 6.871307 48 H 7.041764 7.527667 8.575429 6.965460 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637733 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146603 2.424464 0.000000 21 C 3.736472 4.287124 6.820668 4.493862 4.968101 22 C 6.653916 7.288711 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160181 25 C 4.871493 4.318855 7.248287 5.537533 5.044199 26 C 9.122900 9.148623 2.509623 10.487859 10.513870 27 C 8.113228 7.573749 2.480287 9.413073 8.944096 28 C 10.318466 10.142675 3.778293 11.675636 11.520576 29 C 9.433838 8.741777 3.759709 10.716435 10.101467 30 C 10.463310 9.965840 4.270439 11.784955 11.338937 31 C 11.808581 11.183251 5.698990 13.115599 12.546378 32 H 2.737040 3.851305 4.306125 3.966277 4.817535 33 H 4.135217 4.487856 3.620958 5.466216 5.743501 34 H 2.891718 4.126244 4.777537 4.168834 5.120368 35 H 4.553603 3.838185 4.086077 5.572327 4.988970 36 H 3.356485 2.997682 5.341055 4.137360 3.839468 37 H 4.534307 4.626661 4.294590 5.495209 5.570968 38 H 4.016371 2.898824 4.923689 5.070989 4.218225 39 H 3.351364 1.084183 6.602953 3.866716 2.148680 40 H 2.152500 3.865968 8.648325 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665862 4.780481 7.093603 4.351204 5.340943 43 H 7.572332 8.327944 2.219235 8.914220 9.580806 44 H 5.757949 4.867453 7.953629 6.318820 5.497745 45 H 9.245010 9.539570 2.743362 10.613037 10.879459 46 H 7.351405 6.614995 2.666938 8.605748 7.973216 47 H 11.249326 11.172307 4.654271 12.615556 12.549179 48 H 9.774636 8.825236 4.627522 11.002006 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036209 8.844039 0.000000 24 C 7.816093 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589255 7.943986 0.000000 26 C 8.863036 3.026007 11.097040 1.402629 9.064706 27 C 7.977605 3.773731 9.755374 1.402182 7.751335 28 C 9.901511 4.408750 12.200888 2.424060 9.890143 29 C 9.114556 4.955440 10.989126 2.424701 8.696957 30 C 10.019974 5.215677 12.157200 2.801044 9.726770 31 C 11.246977 6.620590 13.427237 4.229613 10.804074 32 H 4.930572 4.211798 4.837609 5.685544 6.023354 33 H 3.203504 3.816094 6.126253 4.646950 3.869983 34 H 2.644976 4.592445 5.110263 6.042221 4.134002 35 H 6.390870 4.862538 5.727414 4.886717 6.512242 36 H 6.128960 5.779473 4.315681 6.388859 6.559180 37 H 6.991045 4.636392 5.931115 5.351710 7.578699 38 H 3.677387 5.656740 5.119683 5.614997 3.141404 39 H 4.677424 7.270706 3.372761 7.413560 4.267017 40 H 5.003100 8.507865 2.161972 9.978243 6.284227 41 H 5.755406 9.427340 2.144303 9.832595 5.512392 42 H 1.081213 6.934017 5.131901 8.204514 3.148262 43 H 7.602779 1.080661 9.815387 2.947049 8.461789 44 H 3.134150 8.477142 6.176376 8.508764 1.081417 45 H 9.016613 2.729467 11.340671 2.164276 9.445045 46 H 7.369858 4.037325 8.850022 2.145964 7.037078 47 H 10.756237 5.069345 13.191304 3.407429 10.805170 48 H 9.440336 5.897364 11.142517 3.408302 8.796402 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805127 6.137530 8.072392 7.516128 8.388234 33 H 5.724732 4.959263 6.826977 6.197000 7.035141 34 H 7.067268 6.504708 8.287819 7.812309 8.621896 35 H 6.224139 4.673012 7.163243 5.859133 7.011345 36 H 7.682969 6.353527 8.740564 7.592811 8.705897 37 H 6.511216 5.540283 7.606928 6.790531 7.733310 38 H 6.937301 5.272662 7.792671 6.348999 7.540691 39 H 8.799835 7.016091 9.685937 8.091642 9.375343 40 H 11.144916 10.237299 12.381623 11.568084 12.580705 41 H 11.211657 9.485834 12.145386 10.565211 11.855813 42 H 9.183104 8.526904 10.302007 9.719821 10.551039 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628667 8.166229 10.342527 8.990634 10.053510 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352655 3.259403 0.000000 34 H 9.983723 2.602147 1.779799 0.000000 35 H 8.252685 3.058808 4.254770 4.738209 0.000000 36 H 9.984340 2.498500 4.713485 4.524661 1.776397 37 H 9.041610 2.475764 4.854600 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479937 39 H 10.524018 4.309879 4.524474 4.584989 3.530559 40 H 13.938091 4.492686 6.144220 4.648776 6.444192 41 H 13.000193 5.796711 6.597035 6.121140 5.549542 42 H 11.824334 4.890382 3.588089 2.544640 6.823655 43 H 6.630905 5.145044 4.654730 5.372545 5.919678 44 H 11.034043 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837144 5.914331 7.076189 6.693357 46 H 4.596625 5.569426 4.485439 6.007428 3.808810 47 H 2.673788 8.950453 7.708629 9.122304 8.185012 48 H 2.674431 8.045496 6.697158 8.343853 6.072734 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979785 4.813902 0.000000 39 H 3.150828 4.694773 2.413517 0.000000 40 H 4.942852 6.142397 6.049010 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392823 7.164348 4.507443 5.345864 4.639839 43 H 6.815960 5.598576 6.650146 8.331180 9.347672 44 H 7.242556 8.325090 3.665314 4.650119 7.100204 45 H 7.997247 6.729846 7.455319 9.302928 11.181104 46 H 5.517867 4.921001 4.374451 6.001151 9.482347 47 H 9.728444 8.524101 8.818562 10.742198 13.283597 48 H 7.835681 7.198972 6.444947 8.069153 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217765 0.000000 43 H 10.472523 7.597201 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649127 9.214052 2.256002 10.091545 0.000000 46 H 8.468162 7.982850 4.790298 7.426944 4.295989 47 H 13.195831 11.109441 4.703399 11.264577 2.453585 48 H 10.510210 10.134681 6.341534 8.971640 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334602546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2315 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 2 cycles NFock= 2 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 0.000000658 -0.000002713 -0.000001902 2 9 0.000000370 -0.000001977 -0.000000457 3 9 -0.000000329 0.000001257 0.000000376 4 8 -0.000000263 0.000001292 0.000000564 5 7 0.000000005 -0.000000819 0.000002756 6 7 0.000000177 -0.000000206 -0.000001407 7 7 -0.000000158 0.000000274 0.000003467 8 7 -0.000000013 -0.000000933 0.000004860 9 7 -0.000000406 0.000002046 -0.000000707 10 6 -0.000000088 0.000000086 0.000000190 11 6 0.000000103 -0.000000353 -0.000001428 12 6 0.000000157 -0.000001093 0.000001264 13 6 -0.000000165 0.000000343 0.000000271 14 6 -0.000000118 0.000000930 -0.000002429 15 6 0.000000123 -0.000000977 -0.000001389 16 6 0.000000187 -0.000000663 0.000000036 17 6 -0.000000303 0.000001748 0.000000624 18 6 0.000000337 -0.000001074 -0.000001351 19 6 0.000000147 -0.000000385 0.000000046 20 6 -0.000000427 0.000002077 0.000000577 21 6 0.000000298 -0.000001683 0.000003530 22 6 0.000000533 -0.000002453 -0.000001874 23 6 -0.000000174 0.000000976 0.000000403 24 6 0.000000159 -0.000000416 -0.000001310 25 6 -0.000000177 0.000000288 0.000004583 26 6 0.000000166 -0.000001217 -0.000001633 27 6 -0.000000212 0.000000996 -0.000000825 28 6 0.000000103 -0.000000644 -0.000001245 29 6 -0.000000470 0.000001673 -0.000000849 30 6 -0.000000187 0.000000862 -0.000001013 31 6 -0.000000005 0.000001615 -0.000000968 32 1 0.000000291 -0.000001164 -0.000001727 33 1 0.000000225 -0.000001291 0.000001271 34 1 0.000000410 -0.000002165 0.000000894 35 1 -0.000000277 0.000001790 -0.000002128 36 1 -0.000000189 0.000001377 -0.000002380 37 1 -0.000000005 0.000000617 -0.000003536 38 1 -0.000000311 0.000001357 0.000001621 39 1 -0.000000532 0.000002579 0.000000751 40 1 0.000000241 -0.000001235 -0.000000198 41 1 -0.000000654 0.000003135 0.000000850 42 1 0.000000411 -0.000002580 0.000003224 43 1 0.000000680 -0.000003332 -0.000002032 44 1 -0.000000389 0.000001092 0.000005450 45 1 0.000000533 -0.000002286 -0.000002013 46 1 -0.000000287 0.000001630 -0.000000703 47 1 0.000000337 -0.000001169 -0.000001674 48 1 -0.000000512 0.000002787 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005450 RMS 0.000001491 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 0.000000040 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 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.93631919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 0.00000 0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 -0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 -0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 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2.25369 -0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 -0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 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-0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.144403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704259 2.570929 2 9 0 -3.564822 -1.109983 1.739312 3 9 0 -6.999547 -1.094739 -1.432821 4 8 0 -0.861948 0.278067 -1.256848 5 7 0 -2.124842 2.034351 0.723232 6 7 0 1.547885 -1.024376 0.235684 7 7 0 -1.821428 2.733849 -0.390124 8 7 0 -3.503571 3.733392 0.726711 9 7 0 8.642979 0.946336 -1.673451 10 6 0 -1.552121 -0.212991 -0.137298 11 6 0 -0.886018 -1.565473 0.263598 12 6 0 -1.425663 0.802119 1.021573 13 6 0 -3.028447 -0.454670 -0.474032 14 6 0 -0.803080 -2.517104 -0.931026 15 6 0 0.477279 -1.386069 0.874182 16 6 0 -3.962272 -0.887631 0.467558 17 6 0 -3.505737 -0.250989 -1.770247 18 6 0 2.648437 -0.970080 1.060243 19 6 0 -5.297760 -1.109815 0.177558 20 6 0 -4.837583 -0.460831 -2.112656 21 6 0 -3.129655 2.640726 1.372351 22 6 0 2.400715 -1.306927 2.367882 23 6 0 -5.712828 -0.887151 -1.126578 24 6 0 3.943320 -0.567490 0.493732 25 6 0 -2.678059 3.740846 -0.344520 26 6 0 5.121895 -0.592263 1.253807 27 6 0 4.010135 -0.145486 -0.841768 28 6 0 6.330840 -0.203740 0.702297 29 6 0 5.214310 0.244683 -1.404724 30 6 0 6.383953 0.218541 -0.633792 31 6 0 7.629344 0.619709 -1.207272 32 1 0 -1.530000 -2.010451 1.028560 33 1 0 -0.367227 1.031190 1.170267 34 1 0 -1.840328 0.404097 1.947704 35 1 0 -0.145411 -2.104225 -1.697321 36 1 0 -1.793416 -2.677839 -1.364701 37 1 0 -0.405306 -3.484074 -0.612451 38 1 0 -1.056708 1.232908 -1.319134 39 1 0 -2.797718 0.074430 -2.524079 40 1 0 -5.986094 -1.444440 0.944383 41 1 0 -5.195998 -0.299732 -3.123040 42 1 0 -3.543999 2.261823 2.296350 43 1 0 3.083539 -1.339276 3.204860 44 1 0 -2.698157 4.503508 -1.110944 45 1 0 5.101937 -0.923762 2.286708 46 1 0 3.099310 -0.127502 -1.429603 47 1 0 7.236922 -0.227505 1.298198 48 1 0 5.255665 0.571115 -2.438477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601765 4.267222 6.291716 0.000000 5 N 5.064528 3.604552 6.180818 2.932601 0.000000 6 N 2.560083 5.329915 8.709045 3.119504 4.804419 7 N 5.922086 4.727469 6.523666 2.775370 1.349415 8 N 7.145102 4.948474 6.340053 4.780371 2.188069 9 N 9.346512 12.841565 15.776962 9.537493 11.084847 10 C 3.853953 2.894344 5.668361 1.403876 2.473675 11 C 2.831239 3.092117 6.361970 2.389765 3.834668 12 C 3.662110 2.957581 6.378895 2.404912 1.447845 13 C 5.010132 2.369816 4.135046 2.417317 2.906057 14 C 3.915734 4.091199 6.377392 2.814713 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223596 1.350839 3.588785 3.734225 3.461140 17 C 6.249762 3.613636 3.610052 2.744650 3.653367 18 C 2.535651 6.251823 9.965667 4.387435 5.650166 19 C 6.530191 2.332842 2.342995 4.864172 4.500105 20 C 7.395309 4.108404 2.353318 4.133286 4.650501 21 C 5.946299 3.793659 6.066197 4.199682 1.341154 22 C 1.711045 6.001793 10.141760 5.127947 5.860860 23 C 7.489515 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630069 11.123666 5.183637 6.606424 25 C 7.063490 5.353434 6.575906 4.015151 2.087647 26 C 4.700494 8.715663 12.425772 6.547307 7.726306 27 C 4.971125 8.060533 11.066324 4.908042 6.696182 28 C 6.074675 9.991036 13.529665 7.470381 8.746888 29 C 6.288425 9.423016 12.287113 6.078149 7.848201 30 C 6.761767 10.313812 13.471497 7.272882 8.805582 31 C 8.186359 11.703997 14.730739 8.498307 10.043516 32 H 2.768741 2.335918 6.067362 3.302529 4.099693 33 H 3.269590 3.890122 7.435275 2.588982 2.072530 34 H 3.396697 2.304288 6.347598 3.352949 2.058642 35 H 4.379233 4.948872 6.933124 2.526412 5.187006 36 H 4.785424 3.902685 5.441935 3.101071 5.164691 37 H 3.825413 4.598874 7.061582 3.844148 5.932442 38 H 5.198045 4.597159 6.383432 0.976490 2.440181 39 H 6.457644 4.490856 4.495906 2.322617 3.852153 40 H 6.933468 2.570279 2.607772 5.836893 5.201938 41 H 8.350778 5.192275 2.596473 4.754000 5.447361 42 H 5.850981 3.417573 6.092129 4.873797 2.130833 43 H 2.446576 6.811836 11.101194 6.171669 6.683343 44 H 7.998412 6.355026 7.067243 4.609479 3.128838 45 H 4.431603 8.686025 12.661361 7.040533 7.963745 46 H 4.900506 7.444323 10.145072 3.985712 6.049800 47 H 6.774614 10.846706 14.521971 8.507383 9.648275 48 H 7.112146 9.903585 12.408733 6.237573 8.161455 6 7 8 9 10 6 N 0.000000 7 N 5.086076 0.000000 8 N 6.956628 2.253000 0.000000 9 N 7.607158 10.693267 12.691223 0.000000 10 C 3.226065 2.969901 4.486491 10.375156 0.000000 11 C 2.493482 4.448203 5.928239 10.043064 1.560005 12 C 3.577107 2.425098 3.605136 10.424083 1.545775 13 C 4.665949 3.410365 4.382623 11.816243 1.533407 14 C 3.019353 5.376069 7.007813 10.088343 2.549510 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516729 4.293477 4.650959 12.916644 2.574843 17 C 5.491902 3.694712 4.702138 12.207959 2.546485 18 C 1.376248 5.983507 7.751200 6.861506 4.433055 19 C 6.846425 5.213530 5.193971 14.212607 3.864355 20 C 6.826895 4.719141 5.237662 13.560921 3.841579 21 C 6.050154 2.196917 1.323096 12.277735 3.593237 22 C 2.313746 6.462272 7.934661 7.770162 4.805989 23 C 7.388678 5.366284 5.446551 14.482747 4.329510 24 C 2.452231 6.701669 8.602793 5.392138 5.542899 25 C 6.395513 1.322852 1.352428 11.736321 4.116249 26 C 3.741235 7.872437 9.663735 4.830545 6.827994 27 C 2.827724 6.519331 8.600092 4.831875 5.607095 28 C 4.875226 8.733974 10.593264 3.508966 7.927552 29 C 4.212377 7.531731 9.628891 3.510029 6.899305 30 C 5.068370 8.585710 10.581506 2.591096 7.963290 31 C 6.462916 9.718766 11.720798 1.162525 9.281030 32 H 3.327818 4.960441 6.080940 10.933113 2.142563 33 H 2.960819 2.729206 4.163567 9.448690 2.159093 34 H 4.056049 3.300537 3.916810 11.104347 2.193421 35 H 2.787443 5.284388 7.157579 9.302811 2.826530 36 H 4.057027 5.498813 6.957191 11.052072 2.764094 37 H 3.253369 6.381019 7.967711 10.130436 3.498706 38 H 3.781097 1.923716 4.052782 9.710386 1.932044 39 H 5.263833 3.546747 4.945085 11.505361 2.707554 40 H 7.578889 6.048426 5.746325 15.052530 4.727222 41 H 7.568758 5.297090 5.826747 13.970371 4.711690 42 H 6.400995 3.226019 2.151955 12.884574 4.001866 43 H 3.357588 7.319355 8.675436 7.741403 5.824764 44 H 7.099280 2.102362 2.149127 11.899212 4.950429 45 H 4.104644 8.275055 9.908453 5.631971 7.117407 46 H 2.446321 5.786321 7.946964 5.651978 4.828371 47 H 5.842010 9.678521 11.461827 3.490788 8.905511 48 H 4.841938 7.678438 9.835783 3.492843 7.228844 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819910 4.485911 17 C 3.567537 3.637307 1.396233 3.625455 4.913841 18 C 3.671718 4.443026 5.903106 4.274507 2.218467 19 C 4.436045 4.400112 2.450218 4.838550 5.823459 20 C 4.741485 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605668 6.109149 5.428924 22 C 3.911198 4.571848 6.186971 4.755168 2.436598 23 C 5.068610 5.084090 2.796205 5.176931 6.524522 24 C 4.936743 5.566006 7.039519 5.325340 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166252 6.698414 8.332612 6.601806 4.727229 27 C 5.216370 5.823907 7.054960 5.366524 4.118811 28 C 7.357297 7.827965 9.436258 7.675430 5.974247 29 C 6.578295 7.091325 8.324561 6.637834 5.503837 30 C 7.539263 8.004430 9.437796 7.695814 6.303773 31 C 8.913466 9.327067 10.736873 9.001205 7.714119 32 H 1.094479 2.814513 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761544 1.089995 2.830885 4.230412 3.119046 35 H 2.164246 4.180701 3.539684 1.090966 2.741554 36 H 2.170735 4.235522 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009653 1.093044 2.718578 38 H 3.219489 2.408447 2.729445 3.778564 3.744702 39 H 3.756996 3.870880 2.129760 3.637643 4.940328 40 H 5.146736 5.084341 3.426255 5.615283 6.464018 41 H 5.625597 5.710281 3.426299 5.386965 7.024527 42 H 5.083811 2.871087 3.914096 6.384884 5.612518 43 H 4.945662 5.448414 7.188404 5.796434 3.496690 44 H 6.481183 4.457258 5.009818 7.274110 6.979343 45 H 6.352982 6.869410 8.599121 6.910990 4.857615 46 H 4.562623 5.229516 6.210440 4.602981 3.710319 47 H 8.297151 8.727945 10.419703 8.651783 6.871305 48 H 7.041768 7.527646 8.575418 6.965480 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811948 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287117 6.820680 4.493859 4.968093 22 C 6.653919 7.288710 1.372862 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791934 1.469603 9.262378 9.160180 25 C 4.871496 4.318854 7.248293 5.537537 5.044199 26 C 9.122911 9.148629 2.509622 10.487868 10.513874 27 C 8.113222 7.573740 2.480287 9.413069 8.944088 28 C 10.318477 10.142681 3.778292 11.675644 11.520579 29 C 9.433834 8.741769 3.759709 10.716431 10.101459 30 C 10.463314 9.965840 4.270439 11.784958 11.338935 31 C 11.808585 11.183251 5.698990 13.115602 12.546376 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620970 5.466217 5.743500 34 H 2.891719 4.126244 4.777548 4.168834 5.120368 35 H 4.553595 3.838176 4.086078 5.572318 4.988960 36 H 3.356480 2.997684 5.341053 4.137353 3.839468 37 H 4.534307 4.626662 4.294581 5.495209 5.570968 38 H 4.016373 2.898827 4.923687 5.070992 4.218228 39 H 3.351364 1.084183 6.602952 3.866716 2.148679 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665855 4.780471 7.093619 4.351196 5.340931 43 H 7.572335 8.327942 2.219235 8.914224 9.580805 44 H 5.757954 4.867454 7.953634 6.318826 5.497748 45 H 9.245026 9.539579 2.743360 10.613050 10.879466 46 H 7.351391 6.614979 2.666938 8.605736 7.973202 47 H 11.249341 11.172316 4.654271 12.615568 12.549185 48 H 9.774627 8.825223 4.627522 11.001997 10.151095 21 22 23 24 25 21 C 0.000000 22 C 6.867316 0.000000 23 C 5.036203 8.844040 0.000000 24 C 7.816111 2.537485 9.796366 0.000000 25 C 2.088504 7.657094 5.589257 7.943997 0.000000 26 C 8.863088 3.026008 11.097045 1.402628 9.064754 27 C 7.977587 3.773729 9.755368 1.402182 7.751307 28 C 9.901562 4.408750 12.200893 2.424060 9.890190 29 C 9.114544 4.955437 10.989120 2.424701 8.696935 30 C 10.019995 5.215676 12.157200 2.801044 9.726786 31 C 11.247000 6.620590 13.427237 4.229614 10.804091 32 H 4.930571 4.211799 4.837611 5.685543 6.023355 33 H 3.203506 3.816094 6.126253 4.646966 3.869982 34 H 2.644977 4.592450 5.110263 6.042235 4.134003 35 H 6.390865 4.862542 5.727404 4.886716 6.512237 36 H 6.128957 5.779473 4.315676 6.388856 6.559183 37 H 6.991043 4.636390 5.931115 5.351696 7.578698 38 H 3.677383 5.656732 5.119686 5.614997 3.141402 39 H 4.677416 7.270703 3.372761 7.413557 4.267013 40 H 5.003097 8.507869 2.161972 9.978246 6.284231 41 H 5.755397 9.427338 2.144303 9.832592 5.512391 42 H 1.081213 6.934026 5.131890 8.204535 3.148262 43 H 7.602781 1.080661 9.815389 2.947048 8.461782 44 H 3.134151 8.477139 6.176382 8.508773 1.081417 45 H 9.016691 2.729470 11.340680 2.164275 9.445119 46 H 7.369806 4.037322 8.850010 2.145964 7.037010 47 H 10.756308 5.069347 13.191312 3.407429 10.805239 48 H 9.440301 5.897361 11.142507 3.408302 8.796353 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451943 1.428571 32 H 6.805122 6.137533 8.072388 7.516130 8.388234 33 H 5.724774 4.959249 6.827016 6.196993 7.035158 34 H 7.067303 6.504699 8.287853 7.812305 8.621911 35 H 6.224122 4.673028 7.163229 5.859146 7.011343 36 H 7.682950 6.353540 8.740548 7.592822 8.705895 37 H 6.511178 5.540296 7.606893 6.790538 7.733295 38 H 6.937320 5.272641 7.792690 6.348982 7.540694 39 H 8.799839 7.016081 9.685941 8.091633 9.375341 40 H 11.144926 10.237295 12.381632 11.568081 12.580708 41 H 11.211658 9.485824 12.145386 10.565202 11.855809 42 H 9.183159 8.526890 10.302061 9.719813 10.551064 43 H 2.918823 4.319597 4.254084 5.319528 5.296676 44 H 9.628714 8.166197 10.342573 8.990608 10.053523 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352674 3.259402 0.000000 34 H 9.983740 2.602147 1.779798 0.000000 35 H 8.252683 3.058808 4.254773 4.738210 0.000000 36 H 9.984338 2.498498 4.713488 4.524661 1.776397 37 H 9.041596 2.475766 4.854601 4.871505 1.774394 38 H 8.708388 4.031755 2.590982 3.460234 3.479934 39 H 10.524017 4.309882 4.524474 4.584989 3.530552 40 H 13.938095 4.492687 6.144220 4.648776 6.444183 41 H 13.000189 5.796713 6.597034 6.121139 5.549531 42 H 11.824360 4.890380 3.588092 2.544641 6.823649 43 H 6.630903 5.145046 4.654725 5.372547 5.919683 44 H 11.034059 6.955123 4.763837 5.186171 7.107917 45 H 4.580172 6.837135 5.914392 7.076241 6.693329 46 H 4.596625 5.569432 4.485395 6.007398 3.808848 47 H 2.673789 8.950448 7.708681 9.122349 8.184990 48 H 2.674431 8.045500 6.697135 8.343836 6.072757 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813901 0.000000 39 H 3.150835 4.694774 2.413520 0.000000 40 H 4.942843 6.142396 6.049013 4.950044 0.000000 41 H 4.508294 6.276449 4.768310 2.500099 4.298667 42 H 6.392816 7.164346 4.507439 5.345855 4.639832 43 H 6.815962 5.598578 6.650135 8.331176 9.347677 44 H 7.242561 8.325090 3.665313 4.650118 7.100210 45 H 7.997216 6.729789 7.455349 9.302935 11.181118 46 H 5.517898 4.921042 4.374403 6.001133 9.482337 47 H 9.728421 8.524054 8.818590 10.742205 13.283610 48 H 7.835703 7.198995 6.444917 8.069139 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217753 0.000000 43 H 10.472521 7.597208 0.000000 44 H 5.775712 4.165363 9.283981 0.000000 45 H 11.649131 9.214134 2.256012 10.091619 0.000000 46 H 8.468147 7.982804 4.790292 7.426872 4.295988 47 H 13.195835 11.109515 4.703402 11.264646 2.453586 48 H 10.510197 10.134652 6.341529 8.971585 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758334 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333639789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000001 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3503 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3487 3059. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 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 0.000000429 -0.000002951 -0.000001978 2 9 0.000000458 -0.000002018 -0.000000240 3 9 -0.000000067 0.000001281 0.000000488 4 8 -0.000000193 0.000001237 0.000000520 5 7 0.000000273 -0.000001096 0.000002651 6 7 0.000000080 -0.000000336 -0.000001318 7 7 0.000000016 0.000000387 0.000003088 8 7 -0.000000055 -0.000000935 0.000004666 9 7 -0.000000335 0.000002103 -0.000000747 10 6 0.000000152 0.000000038 0.000000167 11 6 0.000000040 -0.000000322 -0.000001216 12 6 0.000000218 -0.000001216 0.000001299 13 6 0.000000014 0.000000484 -0.000000041 14 6 -0.000000041 0.000000847 -0.000002517 15 6 0.000000421 -0.000000738 -0.000001406 16 6 -0.000000123 -0.000000731 0.000000123 17 6 -0.000000459 0.000001729 0.000000484 18 6 -0.000000201 -0.000001091 -0.000001892 19 6 0.000000212 -0.000000404 0.000000203 20 6 -0.000000462 0.000002041 0.000000756 21 6 0.000000020 -0.000001215 0.000003627 22 6 0.000000650 -0.000002390 -0.000001550 23 6 -0.000000391 0.000001060 -0.000000063 24 6 0.000000160 -0.000000377 -0.000001337 25 6 -0.000000358 0.000000179 0.000005117 26 6 0.000000600 -0.000001166 -0.000001505 27 6 -0.000000125 0.000001118 -0.000001288 28 6 0.000000261 -0.000000472 -0.000001598 29 6 -0.000000109 0.000001620 -0.000000577 30 6 -0.000000093 0.000000927 -0.000001116 31 6 -0.000000707 0.000001334 -0.000000618 32 1 0.000000307 -0.000001125 -0.000001740 33 1 0.000000170 -0.000001289 0.000001259 34 1 0.000000364 -0.000002147 0.000000921 35 1 -0.000000293 0.000001790 -0.000002101 36 1 -0.000000172 0.000001403 -0.000002365 37 1 -0.000000058 0.000000648 -0.000003520 38 1 -0.000000376 0.000001421 0.000001583 39 1 -0.000000504 0.000002564 0.000000824 40 1 0.000000194 -0.000001250 -0.000000189 41 1 -0.000000654 0.000003126 0.000000877 42 1 0.000000410 -0.000002585 0.000003289 43 1 0.000000821 -0.000003334 -0.000001883 44 1 -0.000000339 0.000000985 0.000005481 45 1 0.000000483 -0.000002294 -0.000001913 46 1 -0.000000275 0.000001576 -0.000000637 47 1 0.000000208 -0.000001151 -0.000001682 48 1 -0.000000573 0.000002733 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000083 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= -2.32D-11 DEPred=-1.14D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.37474474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 -0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 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0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.928970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704316 2.570910 2 9 0 -3.564817 -1.109977 1.739313 3 9 0 -6.999556 -1.094708 -1.432805 4 8 0 -0.861947 0.278057 -1.256858 5 7 0 -2.124822 2.034345 0.723235 6 7 0 1.547880 -1.024383 0.235678 7 7 0 -1.821416 2.733841 -0.390125 8 7 0 -3.503541 3.733395 0.726730 9 7 0 8.642965 0.946380 -1.673434 10 6 0 -1.552118 -0.212998 -0.137306 11 6 0 -0.886023 -1.565484 0.263587 12 6 0 -1.425649 0.802108 1.021567 13 6 0 -3.028447 -0.454667 -0.474034 14 6 0 -0.803090 -2.517115 -0.931039 15 6 0 0.477276 -1.386090 0.874171 16 6 0 -3.962272 -0.887621 0.467561 17 6 0 -3.505742 -0.250984 -1.770247 18 6 0 2.648432 -0.970097 1.060236 19 6 0 -5.297762 -1.109795 0.177566 20 6 0 -4.837591 -0.460817 -2.112651 21 6 0 -3.129623 2.640727 1.372365 22 6 0 2.400714 -1.306971 2.367869 23 6 0 -5.712835 -0.887129 -1.126569 24 6 0 3.943313 -0.567492 0.493732 25 6 0 -2.678040 3.740844 -0.344510 26 6 0 5.121876 -0.592195 1.253830 27 6 0 4.010139 -0.145543 -0.841786 28 6 0 6.330820 -0.203661 0.702323 29 6 0 5.214313 0.244636 -1.404737 30 6 0 6.383943 0.218562 -0.633784 31 6 0 7.629332 0.619741 -1.207258 32 1 0 -1.530007 -2.010459 1.028548 33 1 0 -0.367210 1.031172 1.170255 34 1 0 -1.840311 0.404086 1.947699 35 1 0 -0.145410 -2.104243 -1.697328 36 1 0 -1.793425 -2.677833 -1.364721 37 1 0 -0.405333 -3.484091 -0.612463 38 1 0 -1.056708 1.232898 -1.319147 39 1 0 -2.797722 0.074429 -2.524082 40 1 0 -5.986097 -1.444416 0.944392 41 1 0 -5.196008 -0.299715 -3.123034 42 1 0 -3.543958 2.261829 2.296370 43 1 0 3.083540 -1.339340 3.204845 44 1 0 -2.698142 4.503505 -1.110934 45 1 0 5.101910 -0.923641 2.286747 46 1 0 3.099324 -0.127612 -1.429637 47 1 0 7.236891 -0.227370 1.298242 48 1 0 5.255677 0.571024 -2.438505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433141 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601778 4.267223 6.291716 0.000000 5 N 5.064546 3.604547 6.180818 2.932604 0.000000 6 N 2.560083 5.329908 8.709044 3.119500 4.804401 7 N 5.922109 4.727461 6.523657 2.775371 1.349415 8 N 7.145120 4.948467 6.340055 4.780376 2.188069 9 N 9.346512 12.841549 15.776958 9.537481 11.084806 10 C 3.853963 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092118 6.361971 2.389766 3.834667 12 C 3.662128 2.957578 6.378895 2.404914 1.447844 13 C 5.010137 2.369816 4.135045 2.417318 2.906058 14 C 3.915722 4.091204 6.377398 2.814713 5.019898 15 C 1.747557 4.142852 7.830074 3.017315 4.300357 16 C 5.223598 1.350839 3.588784 3.734226 3.461138 17 C 6.249767 3.613637 3.610052 2.744651 3.653371 18 C 2.535651 6.251814 9.965664 4.387434 5.650150 19 C 6.530190 2.332842 2.342995 4.864172 4.500102 20 C 7.395312 4.108405 2.353318 4.133287 4.650504 21 C 5.946315 3.793656 6.066205 4.199688 1.341154 22 C 1.711045 6.001787 10.141758 5.127954 5.860861 23 C 7.489516 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630058 11.123664 5.183632 6.606398 25 C 7.063512 5.353424 6.575899 4.015154 2.087647 26 C 4.700494 8.715643 12.425765 6.547291 7.726246 27 C 4.971127 8.060532 11.066328 4.908049 6.696190 28 C 6.074675 9.991015 13.529659 7.470363 8.746827 29 C 6.288427 9.423012 12.287117 6.078151 7.848199 30 C 6.761767 10.313798 13.471494 7.272873 8.805546 31 C 8.186359 11.703981 14.730736 8.498295 10.043477 32 H 2.768738 2.335917 6.067358 3.302529 4.099691 33 H 3.269614 3.890120 7.435274 2.588982 2.072531 34 H 3.396710 2.304285 6.347598 3.352949 2.058642 35 H 4.379217 4.948880 6.933142 2.526419 5.187013 36 H 4.785417 3.902696 5.441941 3.101060 5.164688 37 H 3.825396 4.598870 7.061578 3.844152 5.932442 38 H 5.198067 4.597157 6.383425 0.976490 2.440186 39 H 6.457649 4.490856 4.495906 2.322617 3.852159 40 H 6.933468 2.570281 2.607770 5.836895 5.201935 41 H 8.350781 5.192275 2.596473 4.754001 5.447366 42 H 5.850992 3.417575 6.092146 4.873804 2.130833 43 H 2.446576 6.811831 11.101192 6.171680 6.683351 44 H 7.998434 6.355015 7.067231 4.609481 3.128837 45 H 4.431603 8.685998 12.661351 7.040511 7.963662 46 H 4.900508 7.444332 10.145082 3.985736 6.049845 47 H 6.774614 10.846679 14.521961 8.507360 9.648195 48 H 7.112148 9.903587 12.408740 6.237582 8.161475 6 7 8 9 10 6 N 0.000000 7 N 5.086063 0.000000 8 N 6.956610 2.253001 0.000000 9 N 7.607157 10.693230 12.691172 0.000000 10 C 3.226058 2.969899 4.486494 10.375141 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577089 2.425098 3.605136 10.424050 1.545775 13 C 4.665945 3.410359 4.382626 11.816233 1.533408 14 C 3.019360 5.376069 7.007817 10.088355 2.549511 15 C 1.297960 4.884287 6.486737 8.866182 2.552972 16 C 5.516724 4.293469 4.650956 12.916633 2.574844 17 C 5.491901 3.694709 4.702146 12.207954 2.546485 18 C 1.376248 5.983499 7.751183 6.861506 4.433049 19 C 6.846422 5.213521 5.193968 14.212598 3.864356 20 C 6.826895 4.719136 5.237670 13.560918 3.841580 21 C 6.050134 2.196917 1.323096 12.277684 3.593240 22 C 2.313746 6.462281 7.934661 7.770162 4.805991 23 C 7.388676 5.366275 5.446553 14.482742 4.329511 24 C 2.452232 6.701650 8.602764 5.392137 5.542891 25 C 6.395499 1.322853 1.352428 11.736278 4.116248 26 C 3.741238 7.872383 9.663662 4.830544 6.827975 27 C 2.827722 6.519348 8.600104 4.831874 5.607098 28 C 4.875228 8.733918 10.593189 3.508965 7.927532 29 C 4.212375 7.531738 9.628892 3.510028 6.899304 30 C 5.068370 8.585681 10.581464 2.591095 7.963278 31 C 6.462915 9.718733 11.720751 1.162525 9.281016 32 H 3.327819 4.960438 6.080937 10.933113 2.142562 33 H 2.960795 2.729210 4.163567 9.448652 2.159093 34 H 4.056030 3.300536 3.916810 11.104313 2.193421 35 H 2.787443 5.284396 7.157591 9.302817 2.826536 36 H 4.057030 5.498803 6.957191 11.052079 2.764089 37 H 3.253391 6.381020 7.967712 10.130471 3.498705 38 H 3.781094 1.923718 4.052787 9.710369 1.932044 39 H 5.263831 3.546748 4.945098 11.505356 2.707553 40 H 7.578886 6.048416 5.746320 15.052521 4.727223 41 H 7.568759 5.297087 5.826758 13.970371 4.711691 42 H 6.400973 3.226019 2.151955 12.884520 4.001871 43 H 3.357589 7.319373 8.675444 7.741404 5.824770 44 H 7.099268 2.102361 2.149127 11.899170 4.950427 45 H 4.104651 8.274979 9.908351 5.631969 7.117382 46 H 2.446314 5.786380 7.947019 5.651977 4.828387 47 H 5.842013 9.678445 11.461726 3.490787 8.905486 48 H 4.841935 7.678469 9.835812 3.492842 7.228850 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068348 0.000000 15 C 1.504519 2.903628 3.869793 2.485425 0.000000 16 C 3.156646 3.097832 1.395019 3.819916 4.485910 17 C 3.567537 3.637309 1.396232 3.625458 4.913842 18 C 3.671717 4.443010 5.903102 4.274511 2.218466 19 C 4.436045 4.400111 2.450218 4.838557 5.823458 20 C 4.741486 4.802047 2.440923 4.679932 6.166445 21 C 4.894419 2.531226 3.605675 6.109153 5.428920 22 C 3.911198 4.571848 6.186972 4.755165 2.436597 23 C 5.068611 5.084091 2.796205 5.176937 6.524522 24 C 4.936744 5.565983 7.039514 5.325350 3.581655 25 C 5.633669 3.474309 4.212111 6.559078 6.142203 26 C 6.166256 6.698366 8.332598 6.601832 4.727232 27 C 5.216367 5.823909 7.054963 5.366516 4.118810 28 C 7.357300 7.827917 9.436244 7.675455 5.974249 29 C 6.578293 7.091320 8.324562 6.637831 5.503836 30 C 7.539264 8.004401 9.437788 7.695826 6.303773 31 C 8.913465 9.327035 10.736863 9.001217 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146778 2.577591 34 H 2.761540 1.089995 2.830886 4.230410 3.119038 35 H 2.164246 4.180703 3.539697 1.090966 2.741549 36 H 2.170734 4.235519 2.694637 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718582 38 H 3.219491 2.408451 2.729441 3.778564 3.744709 39 H 3.756995 3.870882 2.129759 3.637642 4.940329 40 H 5.146738 5.084341 3.426256 5.615291 6.464018 41 H 5.625598 5.710284 3.426300 5.386969 7.024529 42 H 5.083812 2.871087 3.914108 6.384890 5.612511 43 H 4.945661 5.448420 7.188406 5.796428 3.496690 44 H 6.481181 4.457257 5.009812 7.274110 6.979344 45 H 6.352990 6.869346 8.599102 6.911029 4.857620 46 H 4.562618 5.229547 6.210453 4.602952 3.710316 47 H 8.297156 8.727885 10.419684 8.651816 6.871308 48 H 7.041764 7.527656 8.575424 6.965465 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637731 6.811947 0.000000 19 C 1.384555 2.782601 7.996289 0.000000 20 C 2.757869 1.391076 8.146602 2.424464 0.000000 21 C 3.736471 4.287129 6.820659 4.493862 4.968105 22 C 6.653917 7.288713 1.372863 8.006425 8.554770 23 C 2.367641 2.385427 8.642904 1.386591 1.385696 24 C 7.912108 7.791932 1.469604 9.262372 9.160180 25 C 4.871488 4.318855 7.248282 5.537527 5.044198 26 C 9.122896 9.148620 2.509624 10.487856 10.513868 27 C 8.113224 7.573746 2.480287 9.413071 8.944094 28 C 10.318461 10.142672 3.778294 11.675631 11.520573 29 C 9.433834 8.741773 3.759709 10.716431 10.101464 30 C 10.463305 9.965836 4.270439 11.784951 11.338934 31 C 11.808575 11.183246 5.698989 13.115594 12.546374 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620950 5.466216 5.743501 34 H 2.891718 4.126245 4.777530 4.168834 5.120370 35 H 4.553608 3.838192 4.086074 5.572333 4.988978 36 H 3.356488 2.997678 5.341055 4.137363 3.839467 37 H 4.534305 4.626659 4.294598 5.495206 5.570966 38 H 4.016370 2.898821 4.923689 5.070986 4.218221 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152501 3.865968 8.648324 1.083420 3.410579 41 H 3.841889 2.165504 8.915403 3.400080 1.084108 42 H 3.665865 4.780488 7.093594 4.351208 5.340950 43 H 7.572334 8.327947 2.219236 8.914221 9.580808 44 H 5.757943 4.867451 7.953625 6.318813 5.497742 45 H 9.245006 9.539567 2.743363 10.613034 10.879457 46 H 7.351402 6.614993 2.666937 8.605746 7.973215 47 H 11.249321 11.172303 4.654272 12.615551 12.549175 48 H 9.774632 8.825232 4.627522 11.002002 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036211 8.844039 0.000000 24 C 7.816079 2.537486 9.796364 0.000000 25 C 2.088503 7.657100 5.589251 7.943974 0.000000 26 C 8.863017 3.026006 11.097037 1.402629 9.064690 27 C 7.977592 3.773732 9.755372 1.402183 7.751325 28 C 9.901488 4.408749 12.200885 2.424060 9.890123 29 C 9.114539 4.955440 10.989123 2.424701 8.696942 30 C 10.019952 5.215677 12.157196 2.801043 9.726751 31 C 11.246953 6.620590 13.427233 4.229613 10.804052 32 H 4.930570 4.211797 4.837609 5.685545 6.023351 33 H 3.203504 3.816096 6.126254 4.646937 3.869984 34 H 2.644976 4.592445 5.110264 6.042210 4.134002 35 H 6.390875 4.862532 5.727421 4.886717 6.512248 36 H 6.128960 5.779471 4.315682 6.388862 6.559176 37 H 6.991044 4.636392 5.931112 5.351724 7.578699 38 H 3.677390 5.656747 5.119679 5.614993 3.141405 39 H 4.677430 7.270707 3.372761 7.413557 4.267020 40 H 5.003099 8.507865 2.161972 9.978241 6.284221 41 H 5.755412 9.427341 2.144303 9.832594 5.512393 42 H 1.081213 6.934015 5.131907 8.204498 3.148261 43 H 7.602783 1.080661 9.815389 2.947049 8.461796 44 H 3.134150 8.477148 6.176370 8.508754 1.081417 45 H 9.016593 2.729466 11.340669 2.164276 9.445028 46 H 7.369851 4.037326 8.850021 2.145964 7.037073 47 H 10.756212 5.069345 13.191300 3.407429 10.805148 48 H 9.440320 5.897364 11.142514 3.408303 8.796388 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805128 6.137531 8.072393 7.516128 8.388235 33 H 5.724716 4.959250 6.826959 6.196986 7.035123 34 H 7.067254 6.504698 8.287804 7.812297 8.621881 35 H 6.224140 4.673012 7.163245 5.859135 7.011348 36 H 7.682973 6.353527 8.740569 7.592813 8.705901 37 H 6.511233 5.540297 7.606947 6.790547 7.733328 38 H 6.937296 5.272658 7.792664 6.348992 7.540682 39 H 8.799831 7.016088 9.685933 8.091638 9.375339 40 H 11.144914 10.237297 12.381620 11.568081 12.580701 41 H 11.211655 9.485832 12.145384 10.565209 11.855811 42 H 9.183083 8.526890 10.301983 9.719803 10.551017 43 H 2.918819 4.319603 4.254082 5.319533 5.296678 44 H 9.628652 8.166219 10.342508 8.990619 10.053490 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352636 3.259401 0.000000 34 H 9.983707 2.602144 1.779799 0.000000 35 H 8.252688 3.058808 4.254769 4.738209 0.000000 36 H 9.984344 2.498503 4.713482 4.524660 1.776397 37 H 9.041630 2.475762 4.854600 4.871500 1.774394 38 H 8.708374 4.031755 2.590989 3.460238 3.479942 39 H 10.524013 4.309877 4.524475 4.584990 3.530565 40 H 13.938087 4.492687 6.144220 4.648776 6.444198 41 H 13.000190 5.796710 6.597036 6.121141 5.549550 42 H 11.824308 4.890380 3.588088 2.544640 6.823660 43 H 6.630904 5.145044 4.654735 5.372547 5.919670 44 H 11.034021 6.955117 4.763839 5.186169 7.107927 45 H 4.580170 6.837145 5.914315 7.076175 6.693358 46 H 4.596624 5.569425 4.485430 6.007421 3.808809 47 H 2.673787 8.950455 7.708610 9.122288 8.185014 48 H 2.674431 8.045496 6.697144 8.343842 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979779 4.813904 0.000000 39 H 3.150821 4.694771 2.413514 0.000000 40 H 4.942856 6.142394 6.049008 4.950044 0.000000 41 H 4.508290 6.276447 4.768303 2.500101 4.298667 42 H 6.392825 7.164347 4.507446 5.345871 4.639842 43 H 6.815958 5.598574 6.650155 8.331182 9.347674 44 H 7.242550 8.325091 3.665314 4.650120 7.100196 45 H 7.997253 6.729863 7.455314 9.302925 11.181102 46 H 5.517865 4.921012 4.374449 6.001149 9.482346 47 H 9.728451 8.524120 8.818554 10.742193 13.283593 48 H 7.835682 7.198987 6.444939 8.069149 11.911485 41 42 43 44 45 41 H 0.000000 42 H 6.217774 0.000000 43 H 10.472525 7.597202 0.000000 44 H 5.775708 4.165362 9.283999 0.000000 45 H 11.649126 9.214030 2.255999 10.091529 0.000000 46 H 8.468161 7.982841 4.790299 7.426939 4.295989 47 H 13.195829 11.109414 4.703397 11.264555 2.453585 48 H 10.510209 10.134665 6.341535 8.971627 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758329 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3336790224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000001 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1670 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3039 2004. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000706 -0.000002469 -0.000001700 2 9 0.000000388 -0.000002004 -0.000000302 3 9 -0.000000409 0.000001266 0.000000318 4 8 -0.000000439 0.000001326 0.000000686 5 7 -0.000000020 -0.000000734 0.000002844 6 7 -0.000000054 -0.000000131 -0.000001132 7 7 -0.000000406 0.000000451 0.000003582 8 7 0.000000301 -0.000000935 0.000004893 9 7 -0.000000405 0.000002004 -0.000000687 10 6 -0.000000099 0.000000087 0.000000206 11 6 0.000000221 -0.000000310 -0.000001569 12 6 0.000000252 -0.000001261 0.000001158 13 6 -0.000000047 0.000000317 0.000000611 14 6 -0.000000184 0.000001121 -0.000002272 15 6 0.000000173 -0.000001134 -0.000001830 16 6 0.000000374 -0.000000562 -0.000000291 17 6 -0.000000345 0.000001777 0.000000552 18 6 0.000000732 -0.000000969 -0.000001296 19 6 -0.000000244 -0.000000384 -0.000000301 20 6 -0.000000390 0.000002081 0.000000517 21 6 0.000000152 -0.000001820 0.000003523 22 6 0.000000467 -0.000002601 -0.000002036 23 6 -0.000000010 0.000000886 0.000000842 24 6 0.000000004 -0.000000468 -0.000001400 25 6 -0.000000118 0.000000322 0.000004189 26 6 0.000000034 -0.000001177 -0.000001752 27 6 -0.000000178 0.000000901 -0.000000459 28 6 0.000000129 -0.000000532 -0.000001625 29 6 -0.000000306 0.000001694 -0.000000796 30 6 -0.000000159 0.000000794 -0.000000855 31 6 -0.000000068 0.000001672 -0.000000998 32 1 0.000000238 -0.000001247 -0.000001732 33 1 0.000000229 -0.000001242 0.000001287 34 1 0.000000420 -0.000002170 0.000000921 35 1 -0.000000287 0.000001761 -0.000002139 36 1 -0.000000241 0.000001317 -0.000002435 37 1 0.000000060 0.000000565 -0.000003576 38 1 -0.000000244 0.000001240 0.000001729 39 1 -0.000000558 0.000002589 0.000000695 40 1 0.000000341 -0.000001213 -0.000000182 41 1 -0.000000617 0.000003143 0.000000875 42 1 0.000000412 -0.000002663 0.000003249 43 1 0.000000655 -0.000003345 -0.000002031 44 1 -0.000000428 0.000001144 0.000005464 45 1 0.000000524 -0.000002305 -0.000001952 46 1 -0.000000344 0.000001635 -0.000000752 47 1 0.000000292 -0.000001178 -0.000001664 48 1 -0.000000506 0.000002763 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005464 RMS 0.000001497 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 0.000000082 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= -4.91D-11 DEPred=-1.93D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-7.53427892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45766 0.54234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 -0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 -0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 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1.85549 A18 1.91986 0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 -0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 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2.07301 -0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 -0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00001 -2.80664 D6 -0.72664 0.00000 0.00001 0.00000 0.00001 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00001 1.39527 D8 3.10393 0.00000 0.00000 -0.00000 -0.00000 3.10393 D9 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98774 -0.00000 -0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 -0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 -0.00000 -0.00000 -0.00000 -0.00001 2.10650 D14 -2.09125 -0.00000 -0.00000 -0.00000 -0.00001 -2.09126 D15 -0.03081 -0.00000 -0.00000 -0.00000 -0.00001 -0.03081 D16 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10403 -0.00000 -0.00000 0.00000 -0.00000 -3.10403 D19 0.04491 -0.00000 -0.00000 0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D21 -3.12277 0.00000 0.00000 -0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 -0.00000 0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 -0.00000 -0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 -0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 -0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 0.00000 -0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 0.00000 -0.00000 -0.00000 -0.00000 -0.82274 D35 1.22603 0.00000 -0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 -0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 -0.00000 -0.00000 -0.00000 -2.93882 D38 -0.89005 0.00000 -0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 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1.02316 D60 -3.11750 -0.00000 -0.00001 -0.00000 -0.00001 -3.11750 D61 1.06352 -0.00000 -0.00001 -0.00000 -0.00001 1.06352 D62 -1.02597 -0.00000 -0.00001 -0.00000 -0.00001 -1.02598 D63 1.92546 -0.00000 -0.00001 -0.00000 -0.00002 1.92544 D64 -1.24354 0.00000 -0.00001 -0.00000 -0.00001 -1.24355 D65 -2.17935 -0.00000 -0.00001 -0.00000 -0.00002 -2.17936 D66 0.93485 -0.00000 -0.00001 -0.00000 -0.00001 0.93484 D67 -0.11273 -0.00000 -0.00001 -0.00000 -0.00002 -0.11275 D68 3.00146 -0.00000 -0.00001 -0.00000 -0.00001 3.00145 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 -0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 -0.00000 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0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.782775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704278 2.570922 2 9 0 -3.564822 -1.109984 1.739311 3 9 0 -6.999549 -1.094726 -1.432820 4 8 0 -0.861947 0.278066 -1.256849 5 7 0 -2.124837 2.034348 0.723238 6 7 0 1.547884 -1.024378 0.235682 7 7 0 -1.821425 2.733848 -0.390118 8 7 0 -3.503563 3.733391 0.726723 9 7 0 8.642975 0.946346 -1.673449 10 6 0 -1.552119 -0.212993 -0.137299 11 6 0 -0.886020 -1.565476 0.263595 12 6 0 -1.425659 0.802114 1.021574 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517106 -0.931031 15 6 0 0.477278 -1.386076 0.874178 16 6 0 -3.962272 -0.887628 0.467557 17 6 0 -3.505737 -0.250984 -1.770248 18 6 0 2.648436 -0.970086 1.060240 19 6 0 -5.297761 -1.109809 0.177557 20 6 0 -4.837584 -0.460823 -2.112657 21 6 0 -3.129647 2.640723 1.372360 22 6 0 2.400715 -1.306941 2.367877 23 6 0 -5.712830 -0.887142 -1.126579 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678054 3.740846 -0.344510 26 6 0 5.121887 -0.592227 1.253818 27 6 0 4.010139 -0.145519 -0.841780 28 6 0 6.330832 -0.203702 0.702308 29 6 0 5.214314 0.244652 -1.404734 30 6 0 6.383950 0.218546 -0.633791 31 6 0 7.629340 0.619716 -1.207270 32 1 0 -1.530002 -2.010454 1.028556 33 1 0 -0.367223 1.031183 1.170267 34 1 0 -1.840324 0.404090 1.947705 35 1 0 -0.145410 -2.104229 -1.697324 36 1 0 -1.793419 -2.677835 -1.364709 37 1 0 -0.405316 -3.484079 -0.612457 38 1 0 -1.056708 1.232907 -1.319135 39 1 0 -2.797717 0.074434 -2.524079 40 1 0 -5.986096 -1.444434 0.944381 41 1 0 -5.195998 -0.299721 -3.123040 42 1 0 -3.543988 2.261821 2.296360 43 1 0 3.083540 -1.339298 3.204855 44 1 0 -2.698154 4.503508 -1.110933 45 1 0 5.101925 -0.923696 2.286728 46 1 0 3.099319 -0.127563 -1.429623 47 1 0 7.236908 -0.227437 1.298218 48 1 0 5.255673 0.571058 -2.438496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601768 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709044 3.119502 4.804414 7 N 5.922092 4.727467 6.523662 2.775371 1.349415 8 N 7.145107 4.948471 6.340052 4.780373 2.188069 9 N 9.346512 12.841562 15.776959 9.537488 11.084838 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447845 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377393 2.814714 5.019898 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223598 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251822 9.965666 4.387433 5.650161 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793657 6.066199 4.199684 1.341154 22 C 1.711045 6.001793 10.141760 5.127947 5.860859 23 C 7.489517 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123665 5.183634 6.606417 25 C 7.063496 5.353430 6.575902 4.015152 2.087647 26 C 4.700494 8.715657 12.425769 6.547298 7.726281 27 C 4.971126 8.060536 11.066325 4.908047 6.696195 28 C 6.074675 9.991030 13.529662 7.470372 8.746864 29 C 6.288426 9.423018 12.287114 6.078151 7.848211 30 C 6.761767 10.313809 13.471495 7.272878 8.805573 31 C 8.186359 11.703993 14.730736 8.498302 10.043506 32 H 2.768740 2.335918 6.067362 3.302529 4.099692 33 H 3.269596 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379228 4.948874 6.933129 2.526415 5.187009 36 H 4.785423 3.902687 5.441936 3.101068 5.164690 37 H 3.825409 4.598871 7.061580 3.844150 5.932442 38 H 5.198051 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933470 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417573 6.092134 4.873799 2.130833 43 H 2.446576 6.811836 11.101195 6.171671 6.683345 44 H 7.998417 6.355021 7.067237 4.609480 3.128838 45 H 4.431603 8.686015 12.661357 7.040520 7.963706 46 H 4.900507 7.444331 10.145075 3.985726 6.049833 47 H 6.774614 10.846696 14.521965 8.507370 9.648241 48 H 7.112147 9.903590 12.408735 6.237580 8.161477 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956623 2.253000 0.000000 9 N 7.607158 10.693258 12.691211 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577102 2.425098 3.605136 10.424075 1.545775 13 C 4.665947 3.410363 4.382623 11.816239 1.533407 14 C 3.019355 5.376070 7.007814 10.088345 2.549511 15 C 1.297959 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293474 4.650957 12.916641 2.574844 17 C 5.491901 3.694711 4.702139 12.207956 2.546485 18 C 1.376248 5.983504 7.751195 6.861506 4.433052 19 C 6.846424 5.213527 5.193969 14.212604 3.864356 20 C 6.826894 4.719139 5.237663 13.560918 3.841579 21 C 6.050149 2.196917 1.323096 12.277723 3.593238 22 C 2.313746 6.462274 7.934660 7.770162 4.805989 23 C 7.388677 5.366280 5.446550 14.482744 4.329510 24 C 2.452232 6.701663 8.602785 5.392137 5.542896 25 C 6.395509 1.322852 1.352428 11.736311 4.116249 26 C 3.741237 7.872412 9.663705 4.830544 6.827985 27 C 2.827723 6.519347 8.600109 4.831874 5.607099 28 C 4.875227 8.733950 10.593235 3.508965 7.927543 29 C 4.212376 7.531744 9.628904 3.510028 6.899308 30 C 5.068370 8.585703 10.581496 2.591095 7.963286 31 C 6.462915 9.718758 11.720787 1.162525 9.281026 32 H 3.327818 4.960440 6.080938 10.933112 2.142563 33 H 2.960814 2.729207 4.163567 9.448681 2.159093 34 H 4.056045 3.300537 3.916810 11.104339 2.193421 35 H 2.787442 5.284392 7.157584 9.302811 2.826532 36 H 4.057027 5.498810 6.957190 11.052073 2.764092 37 H 3.253376 6.381020 7.967711 10.130446 3.498705 38 H 3.781096 1.923717 4.052784 9.710381 1.932044 39 H 5.263831 3.546747 4.945089 11.505357 2.707553 40 H 7.578889 6.048422 5.746322 15.052527 4.727222 41 H 7.568757 5.297088 5.826749 13.970368 4.711690 42 H 6.400989 3.226019 2.151955 12.884562 4.001867 43 H 3.357589 7.319360 8.675439 7.741404 5.824766 44 H 7.099277 2.102362 2.149127 11.899202 4.950428 45 H 4.104648 8.275017 9.908405 5.631970 7.117395 46 H 2.446318 5.786360 7.947003 5.651977 4.828383 47 H 5.842012 9.678486 11.461784 3.490787 8.905500 48 H 4.841936 7.678465 9.835811 3.492842 7.228851 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395019 3.819911 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443021 5.903104 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823460 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531227 3.605670 6.109150 5.428923 22 C 3.911198 4.571847 6.186972 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566000 7.039517 5.325343 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698394 8.332606 6.601818 4.727231 27 C 5.216368 5.823916 7.054963 5.366517 4.118810 28 C 7.357298 7.827947 9.436252 7.675440 5.974248 29 C 6.578294 7.091331 8.324563 6.637829 5.503837 30 C 7.539263 8.004423 9.437793 7.695817 6.303773 31 C 8.913465 9.327059 10.736869 9.001207 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830886 4.230411 3.119044 35 H 2.164246 4.180703 3.539688 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729443 3.778565 3.744703 39 H 3.756996 3.870881 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426256 5.615284 6.464019 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448416 7.188405 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979343 45 H 6.352986 6.869381 8.599112 6.911010 4.857617 46 H 4.562620 5.229541 6.210448 4.602962 3.710317 47 H 8.297153 8.727920 10.419694 8.651798 6.871307 48 H 7.041766 7.527661 8.575422 6.965468 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811946 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736469 4.287120 6.820674 4.493859 4.968096 22 C 6.653919 7.288710 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912113 7.791932 1.469603 9.262376 9.160179 25 C 4.871493 4.318853 7.248289 5.537532 5.044197 26 C 9.122906 9.148624 2.509623 10.487864 10.513870 27 C 8.113225 7.573742 2.480287 9.413071 8.944090 28 C 10.318471 10.142675 3.778293 11.675639 11.520575 29 C 9.433836 8.741770 3.759709 10.716432 10.101460 30 C 10.463312 9.965837 4.270439 11.784956 11.338933 31 C 11.808582 11.183247 5.698989 13.115599 12.546373 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620964 5.466217 5.743500 34 H 2.891718 4.126244 4.777544 4.168834 5.120368 35 H 4.553599 3.838181 4.086076 5.572322 4.988965 36 H 3.356481 2.997682 5.341054 4.137355 3.839467 37 H 4.534305 4.626661 4.294587 5.495207 5.570967 38 H 4.016372 2.898825 4.923686 5.070990 4.218225 39 H 3.351364 1.084183 6.602950 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665858 4.780476 7.093612 4.351199 5.340937 43 H 7.572336 8.327944 2.219236 8.914224 9.580806 44 H 5.757949 4.867452 7.953631 6.318821 5.497745 45 H 9.245017 9.539572 2.743361 10.613044 10.879461 46 H 7.351399 6.614985 2.666938 8.605742 7.973207 47 H 11.249333 11.172308 4.654271 12.615562 12.549179 48 H 9.774632 8.825227 4.627522 11.002001 10.151098 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036205 8.844041 0.000000 24 C 7.816102 2.537485 9.796365 0.000000 25 C 2.088504 7.657094 5.589254 7.943990 0.000000 26 C 8.863059 3.026007 11.097042 1.402629 9.064726 27 C 7.977600 3.773731 9.755369 1.402182 7.751325 28 C 9.901534 4.408750 12.200889 2.424060 9.890162 29 C 9.114553 4.955439 10.989121 2.424701 8.696949 30 C 10.019985 5.215677 12.157198 2.801044 9.726777 31 C 11.246989 6.620589 13.427235 4.229613 10.804082 32 H 4.930570 4.211798 4.837612 5.685544 6.023353 33 H 3.203505 3.816094 6.126253 4.646958 3.869982 34 H 2.644977 4.592449 5.110264 6.042229 4.134002 35 H 6.390869 4.862539 5.727408 4.886715 6.512241 36 H 6.128957 5.779473 4.315677 6.388857 6.559180 37 H 6.991043 4.636392 5.931114 5.351706 7.578699 38 H 3.677386 5.656735 5.119683 5.614995 3.141403 39 H 4.677420 7.270703 3.372761 7.413555 4.267015 40 H 5.003097 8.507870 2.161972 9.978245 6.284227 41 H 5.755401 9.427339 2.144303 9.832591 5.512390 42 H 1.081213 6.934023 5.131895 8.204525 3.148262 43 H 7.602782 1.080661 9.815390 2.947048 8.461786 44 H 3.134150 8.477140 6.176376 8.508767 1.081417 45 H 9.016647 2.729468 11.340675 2.164275 9.445075 46 H 7.369839 4.037324 8.850015 2.145964 7.037052 47 H 10.756268 5.069346 13.191306 3.407429 10.805198 48 H 9.440324 5.897363 11.142510 3.408302 8.796383 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072391 7.516129 8.388234 33 H 5.724750 4.959260 6.826995 6.197000 7.035150 34 H 7.067284 6.504707 8.287835 7.812310 8.621904 35 H 6.224131 4.673017 7.163236 5.859138 7.011343 36 H 7.682961 6.353531 8.740557 7.592815 8.705896 37 H 6.511202 5.540290 7.606916 6.790535 7.733306 38 H 6.937307 5.272652 7.792677 6.348991 7.540690 39 H 8.799833 7.016083 9.685935 8.091634 9.375338 40 H 11.144922 10.237298 12.381629 11.568083 12.580706 41 H 11.211654 9.485826 12.145383 10.565203 11.855807 42 H 9.183130 8.526901 10.302033 9.719821 10.551053 43 H 2.918821 4.319600 4.254083 5.319530 5.296677 44 H 9.628686 8.166216 10.342545 8.990624 10.053515 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352665 3.259401 0.000000 34 H 9.983732 2.602145 1.779799 0.000000 35 H 8.252683 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524660 1.776397 37 H 9.041606 2.475765 4.854601 4.871503 1.774394 38 H 8.708384 4.031755 2.590985 3.460236 3.479938 39 H 10.524013 4.309881 4.524474 4.584989 3.530556 40 H 13.938093 4.492688 6.144220 4.648776 6.444187 41 H 13.000187 5.796714 6.597034 6.121139 5.549536 42 H 11.824348 4.890379 3.588091 2.544640 6.823653 43 H 6.630903 5.145046 4.654728 5.372548 5.919679 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837140 5.914356 7.076212 6.693344 46 H 4.596625 5.569428 4.485425 6.007418 3.808824 47 H 2.673788 8.950451 7.708651 9.122325 8.185002 48 H 2.674431 8.045498 6.697152 8.343849 6.072743 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979789 4.813903 0.000000 39 H 3.150831 4.694773 2.413517 0.000000 40 H 4.942845 6.142394 6.049011 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392818 7.164346 4.507442 5.345860 4.639834 43 H 6.815961 5.598578 6.650140 8.331177 9.347678 44 H 7.242557 8.325091 3.665314 4.650118 7.100204 45 H 7.997234 6.729824 7.455329 9.302928 11.181112 46 H 5.517879 4.921019 4.374431 6.001139 9.482342 47 H 9.728434 8.524083 8.818572 10.742197 13.283604 48 H 7.835689 7.198983 6.444933 8.069142 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217759 0.000000 43 H 10.472522 7.597207 0.000000 44 H 5.775709 4.165362 9.283985 0.000000 45 H 11.649127 9.214088 2.256005 10.091574 0.000000 46 H 8.468152 7.982834 4.790296 7.426915 4.295989 47 H 13.195830 11.109475 4.703400 11.264604 2.453586 48 H 10.510200 10.134672 6.341532 8.971619 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334492541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= -0.000000 0.000000 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2134 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2255 2126. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000630 -0.000002745 -0.000001917 2 9 0.000000396 -0.000001994 -0.000000370 3 9 -0.000000294 0.000001265 0.000000397 4 8 -0.000000285 0.000001309 0.000000573 5 7 0.000000063 -0.000000799 0.000002667 6 7 0.000000064 -0.000000185 -0.000001362 7 7 -0.000000234 0.000000280 0.000003473 8 7 -0.000000029 -0.000000853 0.000004846 9 7 -0.000000342 0.000002078 -0.000000733 10 6 -0.000000037 0.000000071 0.000000201 11 6 0.000000103 -0.000000323 -0.000001393 12 6 0.000000164 -0.000001115 0.000001275 13 6 -0.000000129 0.000000371 0.000000198 14 6 -0.000000109 0.000000938 -0.000002427 15 6 0.000000222 -0.000000960 -0.000001451 16 6 0.000000183 -0.000000648 -0.000000013 17 6 -0.000000339 0.000001736 0.000000616 18 6 0.000000225 -0.000001091 -0.000001447 19 6 0.000000098 -0.000000397 0.000000077 20 6 -0.000000392 0.000002078 0.000000610 21 6 0.000000294 -0.000001707 0.000003584 22 6 0.000000540 -0.000002480 -0.000001767 23 6 -0.000000214 0.000000996 0.000000306 24 6 0.000000136 -0.000000414 -0.000001331 25 6 -0.000000123 0.000000221 0.000004581 26 6 0.000000386 -0.000001174 -0.000001569 27 6 -0.000000145 0.000001035 -0.000001004 28 6 0.000000163 -0.000000493 -0.000001610 29 6 -0.000000136 0.000001652 -0.000000673 30 6 -0.000000046 0.000000909 -0.000001066 31 6 -0.000000550 0.000001432 -0.000000725 32 1 0.000000290 -0.000001167 -0.000001735 33 1 0.000000203 -0.000001291 0.000001273 34 1 0.000000409 -0.000002163 0.000000895 35 1 -0.000000282 0.000001784 -0.000002123 36 1 -0.000000191 0.000001375 -0.000002385 37 1 -0.000000009 0.000000615 -0.000003537 38 1 -0.000000306 0.000001337 0.000001620 39 1 -0.000000544 0.000002564 0.000000765 40 1 0.000000236 -0.000001234 -0.000000184 41 1 -0.000000651 0.000003131 0.000000863 42 1 0.000000408 -0.000002580 0.000003252 43 1 0.000000713 -0.000003340 -0.000002002 44 1 -0.000000396 0.000001093 0.000005451 45 1 0.000000493 -0.000002275 -0.000001963 46 1 -0.000000318 0.000001584 -0.000000698 47 1 0.000000239 -0.000001149 -0.000001658 48 1 -0.000000558 0.000002730 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001490 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 0.000000033 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= 2.14D-11 DEPred=-1.78D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.71384265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56021 0.43979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 0.00000 2.45279 R11 2.60073 0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 -0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R42 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 -0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 -0.00000 0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 -0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 -0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 -0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 0.00000 -0.00000 0.00000 -0.00000 1.85549 A18 1.91986 0.00000 -0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 0.00000 -0.00000 0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 -0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 0.00000 0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 0.00000 -0.00000 2.14740 A28 2.10597 -0.00000 0.00000 -0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 -0.00000 0.00000 2.02981 A30 1.92391 0.00000 -0.00000 0.00000 0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A32 1.92037 0.00000 -0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 -0.00000 0.00000 1.89154 A36 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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 0.000010 0.000004 NO Predicted change in Energy=-6.366866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704289 2.570916 2 9 0 -3.564819 -1.109984 1.739311 3 9 0 -6.999552 -1.094721 -1.432814 4 8 0 -0.861948 0.278065 -1.256852 5 7 0 -2.124833 2.034347 0.723238 6 7 0 1.547883 -1.024379 0.235679 7 7 0 -1.821423 2.733846 -0.390119 8 7 0 -3.503556 3.733392 0.726728 9 7 0 8.642974 0.946353 -1.673443 10 6 0 -1.552119 -0.212994 -0.137302 11 6 0 -0.886020 -1.565478 0.263590 12 6 0 -1.425656 0.802112 1.021572 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803085 -2.517107 -0.931038 15 6 0 0.477277 -1.386080 0.874174 16 6 0 -3.962272 -0.887627 0.467558 17 6 0 -3.505740 -0.250983 -1.770247 18 6 0 2.648435 -0.970089 1.060238 19 6 0 -5.297761 -1.109806 0.177561 20 6 0 -4.837588 -0.460820 -2.112654 21 6 0 -3.129639 2.640724 1.372364 22 6 0 2.400714 -1.306951 2.367874 23 6 0 -5.712832 -0.887138 -1.126574 24 6 0 3.943317 -0.567491 0.493732 25 6 0 -2.678050 3.740846 -0.344508 26 6 0 5.121882 -0.592209 1.253824 27 6 0 4.010142 -0.145536 -0.841784 28 6 0 6.330827 -0.203681 0.702316 29 6 0 5.214317 0.244637 -1.404737 30 6 0 6.383949 0.218550 -0.633788 31 6 0 7.629339 0.619721 -1.207266 32 1 0 -1.530003 -2.010458 1.028550 33 1 0 -0.367219 1.031180 1.170263 34 1 0 -1.840320 0.404088 1.947703 35 1 0 -0.145411 -2.104228 -1.697330 36 1 0 -1.793420 -2.677833 -1.364717 37 1 0 -0.405318 -3.484080 -0.612465 38 1 0 -1.056708 1.232906 -1.319137 39 1 0 -2.797721 0.074435 -2.524080 40 1 0 -5.986096 -1.444431 0.944386 41 1 0 -5.196004 -0.299716 -3.123036 42 1 0 -3.543979 2.261822 2.296365 43 1 0 3.083538 -1.339312 3.204851 44 1 0 -2.698151 4.503509 -1.110930 45 1 0 5.101917 -0.923663 2.286739 46 1 0 3.099325 -0.127593 -1.429632 47 1 0 7.236900 -0.227402 1.298231 48 1 0 5.255679 0.571031 -2.438503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064535 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329912 8.709045 3.119503 4.804411 7 N 5.922095 4.727466 6.523661 2.775370 1.349415 8 N 7.145109 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841558 15.776961 9.537489 11.084831 10 C 3.853957 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662117 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915729 4.091202 6.377395 2.814712 5.019898 15 C 1.747558 4.142854 7.830075 3.017313 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251818 9.965666 4.387435 5.650158 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946305 3.793658 6.066201 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127950 5.860859 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630064 11.123666 5.183636 6.606412 25 C 7.063499 5.353430 6.575902 4.015152 2.087647 26 C 4.700494 8.715650 12.425768 6.547297 7.726266 27 C 4.971127 8.060536 11.066329 4.908052 6.696200 28 C 6.074675 9.991023 13.529661 7.470370 8.746850 29 C 6.288426 9.423018 12.287118 6.078156 7.848214 30 C 6.761767 10.313806 13.471497 7.272879 8.805567 31 C 8.186359 11.703990 14.730738 8.498303 10.043500 32 H 2.768739 2.335918 6.067360 3.302529 4.099693 33 H 3.269600 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379226 4.948876 6.933133 2.526414 5.187009 36 H 4.785421 3.902690 5.441939 3.101066 5.164690 37 H 3.825407 4.598873 7.061582 3.844149 5.932442 38 H 5.198054 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322616 3.852155 40 H 6.933466 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850984 3.417575 6.092137 4.873800 2.130833 43 H 2.446576 6.811832 11.101193 6.171675 6.683346 44 H 7.998421 6.355021 7.067237 4.609480 3.128838 45 H 4.431604 8.686007 12.661355 7.040517 7.963685 46 H 4.900507 7.444334 10.145081 3.985737 6.049848 47 H 6.774614 10.846688 14.521964 8.507367 9.648221 48 H 7.112148 9.903591 12.408740 6.237587 8.161486 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956620 2.253000 0.000000 9 N 7.607158 10.693253 12.691202 0.000000 10 C 3.226062 2.969900 4.486493 10.375150 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577098 2.425098 3.605136 10.424069 1.545775 13 C 4.665947 3.410362 4.382625 11.816239 1.533407 14 C 3.019356 5.376068 7.007815 10.088347 2.549511 15 C 1.297960 4.884286 6.486738 8.866182 2.552972 16 C 5.516727 4.293473 4.650958 12.916640 2.574844 17 C 5.491902 3.694710 4.702142 12.207958 2.546485 18 C 1.376248 5.983503 7.751191 6.861506 4.433052 19 C 6.846424 5.213526 5.193970 14.212603 3.864356 20 C 6.826896 4.719138 5.237666 13.560921 3.841579 21 C 6.050145 2.196917 1.323096 12.277713 3.593239 22 C 2.313746 6.462276 7.934659 7.770163 4.805990 23 C 7.388678 5.366279 5.446552 14.482745 4.329510 24 C 2.452232 6.701660 8.602779 5.392137 5.542896 25 C 6.395506 1.322852 1.352428 11.736305 4.116249 26 C 3.741238 7.872400 9.663686 4.830544 6.827981 27 C 2.827722 6.519355 8.600115 4.831874 5.607102 28 C 4.875228 8.733938 10.593216 3.508965 7.927540 29 C 4.212375 7.531749 9.628908 3.510028 6.899310 30 C 5.068370 8.585699 10.581488 2.591095 7.963285 31 C 6.462915 9.718753 11.720778 1.162525 9.281025 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960808 2.729208 4.163567 9.448674 2.159093 34 H 4.056040 3.300537 3.916810 11.104332 2.193421 35 H 2.787444 5.284391 7.157584 9.302812 2.826532 36 H 4.057029 5.498809 6.957192 11.052074 2.764092 37 H 3.253379 6.381019 7.967712 10.130449 3.498705 38 H 3.781096 1.923716 4.052784 9.710380 1.932044 39 H 5.263833 3.546747 4.945091 11.505360 2.707553 40 H 7.578888 6.048421 5.746323 15.052526 4.727222 41 H 7.568759 5.297087 5.826751 13.970372 4.711690 42 H 6.400984 3.226019 2.151955 12.884551 4.001868 43 H 3.357589 7.319363 8.675439 7.741405 5.824767 44 H 7.099275 2.102362 2.149127 11.899196 4.950428 45 H 4.104650 8.274998 9.908379 5.631970 7.117389 46 H 2.446315 5.786380 7.947021 5.651977 4.828389 47 H 5.842012 9.678468 11.461759 3.490787 8.905495 48 H 4.841935 7.678478 9.835823 3.492842 7.228854 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819913 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443018 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838554 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571847 6.186971 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176935 6.524522 24 C 4.936744 5.565995 7.039517 5.325345 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166255 6.698382 8.332603 6.601824 4.727231 27 C 5.216368 5.823919 7.054966 5.366513 4.118810 28 C 7.357299 7.827936 9.436250 7.675446 5.974248 29 C 6.578293 7.091332 8.324566 6.637826 5.503836 30 C 7.539263 8.004417 9.437794 7.695819 6.303773 31 C 8.913465 9.327053 10.736869 9.001209 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119042 35 H 2.164246 4.180702 3.539690 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408448 2.729443 3.778563 3.744705 39 H 3.756995 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084340 3.426256 5.615287 6.464018 41 H 5.625597 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612514 43 H 4.945661 5.448417 7.188404 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869364 8.599108 6.911020 4.857619 46 H 4.562619 5.229551 6.210454 4.602952 3.710316 47 H 8.297155 8.727905 10.419690 8.651806 6.871307 48 H 7.041764 7.527666 8.575427 6.965462 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811948 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736471 4.287122 6.820670 4.493860 4.968099 22 C 6.653917 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912111 7.791934 1.469603 9.262375 9.160180 25 C 4.871493 4.318854 7.248287 5.537532 5.044198 26 C 9.122902 9.148623 2.509623 10.487860 10.513870 27 C 8.113227 7.573747 2.480287 9.413073 8.944094 28 C 10.318467 10.142675 3.778293 11.675637 11.520575 29 C 9.433837 8.741775 3.759709 10.716434 10.101465 30 C 10.463311 9.965839 4.270439 11.784955 11.338936 31 C 11.808581 11.183249 5.698989 13.115599 12.546376 32 H 2.737041 3.851305 4.306125 3.966278 4.817536 33 H 4.135217 4.487856 3.620960 5.466217 5.743500 34 H 2.891718 4.126244 4.777539 4.168834 5.120368 35 H 4.553601 3.838183 4.086077 5.572325 4.988969 36 H 3.356484 2.997682 5.341055 4.137359 3.839468 37 H 4.534307 4.626661 4.294589 5.495209 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915403 3.400079 1.084108 42 H 3.665860 4.780479 7.093606 4.351202 5.340940 43 H 7.572333 8.327944 2.219236 8.914222 9.580806 44 H 5.757949 4.867452 7.953629 6.318820 5.497745 45 H 9.245012 9.539570 2.743362 10.613039 10.879459 46 H 7.351403 6.614993 2.666937 8.605746 7.973214 47 H 11.249328 11.172307 4.654271 12.615557 12.549178 48 H 9.774635 8.825233 4.627522 11.002004 10.151104 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816096 2.537486 9.796366 0.000000 25 C 2.088504 7.657095 5.589254 7.943987 0.000000 26 C 8.863042 3.026007 11.097041 1.402629 9.064710 27 C 7.977604 3.773731 9.755373 1.402182 7.751333 28 C 9.901516 4.408750 12.200888 2.424060 9.890147 29 C 9.114556 4.955439 10.989125 2.424701 8.696955 30 C 10.019977 5.215677 12.157199 2.801044 9.726772 31 C 11.246980 6.620590 13.427236 4.229613 10.804076 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646952 3.869982 34 H 2.644977 4.592446 5.110263 6.042223 4.134003 35 H 6.390869 4.862539 5.727412 4.886717 6.512241 36 H 6.128959 5.779473 4.315680 6.388859 6.559180 37 H 6.991044 4.636392 5.931115 5.351709 7.578699 38 H 3.677386 5.656738 5.119683 5.614996 3.141403 39 H 4.677422 7.270705 3.372761 7.413558 4.267016 40 H 5.003099 8.507866 2.161972 9.978244 6.284227 41 H 5.755404 9.427340 2.144303 9.832594 5.512391 42 H 1.081213 6.934019 5.131898 8.204517 3.148262 43 H 7.602781 1.080661 9.815388 2.947049 8.461788 44 H 3.134150 8.477142 6.176376 8.508765 1.081417 45 H 9.016621 2.729468 11.340672 2.164276 9.445052 46 H 7.369855 4.037325 8.850020 2.145964 7.037072 47 H 10.756244 5.069345 13.191304 3.407429 10.805176 48 H 9.440333 5.897363 11.142515 3.408302 8.796397 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805127 6.137531 8.072392 7.516128 8.388234 33 H 5.724736 4.959262 6.826982 6.197001 7.035143 34 H 7.067272 6.504708 8.287823 7.812309 8.621898 35 H 6.224137 4.673013 7.163242 5.859134 7.011345 36 H 7.682967 6.353528 8.740562 7.592812 8.705897 37 H 6.511213 5.540284 7.606925 6.790531 7.733309 38 H 6.937301 5.272659 7.792672 6.348996 7.540690 39 H 8.799834 7.016089 9.685936 8.091640 9.375342 40 H 11.144918 10.237299 12.381625 11.568084 12.580705 41 H 11.211656 9.485831 12.145385 10.565209 11.855811 42 H 9.183111 8.526904 10.302014 9.719822 10.551043 43 H 2.918821 4.319602 4.254083 5.319532 5.296678 44 H 9.628671 8.166226 10.342530 8.990631 10.053510 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352658 3.259402 0.000000 34 H 9.983725 2.602147 1.779798 0.000000 35 H 8.252685 3.058808 4.254770 4.738210 0.000000 36 H 9.984340 2.498500 4.713485 4.524661 1.776397 37 H 9.041609 2.475765 4.854600 4.871503 1.774394 38 H 8.708383 4.031755 2.590985 3.460236 3.479937 39 H 10.524016 4.309879 4.524474 4.584989 3.530558 40 H 13.938091 4.492687 6.144220 4.648776 6.444191 41 H 13.000191 5.796712 6.597035 6.121139 5.549540 42 H 11.824338 4.890381 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654730 5.372546 5.919678 44 H 11.034044 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914337 7.076194 6.693354 46 H 4.596624 5.569426 4.485436 6.007426 3.808813 47 H 2.673788 8.950453 7.708634 9.122309 8.185010 48 H 2.674430 8.045496 6.697157 8.343852 6.072736 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813902 0.000000 39 H 3.150829 4.694773 2.413518 0.000000 40 H 4.942850 6.142397 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507442 5.345862 4.639837 43 H 6.815960 5.598576 6.650144 8.331179 9.347674 44 H 7.242556 8.325090 3.665314 4.650118 7.100204 45 H 7.997244 6.729841 7.455320 9.302928 11.181106 46 H 5.517870 4.921005 4.374446 6.001148 9.482346 47 H 9.728442 8.524096 8.818563 10.742197 13.283599 48 H 7.835683 7.198974 6.444943 8.069150 11.911487 41 42 43 44 45 41 H 0.000000 42 H 6.217762 0.000000 43 H 10.472523 7.597204 0.000000 44 H 5.775709 4.165362 9.283989 0.000000 45 H 11.649127 9.214061 2.256003 10.091551 0.000000 46 H 8.468159 7.982847 4.790297 7.426938 4.295989 47 H 13.195831 11.109449 4.703399 11.264582 2.453585 48 H 10.510207 10.134679 6.341534 8.971635 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334816999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1311 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3084 353. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000002757 -0.000001886 2 9 0.000000407 -0.000002004 -0.000000341 3 9 -0.000000239 0.000001270 0.000000396 4 8 -0.000000237 0.000001282 0.000000556 5 7 0.000000064 -0.000000890 0.000002729 6 7 0.000000160 -0.000000218 -0.000001363 7 7 -0.000000127 0.000000312 0.000003374 8 7 0.000000018 -0.000000956 0.000004809 9 7 -0.000000362 0.000002068 -0.000000728 10 6 -0.000000024 0.000000074 0.000000198 11 6 0.000000101 -0.000000344 -0.000001385 12 6 0.000000184 -0.000001161 0.000001240 13 6 -0.000000079 0.000000372 0.000000279 14 6 -0.000000108 0.000000931 -0.000002429 15 6 0.000000171 -0.000000944 -0.000001419 16 6 0.000000062 -0.000000661 -0.000000022 17 6 -0.000000363 0.000001751 0.000000541 18 6 0.000000308 -0.000001072 -0.000001473 19 6 0.000000113 -0.000000385 0.000000013 20 6 -0.000000468 0.000002059 0.000000620 21 6 0.000000205 -0.000001550 0.000003552 22 6 0.000000526 -0.000002435 -0.000001848 23 6 -0.000000202 0.000000978 0.000000377 24 6 0.000000126 -0.000000409 -0.000001339 25 6 -0.000000235 0.000000290 0.000004689 26 6 0.000000220 -0.000001196 -0.000001622 27 6 -0.000000188 0.000001001 -0.000000877 28 6 0.000000134 -0.000000598 -0.000001350 29 6 -0.000000401 0.000001648 -0.000000780 30 6 -0.000000110 0.000000886 -0.000001046 31 6 -0.000000229 0.000001536 -0.000000864 32 1 0.000000301 -0.000001168 -0.000001725 33 1 0.000000227 -0.000001289 0.000001271 34 1 0.000000394 -0.000002164 0.000000912 35 1 -0.000000278 0.000001787 -0.000002128 36 1 -0.000000189 0.000001378 -0.000002380 37 1 -0.000000012 0.000000624 -0.000003537 38 1 -0.000000330 0.000001378 0.000001615 39 1 -0.000000522 0.000002584 0.000000753 40 1 0.000000256 -0.000001232 -0.000000196 41 1 -0.000000644 0.000003134 0.000000860 42 1 0.000000411 -0.000002586 0.000003241 43 1 0.000000712 -0.000003334 -0.000001994 44 1 -0.000000381 0.000001063 0.000005469 45 1 0.000000527 -0.000002286 -0.000001984 46 1 -0.000000275 0.000001622 -0.000000693 47 1 0.000000308 -0.000001168 -0.000001664 48 1 -0.000000528 0.000002775 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005469 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000017 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 4.23D-11 DEPred=-6.37D-12 R=-6.64D+00 Trust test=-6.64D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.06138941D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 -0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 -0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 -0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 -0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 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-3.13706 D102 0.01130 -0.00000 0.00000 0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000012 0.000004 NO Predicted change in Energy=-1.637090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704273 2.570923 2 9 0 -3.564821 -1.109985 1.739311 3 9 0 -6.999549 -1.094729 -1.432820 4 8 0 -0.861947 0.278068 -1.256848 5 7 0 -2.124839 2.034348 0.723237 6 7 0 1.547884 -1.024378 0.235682 7 7 0 -1.821427 2.733848 -0.390118 8 7 0 -3.503566 3.733391 0.726723 9 7 0 8.642977 0.946341 -1.673449 10 6 0 -1.552120 -0.212992 -0.137299 11 6 0 -0.886019 -1.565475 0.263594 12 6 0 -1.425660 0.802115 1.021574 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803082 -2.517105 -0.931032 15 6 0 0.477278 -1.386074 0.874178 16 6 0 -3.962272 -0.887630 0.467557 17 6 0 -3.505738 -0.250985 -1.770247 18 6 0 2.648436 -0.970084 1.060240 19 6 0 -5.297761 -1.109811 0.177557 20 6 0 -4.837584 -0.460824 -2.112656 21 6 0 -3.129649 2.640723 1.372360 22 6 0 2.400715 -1.306937 2.367878 23 6 0 -5.712830 -0.887144 -1.126578 24 6 0 3.943319 -0.567491 0.493731 25 6 0 -2.678056 3.740846 -0.344510 26 6 0 5.121888 -0.592230 1.253817 27 6 0 4.010140 -0.145517 -0.841779 28 6 0 6.330833 -0.203706 0.702307 29 6 0 5.214315 0.244653 -1.404733 30 6 0 6.383951 0.218544 -0.633791 31 6 0 7.629342 0.619712 -1.207270 32 1 0 -1.530001 -2.010454 1.028555 33 1 0 -0.367224 1.031185 1.170267 34 1 0 -1.840325 0.404091 1.947705 35 1 0 -0.145410 -2.104226 -1.697326 36 1 0 -1.793417 -2.677834 -1.364710 37 1 0 -0.405312 -3.484077 -0.612459 38 1 0 -1.056708 1.232909 -1.319134 39 1 0 -2.797718 0.074435 -2.524079 40 1 0 -5.986095 -1.444437 0.944382 41 1 0 -5.195999 -0.299722 -3.123040 42 1 0 -3.543991 2.261820 2.296359 43 1 0 3.083539 -1.339292 3.204856 44 1 0 -2.698156 4.503509 -1.110933 45 1 0 5.101926 -0.923701 2.286726 46 1 0 3.099320 -0.127558 -1.429621 47 1 0 7.236910 -0.227444 1.298217 48 1 0 5.255674 0.571061 -2.438494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601767 4.267222 6.291716 0.000000 5 N 5.064530 3.604551 6.180818 2.932602 0.000000 6 N 2.560083 5.329914 8.709045 3.119503 4.804416 7 N 5.922089 4.727467 6.523663 2.775370 1.349415 8 N 7.145104 4.948472 6.340053 4.780372 2.188069 9 N 9.346512 12.841563 15.776961 9.537491 11.084842 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662113 2.957580 6.378895 2.404913 1.447845 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915732 4.091200 6.377393 2.814713 5.019897 15 C 1.747558 4.142855 7.830075 3.017311 4.300359 16 C 5.223597 1.350839 3.588785 3.734225 3.461140 17 C 6.249763 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251822 9.965666 4.387434 5.650163 19 C 6.530191 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946301 3.793658 6.066199 4.199684 1.341154 22 C 1.711045 6.001792 10.141760 5.127947 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630067 11.123665 5.183636 6.606419 25 C 7.063493 5.353431 6.575904 4.015152 2.087647 26 C 4.700494 8.715657 12.425770 6.547300 7.726285 27 C 4.971126 8.060537 11.066326 4.908048 6.696197 28 C 6.074675 9.991030 13.529663 7.470374 8.746869 29 C 6.288426 9.423019 12.287115 6.078153 7.848213 30 C 6.761767 10.313810 13.471496 7.272881 8.805577 31 C 8.186359 11.703994 14.730738 8.498304 10.043510 32 H 2.768740 2.335918 6.067362 3.302529 4.099692 33 H 3.269594 3.890122 7.435274 2.588982 2.072530 34 H 3.396698 2.304287 6.347598 3.352949 2.058642 35 H 4.379230 4.948874 6.933128 2.526414 5.187008 36 H 4.785423 3.902687 5.441936 3.101069 5.164691 37 H 3.825411 4.598872 7.061581 3.844149 5.932442 38 H 5.198049 4.597158 6.383430 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322617 3.852154 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447362 42 H 5.850981 3.417574 6.092133 4.873799 2.130833 43 H 2.446576 6.811835 11.101194 6.171671 6.683343 44 H 7.998415 6.355023 7.067239 4.609480 3.128838 45 H 4.431603 8.686016 12.661357 7.040522 7.963710 46 H 4.900507 7.444331 10.145076 3.985727 6.049832 47 H 6.774614 10.846697 14.521967 8.507373 9.648246 48 H 7.112147 9.903591 12.408736 6.237582 8.161478 6 7 8 9 10 6 N 0.000000 7 N 5.086074 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607158 10.693263 12.691216 0.000000 10 C 3.226064 2.969901 4.486492 10.375153 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577104 2.425098 3.605136 10.424078 1.545775 13 C 4.665948 3.410363 4.382624 11.816241 1.533407 14 C 3.019354 5.376069 7.007814 10.088343 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516728 4.293475 4.650958 12.916642 2.574844 17 C 5.491902 3.694711 4.702139 12.207958 2.546485 18 C 1.376248 5.983505 7.751196 6.861506 4.433053 19 C 6.846425 5.213528 5.193970 14.212605 3.864356 20 C 6.826895 4.719139 5.237664 13.560920 3.841579 21 C 6.050150 2.196917 1.323096 12.277728 3.593238 22 C 2.313746 6.462273 7.934659 7.770162 4.805989 23 C 7.388677 5.366281 5.446551 14.482745 4.329510 24 C 2.452232 6.701666 8.602788 5.392137 5.542898 25 C 6.395511 1.322852 1.352428 11.736317 4.116249 26 C 3.741236 7.872416 9.663709 4.830544 6.827987 27 C 2.827723 6.519349 8.600110 4.831874 5.607100 28 C 4.875227 8.733955 10.593240 3.508965 7.927545 29 C 4.212376 7.531746 9.628906 3.510028 6.899309 30 C 5.068370 8.585707 10.581500 2.591095 7.963288 31 C 6.462915 9.718763 11.720792 1.162525 9.281028 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960815 2.729207 4.163567 9.448685 2.159093 34 H 4.056046 3.300537 3.916810 11.104342 2.193421 35 H 2.787443 5.284390 7.157582 9.302810 2.826531 36 H 4.057027 5.498811 6.957191 11.052072 2.764093 37 H 3.253373 6.381019 7.967711 10.130441 3.498705 38 H 3.781097 1.923716 4.052783 9.710384 1.932044 39 H 5.263832 3.546747 4.945088 11.505359 2.707554 40 H 7.578889 6.048423 5.746323 15.052528 4.727222 41 H 7.568758 5.297088 5.826749 13.970370 4.711690 42 H 6.400991 3.226019 2.151955 12.884566 4.001867 43 H 3.357589 7.319358 8.675437 7.741404 5.824765 44 H 7.099279 2.102362 2.149127 11.899208 4.950428 45 H 4.104647 8.275021 9.908411 5.631970 7.117397 46 H 2.446318 5.786360 7.947002 5.651977 4.828383 47 H 5.842011 9.678492 11.461790 3.490787 8.905502 48 H 4.841936 7.678467 9.835813 3.492843 7.228852 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903631 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819911 4.485911 17 C 3.567538 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443022 5.903105 4.274508 2.218466 19 C 4.436045 4.400112 2.450218 4.838551 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531227 3.605670 6.109150 5.428923 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176932 6.524523 24 C 4.936744 5.566002 7.039518 5.325342 3.581655 25 C 5.633670 3.474309 4.212112 6.559076 6.142202 26 C 6.166254 6.698397 8.332607 6.601816 4.727230 27 C 5.216368 5.823917 7.054964 5.366516 4.118810 28 C 7.357298 7.827950 9.436253 7.675439 5.974248 29 C 6.578294 7.091333 8.324564 6.637828 5.503837 30 C 7.539263 8.004425 9.437795 7.695815 6.303773 31 C 8.913465 9.327062 10.736871 9.001206 7.714118 32 H 1.094479 2.814512 2.631270 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146780 2.577594 34 H 2.761543 1.089995 2.830885 4.230411 3.119044 35 H 2.164246 4.180702 3.539687 1.090966 2.741553 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408448 2.729444 3.778564 3.744703 39 H 3.756996 3.870880 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426255 5.615284 6.464018 41 H 5.625598 5.710282 3.426299 5.386966 7.024528 42 H 5.083811 2.871087 3.914099 6.384885 5.612516 43 H 4.945662 5.448415 7.188404 5.796433 3.496690 44 H 6.481183 4.457258 5.009816 7.274111 6.979343 45 H 6.352985 6.869384 8.599113 6.911008 4.857617 46 H 4.562621 5.229541 6.210449 4.602963 3.710317 47 H 8.297153 8.727924 10.419695 8.651796 6.871306 48 H 7.041766 7.527662 8.575424 6.965468 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637736 6.811947 0.000000 19 C 1.384556 2.782601 7.996293 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736469 4.287120 6.820676 4.493859 4.968096 22 C 6.653919 7.288710 1.372863 8.006428 8.554768 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912113 7.791933 1.469603 9.262377 9.160180 25 C 4.871494 4.318853 7.248290 5.537534 5.044198 26 C 9.122906 9.148625 2.509623 10.487864 10.513871 27 C 8.113226 7.573744 2.480287 9.413072 8.944091 28 C 10.318472 10.142677 3.778293 11.675640 11.520576 29 C 9.433837 8.741772 3.759709 10.716433 10.101461 30 C 10.463313 9.965839 4.270439 11.784957 11.338935 31 C 11.808583 11.183249 5.698989 13.115601 12.546375 32 H 2.737042 3.851307 4.306125 3.966279 4.817538 33 H 4.135217 4.487856 3.620965 5.466217 5.743500 34 H 2.891719 4.126244 4.777544 4.168834 5.120368 35 H 4.553598 3.838180 4.086077 5.572321 4.988964 36 H 3.356481 2.997683 5.341054 4.137355 3.839468 37 H 4.534306 4.626662 4.294585 5.495208 5.570968 38 H 4.016372 2.898825 4.923687 5.070991 4.218226 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648328 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665857 4.780475 7.093613 4.351198 5.340936 43 H 7.572335 8.327943 2.219235 8.914223 9.580805 44 H 5.757951 4.867453 7.953632 6.318822 5.497746 45 H 9.245018 9.539573 2.743361 10.613044 10.879462 46 H 7.351399 6.614987 2.666938 8.605742 7.973208 47 H 11.249334 11.172310 4.654271 12.615563 12.549181 48 H 9.774633 8.825228 4.627522 11.002002 10.151100 21 22 23 24 25 21 C 0.000000 22 C 6.867314 0.000000 23 C 5.036205 8.844040 0.000000 24 C 7.816105 2.537485 9.796366 0.000000 25 C 2.088504 7.657093 5.589255 7.943993 0.000000 26 C 8.863064 3.026007 11.097043 1.402629 9.064730 27 C 7.977601 3.773730 9.755370 1.402182 7.751326 28 C 9.901539 4.408750 12.200890 2.424060 9.890167 29 C 9.114556 4.955438 10.989123 2.424701 8.696951 30 C 10.019989 5.215677 12.157199 2.801044 9.726782 31 C 11.246994 6.620589 13.427236 4.229613 10.804087 32 H 4.930571 4.211798 4.837611 5.685543 6.023354 33 H 3.203505 3.816093 6.126253 4.646961 3.869982 34 H 2.644977 4.592448 5.110263 6.042230 4.134003 35 H 6.390867 4.862540 5.727407 4.886716 6.512240 36 H 6.128957 5.779473 4.315677 6.388857 6.559181 37 H 6.991043 4.636392 5.931115 5.351703 7.578699 38 H 3.677385 5.656734 5.119684 5.614997 3.141403 39 H 4.677419 7.270704 3.372761 7.413557 4.267014 40 H 5.003098 8.507869 2.161972 9.978245 6.284228 41 H 5.755400 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934023 5.131894 8.204528 3.148262 43 H 7.602780 1.080661 9.815389 2.947048 8.461784 44 H 3.134150 8.477139 6.176378 8.508770 1.081417 45 H 9.016652 2.729468 11.340676 2.164275 9.445080 46 H 7.369839 4.037324 8.850016 2.145964 7.037051 47 H 10.756274 5.069346 13.191307 3.407429 10.805204 48 H 9.440326 5.897362 11.142511 3.408302 8.796385 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805125 6.137532 8.072390 7.516129 8.388234 33 H 5.724754 4.959261 6.826999 6.197002 7.035153 34 H 7.067287 6.504708 8.287838 7.812311 8.621907 35 H 6.224130 4.673018 7.163235 5.859138 7.011343 36 H 7.682960 6.353531 8.740556 7.592815 8.705895 37 H 6.511198 5.540287 7.606911 6.790532 7.733301 38 H 6.937309 5.272653 7.792680 6.348993 7.540693 39 H 8.799835 7.016084 9.685937 8.091636 9.375340 40 H 11.144922 10.237298 12.381629 11.568083 12.580707 41 H 11.211656 9.485827 12.145384 10.565205 11.855809 42 H 9.183134 8.526903 10.302037 9.719824 10.551057 43 H 2.918822 4.319600 4.254083 5.319530 5.296677 44 H 9.628690 8.166218 10.342551 8.990627 10.053520 45 H 1.084976 3.403691 2.130490 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352668 3.259402 0.000000 34 H 9.983735 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498499 4.713487 4.524660 1.776397 37 H 9.041601 2.475765 4.854601 4.871503 1.774394 38 H 8.708387 4.031755 2.590984 3.460235 3.479936 39 H 10.524015 4.309881 4.524474 4.584989 3.530555 40 H 13.938094 4.492687 6.144220 4.648776 6.444186 41 H 13.000189 5.796713 6.597034 6.121139 5.549535 42 H 11.824352 4.890380 3.588091 2.544640 6.823652 43 H 6.630904 5.145045 4.654726 5.372546 5.919681 44 H 11.034055 6.955121 4.763838 5.186170 7.107920 45 H 4.580171 6.837140 5.914361 7.076215 6.693343 46 H 4.596625 5.569429 4.485424 6.007418 3.808826 47 H 2.673788 8.950451 7.708656 9.122328 8.185001 48 H 2.674431 8.045498 6.697153 8.343850 6.072743 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979790 4.813902 0.000000 39 H 3.150832 4.694774 2.413518 0.000000 40 H 4.942845 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768308 2.500100 4.298667 42 H 6.392818 7.164346 4.507441 5.345859 4.639834 43 H 6.815961 5.598578 6.650139 8.331177 9.347677 44 H 7.242558 8.325091 3.665314 4.650118 7.100206 45 H 7.997232 6.729819 7.455332 9.302930 11.181112 46 H 5.517880 4.921018 4.374431 6.001141 9.482343 47 H 9.728433 8.524078 8.818575 10.742199 13.283604 48 H 7.835689 7.198980 6.444935 8.069144 11.911484 41 42 43 44 45 41 H 0.000000 42 H 6.217758 0.000000 43 H 10.472522 7.597205 0.000000 44 H 5.775710 4.165362 9.283983 0.000000 45 H 11.649128 9.214093 2.256006 10.091579 0.000000 46 H 8.468153 7.982834 4.790295 7.426915 4.295988 47 H 13.195831 11.109480 4.703400 11.264611 2.453586 48 H 10.510202 10.134674 6.341532 8.971621 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758333 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334031458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3375 2812. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 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 0.000000579 -0.000002803 -0.000001939 2 9 0.000000404 -0.000001993 -0.000000365 3 9 -0.000000255 0.000001262 0.000000419 4 8 -0.000000257 0.000001291 0.000000552 5 7 0.000000123 -0.000000840 0.000002617 6 7 0.000000055 -0.000000258 -0.000001364 7 7 -0.000000168 0.000000297 0.000003403 8 7 -0.000000094 -0.000000848 0.000004816 9 7 -0.000000425 0.000002056 -0.000000699 10 6 -0.000000003 0.000000076 0.000000182 11 6 0.000000085 -0.000000338 -0.000001342 12 6 0.000000160 -0.000001104 0.000001292 13 6 -0.000000117 0.000000401 0.000000086 14 6 -0.000000088 0.000000897 -0.000002467 15 6 0.000000316 -0.000000868 -0.000001435 16 6 0.000000149 -0.000000678 0.000000071 17 6 -0.000000358 0.000001732 0.000000604 18 6 0.000000049 -0.000001088 -0.000001569 19 6 0.000000148 -0.000000407 0.000000153 20 6 -0.000000384 0.000002076 0.000000643 21 6 0.000000255 -0.000001629 0.000003611 22 6 0.000000581 -0.000002455 -0.000001691 23 6 -0.000000271 0.000001026 0.000000154 24 6 0.000000160 -0.000000405 -0.000001313 25 6 -0.000000134 0.000000176 0.000004706 26 6 0.000000428 -0.000001183 -0.000001552 27 6 -0.000000163 0.000001062 -0.000001087 28 6 0.000000168 -0.000000540 -0.000001457 29 6 -0.000000247 0.000001647 -0.000000713 30 6 -0.000000180 0.000000877 -0.000001033 31 6 -0.000000270 0.000001507 -0.000000841 32 1 0.000000289 -0.000001150 -0.000001735 33 1 0.000000192 -0.000001295 0.000001266 34 1 0.000000396 -0.000002164 0.000000907 35 1 -0.000000287 0.000001788 -0.000002111 36 1 -0.000000182 0.000001387 -0.000002376 37 1 -0.000000026 0.000000630 -0.000003530 38 1 -0.000000326 0.000001349 0.000001615 39 1 -0.000000540 0.000002563 0.000000794 40 1 0.000000210 -0.000001245 -0.000000179 41 1 -0.000000657 0.000003128 0.000000871 42 1 0.000000397 -0.000002573 0.000003262 43 1 0.000000747 -0.000003337 -0.000001964 44 1 -0.000000384 0.000001069 0.000005459 45 1 0.000000499 -0.000002280 -0.000001960 46 1 -0.000000299 0.000001588 -0.000000679 47 1 0.000000266 -0.000001148 -0.000001676 48 1 -0.000000541 0.000002745 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005459 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 9.09D-13 DEPred=-1.64D-12 R=-5.56D-01 Trust test=-5.56D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.15825945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 -0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 -0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 -0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 -0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 -0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00000 0.00000 3.13384 D5 -2.80664 0.00000 0.00000 -0.00000 -0.00000 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00000 -0.00000 -0.72664 D7 1.39527 -0.00000 0.00000 -0.00000 -0.00000 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00000 0.00000 -0.91896 D31 1.24783 0.00000 0.00000 0.00000 0.00000 1.24784 D32 -2.98658 -0.00000 0.00000 0.00000 0.00000 -2.98658 D33 -2.98954 -0.00000 0.00000 0.00000 0.00000 -2.98953 D34 -0.82274 -0.00000 0.00000 0.00000 0.00000 -0.82274 D35 1.22603 -0.00000 0.00000 0.00000 0.00000 1.22603 D36 1.17757 -0.00000 0.00000 0.00000 0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 0.00000 0.00000 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00000 0.00000 -0.89005 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 -0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97612 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02315 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06352 -0.00000 0.00000 0.00001 0.00001 1.06352 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02598 D63 1.92544 -0.00000 0.00000 0.00001 0.00001 1.92545 D64 -1.24355 -0.00000 0.00000 0.00001 0.00001 -1.24354 D65 -2.17936 -0.00000 0.00000 0.00001 0.00001 -2.17935 D66 0.93483 0.00000 0.00000 0.00001 0.00001 0.93484 D67 -0.11275 0.00000 0.00000 0.00001 0.00001 -0.11274 D68 3.00145 0.00000 0.00000 0.00001 0.00001 3.00146 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D89 -3.05332 -0.00000 0.00000 -0.00004 -0.00004 -3.05336 D90 0.08878 -0.00000 0.00000 -0.00004 -0.00004 0.08874 D91 0.09217 -0.00000 0.00000 -0.00005 -0.00005 0.09213 D92 -3.04891 -0.00000 0.00000 -0.00005 -0.00005 -3.04896 D93 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13706 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01130 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00403 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 -0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00552 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.548550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704307 2.570910 2 9 0 -3.564818 -1.109983 1.739311 3 9 0 -6.999555 -1.094712 -1.432809 4 8 0 -0.861948 0.278063 -1.256855 5 7 0 -2.124827 2.034345 0.723239 6 7 0 1.547881 -1.024381 0.235677 7 7 0 -1.821420 2.733844 -0.390119 8 7 0 -3.503548 3.733393 0.726735 9 7 0 8.642970 0.946366 -1.673439 10 6 0 -1.552119 -0.212996 -0.137305 11 6 0 -0.886022 -1.565481 0.263586 12 6 0 -1.425652 0.802109 1.021570 13 6 0 -3.028448 -0.454667 -0.474034 14 6 0 -0.803088 -2.517109 -0.931042 15 6 0 0.477276 -1.386086 0.874171 16 6 0 -3.962272 -0.887625 0.467559 17 6 0 -3.505742 -0.250981 -1.770247 18 6 0 2.648433 -0.970094 1.060236 19 6 0 -5.297762 -1.109801 0.177563 20 6 0 -4.837590 -0.460815 -2.112652 21 6 0 -3.129630 2.640724 1.372369 22 6 0 2.400713 -1.306964 2.367870 23 6 0 -5.712834 -0.887131 -1.126572 24 6 0 3.943315 -0.567492 0.493731 25 6 0 -2.678045 3.740845 -0.344504 26 6 0 5.121876 -0.592187 1.253831 27 6 0 4.010143 -0.145554 -0.841790 28 6 0 6.330821 -0.203657 0.702324 29 6 0 5.214318 0.244622 -1.404742 30 6 0 6.383946 0.218555 -0.633786 31 6 0 7.629336 0.619730 -1.207262 32 1 0 -1.530005 -2.010460 1.028546 33 1 0 -0.367214 1.031174 1.170260 34 1 0 -1.840315 0.404084 1.947701 35 1 0 -0.145410 -2.104234 -1.697332 36 1 0 -1.793422 -2.677830 -1.364723 37 1 0 -0.405326 -3.484085 -0.612469 38 1 0 -1.056709 1.232904 -1.319141 39 1 0 -2.797722 0.074435 -2.524080 40 1 0 -5.986096 -1.444424 0.944388 41 1 0 -5.196007 -0.299711 -3.123035 42 1 0 -3.543967 2.261823 2.296371 43 1 0 3.083539 -1.339332 3.204847 44 1 0 -2.698147 4.503508 -1.110927 45 1 0 5.101909 -0.923624 2.286751 46 1 0 3.099330 -0.127628 -1.429643 47 1 0 7.236891 -0.227360 1.298245 48 1 0 5.255683 0.571001 -2.438512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601775 4.267222 6.291716 0.000000 5 N 5.064541 3.604549 6.180818 2.932604 0.000000 6 N 2.560083 5.329909 8.709045 3.119502 4.804405 7 N 5.922102 4.727463 6.523659 2.775370 1.349415 8 N 7.145115 4.948470 6.340055 4.780375 2.188069 9 N 9.346512 12.841554 15.776960 9.537485 11.084819 10 C 3.853960 2.894344 5.668361 1.403876 2.473675 11 C 2.831237 3.092117 6.361971 2.389765 3.834667 12 C 3.662123 2.957579 6.378895 2.404914 1.447844 13 C 5.010135 2.369816 4.135045 2.417317 2.906058 14 C 3.915725 4.091203 6.377397 2.814713 5.019898 15 C 1.747557 4.142852 7.830074 3.017314 4.300357 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249766 3.613637 3.610052 2.744650 3.653370 18 C 2.535651 6.251816 9.965665 4.387435 5.650154 19 C 6.530189 2.332842 2.342995 4.864172 4.500103 20 C 7.395311 4.108405 2.353318 4.133287 4.650503 21 C 5.946310 3.793658 6.066204 4.199687 1.341154 22 C 1.711045 6.001787 10.141758 5.127953 5.860860 23 C 7.489515 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630060 11.123665 5.183635 6.606405 25 C 7.063506 5.353427 6.575901 4.015154 2.087647 26 C 4.700494 8.715644 12.425766 6.547292 7.726248 27 C 4.971127 8.060536 11.066330 4.908055 6.696203 28 C 6.074675 9.991017 13.529659 7.470365 8.746832 29 C 6.288427 9.423017 12.287119 6.078157 7.848214 30 C 6.761768 10.313802 13.471496 7.272877 8.805557 31 C 8.186359 11.703985 14.730738 8.498300 10.043489 32 H 2.768738 2.335917 6.067359 3.302529 4.099691 33 H 3.269608 3.890120 7.435274 2.588982 2.072531 34 H 3.396706 2.304286 6.347598 3.352949 2.058642 35 H 4.379221 4.948878 6.933139 2.526417 5.187012 36 H 4.785419 3.902693 5.441941 3.101062 5.164689 37 H 3.825401 4.598871 7.061580 3.844151 5.932442 38 H 5.198061 4.597157 6.383427 0.976490 2.440185 39 H 6.457647 4.490856 4.495906 2.322617 3.852157 40 H 6.933466 2.570281 2.607770 5.836894 5.201936 41 H 8.350780 5.192275 2.596473 4.754000 5.447365 42 H 5.850987 3.417576 6.092143 4.873802 2.130833 43 H 2.446576 6.811831 11.101192 6.171678 6.683349 44 H 7.998428 6.355018 7.067234 4.609480 3.128838 45 H 4.431604 8.685998 12.661352 7.040510 7.963659 46 H 4.900508 7.444337 10.145084 3.985744 6.049863 47 H 6.774614 10.846680 14.521961 8.507360 9.648197 48 H 7.112148 9.903592 12.408743 6.237590 8.161493 6 7 8 9 10 6 N 0.000000 7 N 5.086066 0.000000 8 N 6.956615 2.253001 0.000000 9 N 7.607157 10.693243 12.691188 0.000000 10 C 3.226060 2.969899 4.486493 10.375146 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577093 2.425098 3.605136 10.424060 1.545775 13 C 4.665946 3.410360 4.382626 11.816237 1.533408 14 C 3.019359 5.376068 7.007816 10.088350 2.549511 15 C 1.297960 4.884287 6.486738 8.866182 2.552972 16 C 5.516725 4.293471 4.650958 12.916637 2.574844 17 C 5.491902 3.694709 4.702144 12.207957 2.546485 18 C 1.376248 5.983500 7.751186 6.861506 4.433051 19 C 6.846423 5.213523 5.193970 14.212601 3.864356 20 C 6.826896 4.719136 5.237668 13.560920 3.841580 21 C 6.050139 2.196917 1.323096 12.277699 3.593240 22 C 2.313746 6.462278 7.934660 7.770163 4.805991 23 C 7.388677 5.366277 5.446553 14.482744 4.329510 24 C 2.452232 6.701655 8.602771 5.392137 5.542893 25 C 6.395502 1.322853 1.352428 11.736293 4.116248 26 C 3.741239 7.872383 9.663664 4.830544 6.827976 27 C 2.827721 6.519361 8.600119 4.831874 5.607103 28 C 4.875228 8.733921 10.593194 3.508965 7.927534 29 C 4.212374 7.531753 9.628910 3.510028 6.899310 30 C 5.068370 8.585691 10.581476 2.591095 7.963282 31 C 6.462915 9.718744 11.720765 1.162525 9.281021 32 H 3.327819 4.960439 6.080938 10.933113 2.142562 33 H 2.960801 2.729209 4.163567 9.448663 2.159093 34 H 4.056035 3.300536 3.916810 11.104323 2.193421 35 H 2.787444 5.284393 7.157589 9.302814 2.826534 36 H 4.057029 5.498805 6.957191 11.052076 2.764090 37 H 3.253385 6.381019 7.967712 10.130460 3.498705 38 H 3.781096 1.923717 4.052786 9.710376 1.932044 39 H 5.263833 3.546747 4.945095 11.505359 2.707553 40 H 7.578887 6.048418 5.746322 15.052524 4.727223 41 H 7.568760 5.297086 5.826755 13.970373 4.711690 42 H 6.400978 3.226019 2.151955 12.884535 4.001870 43 H 3.357589 7.319369 8.675442 7.741405 5.824768 44 H 7.099272 2.102362 2.149127 11.899185 4.950427 45 H 4.104652 8.274974 9.908347 5.631969 7.117382 46 H 2.446313 5.786399 7.947039 5.651977 4.828395 47 H 5.842014 9.678445 11.461728 3.490787 8.905487 48 H 4.841934 7.678489 9.835834 3.492842 7.228857 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068347 0.000000 15 C 1.504519 2.903629 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819915 4.485910 17 C 3.567537 3.637309 1.396232 3.625457 4.913842 18 C 3.671717 4.443014 5.903103 4.274511 2.218466 19 C 4.436045 4.400111 2.450218 4.838555 5.823458 20 C 4.741486 4.802046 2.440923 4.679931 6.166445 21 C 4.894420 2.531226 3.605674 6.109153 5.428920 22 C 3.911198 4.571847 6.186972 4.755166 2.436597 23 C 5.068611 5.084090 2.796205 5.176936 6.524522 24 C 4.936744 5.565989 7.039515 5.325347 3.581655 25 C 5.633669 3.474309 4.212111 6.559077 6.142202 26 C 6.166257 6.698368 8.332599 6.601832 4.727232 27 C 5.216367 5.823921 7.054967 5.366510 4.118809 28 C 7.357300 7.827921 9.436245 7.675454 5.974249 29 C 6.578293 7.091332 8.324566 6.637825 5.503836 30 C 7.539264 8.004409 9.437791 7.695822 6.303773 31 C 8.913465 9.327045 10.736867 9.001213 7.714118 32 H 1.094479 2.814512 2.631268 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146778 2.577592 34 H 2.761541 1.089995 2.830886 4.230411 3.119040 35 H 2.164246 4.180703 3.539694 1.090966 2.741550 36 H 2.170734 4.235520 2.694638 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718581 38 H 3.219490 2.408450 2.729442 3.778563 3.744708 39 H 3.756995 3.870882 2.129759 3.637643 4.940329 40 H 5.146738 5.084341 3.426256 5.615289 6.464017 41 H 5.625598 5.710283 3.426299 5.386968 7.024529 42 H 5.083812 2.871087 3.914106 6.384889 5.612512 43 H 4.945661 5.448419 7.188405 5.796429 3.496690 44 H 6.481182 4.457257 5.009813 7.274110 6.979344 45 H 6.352990 6.869344 8.599102 6.911032 4.857621 46 H 4.562617 5.229562 6.210459 4.602943 3.710315 47 H 8.297156 8.727887 10.419684 8.651816 6.871308 48 H 7.041763 7.527670 8.575429 6.965457 6.134918 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637732 6.811947 0.000000 19 C 1.384556 2.782601 7.996290 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736472 4.287126 6.820663 4.493862 4.968103 22 C 6.653917 7.288712 1.372863 8.006425 8.554769 23 C 2.367640 2.385427 8.642905 1.386591 1.385696 24 C 7.912109 7.791933 1.469604 9.262374 9.160181 25 C 4.871490 4.318854 7.248284 5.537530 5.044198 26 C 9.122897 9.148621 2.509624 10.487856 10.513869 27 C 8.113228 7.573749 2.480287 9.413074 8.944097 28 C 10.318463 10.142672 3.778294 11.675633 11.520573 29 C 9.433837 8.741776 3.759709 10.716434 10.101466 30 C 10.463308 9.965838 4.270440 11.784953 11.338935 31 C 11.808578 11.183248 5.698989 13.115597 12.546376 32 H 2.737040 3.851304 4.306125 3.966277 4.817535 33 H 4.135216 4.487857 3.620954 5.466216 5.743501 34 H 2.891718 4.126245 4.777533 4.168834 5.120369 35 H 4.553605 3.838189 4.086075 5.572330 4.988975 36 H 3.356486 2.997680 5.341055 4.137361 3.839468 37 H 4.534305 4.626660 4.294594 5.495207 5.570967 38 H 4.016371 2.898823 4.923689 5.070988 4.218223 39 H 3.351364 1.084183 6.602952 3.866715 2.148680 40 H 2.152501 3.865968 8.648324 1.083420 3.410580 41 H 3.841888 2.165504 8.915403 3.400080 1.084108 42 H 3.665864 4.780484 7.093598 4.351206 5.340947 43 H 7.572333 8.327946 2.219236 8.914221 9.580807 44 H 5.757946 4.867451 7.953627 6.318816 5.497743 45 H 9.245005 9.539567 2.743363 10.613034 10.879457 46 H 7.351407 6.614998 2.666937 8.605749 7.973218 47 H 11.249322 11.172303 4.654272 12.615552 12.549176 48 H 9.774637 8.825236 4.627522 11.002006 10.151107 21 22 23 24 25 21 C 0.000000 22 C 6.867311 0.000000 23 C 5.036210 8.844039 0.000000 24 C 7.816086 2.537486 9.796365 0.000000 25 C 2.088503 7.657098 5.589252 7.943980 0.000000 26 C 8.863020 3.026006 11.097038 1.402629 9.064691 27 C 7.977607 3.773732 9.755374 1.402182 7.751339 28 C 9.901494 4.408749 12.200886 2.424060 9.890127 29 C 9.114555 4.955440 10.989126 2.424702 8.696958 30 C 10.019965 5.215677 12.157198 2.801044 9.726762 31 C 11.246967 6.620590 13.427235 4.229613 10.804065 32 H 4.930571 4.211797 4.837609 5.685544 6.023352 33 H 3.203504 3.816095 6.126253 4.646944 3.869983 34 H 2.644976 4.592445 5.110264 6.042216 4.134002 35 H 6.390873 4.862535 5.727418 4.886717 6.512245 36 H 6.128960 5.779472 4.315682 6.388861 6.559177 37 H 6.991044 4.636392 5.931113 5.351717 7.578699 38 H 3.677388 5.656743 5.119681 5.614995 3.141404 39 H 4.677426 7.270707 3.372761 7.413558 4.267018 40 H 5.003100 8.507865 2.161972 9.978242 6.284224 41 H 5.755408 9.427340 2.144303 9.832594 5.512392 42 H 1.081213 6.934016 5.131904 8.204506 3.148261 43 H 7.602782 1.080661 9.815388 2.947049 8.461793 44 H 3.134150 8.477145 6.176373 8.508759 1.081417 45 H 9.016591 2.729466 11.340669 2.164276 9.445024 46 H 7.369870 4.037326 8.850024 2.145964 7.037093 47 H 10.756215 5.069345 13.191301 3.407429 10.805149 48 H 9.440341 5.897365 11.142518 3.408303 8.796410 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451942 1.428570 32 H 6.805128 6.137530 8.072393 7.516127 8.388234 33 H 5.724718 4.959264 6.826965 6.197000 7.035133 34 H 7.067257 6.504709 8.287809 7.812308 8.621889 35 H 6.224142 4.673008 7.163246 5.859130 7.011346 36 H 7.682974 6.353523 8.740569 7.592809 8.705899 37 H 6.511230 5.540285 7.606942 6.790534 7.733319 38 H 6.937295 5.272665 7.792664 6.349000 7.540687 39 H 8.799832 7.016091 9.685934 8.091642 9.375341 40 H 11.144914 10.237300 12.381621 11.568084 12.580703 41 H 11.211655 9.485834 12.145384 10.565211 11.855812 42 H 9.183088 8.526905 10.301990 9.719820 10.551029 43 H 2.918819 4.319603 4.254082 5.319534 5.296679 44 H 9.628652 8.166233 10.342511 8.990636 10.053502 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352647 3.259402 0.000000 34 H 9.983716 2.602145 1.779799 0.000000 35 H 8.252686 3.058808 4.254769 4.738210 0.000000 36 H 9.984341 2.498502 4.713483 4.524661 1.776397 37 H 9.041619 2.475763 4.854600 4.871501 1.774394 38 H 8.708379 4.031755 2.590988 3.460237 3.479940 39 H 10.524016 4.309878 4.524475 4.584990 3.530563 40 H 13.938089 4.492686 6.144220 4.648776 6.444195 41 H 13.000192 5.796711 6.597035 6.121140 5.549546 42 H 11.824323 4.890381 3.588089 2.544640 6.823658 43 H 6.630905 5.145044 4.654733 5.372546 5.919674 44 H 11.034034 6.955119 4.763839 5.186170 7.107924 45 H 4.580170 6.837146 5.914313 7.076174 6.693363 46 H 4.596624 5.569424 4.485448 6.007434 3.808800 47 H 2.673788 8.950455 7.708613 9.122291 8.185017 48 H 2.674431 8.045495 6.697161 8.343855 6.072728 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979782 4.813903 0.000000 39 H 3.150824 4.694772 2.413515 0.000000 40 H 4.942854 6.142395 6.049009 4.950044 0.000000 41 H 4.508292 6.276448 4.768305 2.500100 4.298667 42 H 6.392824 7.164347 4.507445 5.345868 4.639841 43 H 6.815959 5.598575 6.650151 8.331181 9.347673 44 H 7.242552 8.325090 3.665314 4.650119 7.100199 45 H 7.997255 6.729864 7.455310 9.302924 11.181101 46 H 5.517859 4.920995 4.374461 6.001154 9.482349 47 H 9.728451 8.524117 8.818553 10.742193 13.283594 48 H 7.835676 7.198971 6.444951 8.069153 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217769 0.000000 43 H 10.472524 7.597202 0.000000 44 H 5.775708 4.165362 9.283995 0.000000 45 H 11.649125 9.214029 2.255999 10.091524 0.000000 46 H 8.468164 7.982860 4.790300 7.426960 4.295989 47 H 13.195829 11.109419 4.703398 11.264555 2.453585 48 H 10.510211 10.134685 6.341536 8.971650 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335285072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3065 358. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000683 -0.000002565 -0.000001776 2 9 0.000000407 -0.000002007 -0.000000296 3 9 -0.000000287 0.000001277 0.000000356 4 8 -0.000000342 0.000001283 0.000000625 5 7 0.000000015 -0.000000899 0.000002895 6 7 0.000000179 -0.000000129 -0.000001285 7 7 -0.000000210 0.000000410 0.000003397 8 7 0.000000279 -0.000001030 0.000004822 9 7 -0.000000311 0.000002055 -0.000000738 10 6 -0.000000061 0.000000077 0.000000197 11 6 0.000000148 -0.000000318 -0.000001535 12 6 0.000000229 -0.000001251 0.000001151 13 6 -0.000000001 0.000000342 0.000000559 14 6 -0.000000155 0.000001038 -0.000002331 15 6 0.000000026 -0.000001121 -0.000001562 16 6 0.000000130 -0.000000617 -0.000000200 17 6 -0.000000360 0.000001780 0.000000497 18 6 0.000000684 -0.000001004 -0.000001285 19 6 -0.000000084 -0.000000366 -0.000000239 20 6 -0.000000504 0.000002050 0.000000569 21 6 0.000000092 -0.000001570 0.000003489 22 6 0.000000468 -0.000002518 -0.000002047 23 6 -0.000000078 0.000000902 0.000000728 24 6 0.000000059 -0.000000441 -0.000001395 25 6 -0.000000310 0.000000403 0.000004483 26 6 -0.000000006 -0.000001187 -0.000001765 27 6 -0.000000185 0.000000910 -0.000000512 28 6 0.000000130 -0.000000573 -0.000001491 29 6 -0.000000376 0.000001677 -0.000000795 30 6 -0.000000080 0.000000844 -0.000000950 31 6 -0.000000264 0.000001577 -0.000000886 32 1 0.000000267 -0.000001221 -0.000001718 33 1 0.000000260 -0.000001254 0.000001282 34 1 0.000000401 -0.000002172 0.000000931 35 1 -0.000000277 0.000001779 -0.000002138 36 1 -0.000000224 0.000001342 -0.000002412 37 1 0.000000033 0.000000588 -0.000003556 38 1 -0.000000292 0.000001326 0.000001690 39 1 -0.000000521 0.000002600 0.000000698 40 1 0.000000326 -0.000001213 -0.000000208 41 1 -0.000000621 0.000003142 0.000000864 42 1 0.000000421 -0.000002642 0.000003235 43 1 0.000000657 -0.000003334 -0.000002040 44 1 -0.000000392 0.000001080 0.000005480 45 1 0.000000542 -0.000002308 -0.000001977 46 1 -0.000000302 0.000001655 -0.000000733 47 1 0.000000312 -0.000001188 -0.000001677 48 1 -0.000000507 0.000002790 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001494 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 0.000000067 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= -1.09D-11 DEPred=-6.55D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.07337025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29647 0.70353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 -0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 -0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 0.00000 -0.00000 0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 0.00000 -0.00000 2.89048 R20 2.84313 0.00000 -0.00000 0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 -0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 0.00000 2.63850 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 -0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 -0.00000 0.00000 2.61620 R44 2.05031 -0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 -0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 -0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 -0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 -0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 0.00000 1.91986 A19 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 -0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 -0.00000 0.00000 2.14740 A28 2.10597 0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 -0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 -0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 -0.00000 -0.00000 2.19076 A39 2.08241 -0.00000 -0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 -0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 -0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 -0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 0.00000 -0.00000 2.12178 A53 2.09453 0.00000 0.00000 -0.00000 0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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2.07301 0.00000 0.00000 -0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 0.00000 -0.00000 0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 -0.00000 0.00000 2.09254 A78 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 -0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80664 D6 -0.72664 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.839084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704282 2.570919 2 9 0 -3.564820 -1.109985 1.739310 3 9 0 -6.999550 -1.094725 -1.432818 4 8 0 -0.861947 0.278067 -1.256850 5 7 0 -2.124836 2.034347 0.723238 6 7 0 1.547884 -1.024379 0.235680 7 7 0 -1.821425 2.733847 -0.390118 8 7 0 -3.503561 3.733391 0.726727 9 7 0 8.642975 0.946347 -1.673447 10 6 0 -1.552120 -0.212993 -0.137301 11 6 0 -0.886020 -1.565477 0.263592 12 6 0 -1.425658 0.802113 1.021573 13 6 0 -3.028447 -0.454668 -0.474033 14 6 0 -0.803084 -2.517106 -0.931035 15 6 0 0.477278 -1.386077 0.874176 16 6 0 -3.962272 -0.887628 0.467557 17 6 0 -3.505739 -0.250983 -1.770247 18 6 0 2.648436 -0.970087 1.060239 19 6 0 -5.297761 -1.109808 0.177558 20 6 0 -4.837586 -0.460821 -2.112655 21 6 0 -3.129644 2.640723 1.372362 22 6 0 2.400714 -1.306945 2.367875 23 6 0 -5.712831 -0.887140 -1.126577 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678053 3.740846 -0.344508 26 6 0 5.121884 -0.592217 1.253821 27 6 0 4.010141 -0.145528 -0.841782 28 6 0 6.330829 -0.203692 0.702312 29 6 0 5.214316 0.244643 -1.404736 30 6 0 6.383950 0.218547 -0.633790 31 6 0 7.629340 0.619717 -1.207268 32 1 0 -1.530002 -2.010456 1.028552 33 1 0 -0.367222 1.031182 1.170266 34 1 0 -1.840323 0.404089 1.947704 35 1 0 -0.145410 -2.104228 -1.697327 36 1 0 -1.793419 -2.677833 -1.364713 37 1 0 -0.405316 -3.484079 -0.612462 38 1 0 -1.056708 1.232908 -1.319136 39 1 0 -2.797719 0.074435 -2.524079 40 1 0 -5.986096 -1.444434 0.944383 41 1 0 -5.196001 -0.299718 -3.123038 42 1 0 -3.543985 2.261821 2.296363 43 1 0 3.083539 -1.339303 3.204853 44 1 0 -2.698153 4.503509 -1.110930 45 1 0 5.101921 -0.923678 2.286734 46 1 0 3.099323 -0.127579 -1.429628 47 1 0 7.236905 -0.227419 1.298225 48 1 0 5.255677 0.571042 -2.438500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433140 0.000000 3 F 8.742973 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064533 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804413 7 N 5.922093 4.727466 6.523662 2.775370 1.349415 8 N 7.145107 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841561 15.776960 9.537489 11.084836 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010134 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091200 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223597 1.350839 3.588785 3.734225 3.461139 17 C 6.249764 3.613637 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387434 5.650160 19 C 6.530190 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793658 6.066200 4.199685 1.341154 22 C 1.711045 6.001791 10.141759 5.127949 5.860859 23 C 7.489516 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630066 11.123665 5.183636 6.606415 25 C 7.063496 5.353430 6.575903 4.015152 2.087647 26 C 4.700494 8.715654 12.425769 6.547298 7.726274 27 C 4.971127 8.060537 11.066327 4.908050 6.696199 28 C 6.074675 9.991027 13.529662 7.470371 8.746858 29 C 6.288426 9.423018 12.287116 6.078155 7.848214 30 C 6.761767 10.313808 13.471496 7.272879 8.805572 31 C 8.186359 11.703992 14.730738 8.498303 10.043505 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269597 3.890121 7.435274 2.588982 2.072530 34 H 3.396701 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948875 6.933131 2.526415 5.187009 36 H 4.785422 3.902688 5.441937 3.101067 5.164690 37 H 3.825408 4.598871 7.061581 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933468 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850983 3.417575 6.092136 4.873800 2.130833 43 H 2.446576 6.811834 11.101194 6.171673 6.683345 44 H 7.998418 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686011 12.661356 7.040519 7.963695 46 H 4.900507 7.444333 10.145079 3.985732 6.049842 47 H 6.774614 10.846692 14.521965 8.507369 9.648232 48 H 7.112147 9.903591 12.408738 6.237585 8.161484 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693258 12.691209 0.000000 10 C 3.226063 2.969900 4.486493 10.375151 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424074 1.545775 13 C 4.665948 3.410362 4.382624 11.816240 1.533407 14 C 3.019355 5.376069 7.007815 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916641 2.574844 17 C 5.491902 3.694710 4.702141 12.207957 2.546485 18 C 1.376248 5.983504 7.751193 6.861506 4.433053 19 C 6.846424 5.213526 5.193970 14.212604 3.864356 20 C 6.826895 4.719138 5.237665 13.560920 3.841579 21 C 6.050147 2.196917 1.323096 12.277720 3.593238 22 C 2.313746 6.462274 7.934660 7.770163 4.805989 23 C 7.388677 5.366280 5.446551 14.482745 4.329510 24 C 2.452232 6.701663 8.602783 5.392137 5.542896 25 C 6.395509 1.322852 1.352428 11.736311 4.116249 26 C 3.741237 7.872407 9.663696 4.830544 6.827984 27 C 2.827723 6.519353 8.600114 4.831874 5.607102 28 C 4.875227 8.733945 10.593227 3.508965 7.927542 29 C 4.212375 7.531749 9.628908 3.510028 6.899309 30 C 5.068370 8.585703 10.581494 2.591095 7.963286 31 C 6.462915 9.718758 11.720785 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960812 2.729208 4.163567 9.448679 2.159093 34 H 4.056043 3.300537 3.916810 11.104337 2.193421 35 H 2.787443 5.284391 7.157584 9.302811 2.826532 36 H 4.057028 5.498810 6.957191 11.052073 2.764092 37 H 3.253377 6.381019 7.967711 10.130446 3.498705 38 H 3.781097 1.923717 4.052784 9.710382 1.932044 39 H 5.263832 3.546747 4.945090 11.505359 2.707553 40 H 7.578888 6.048422 5.746323 15.052527 4.727222 41 H 7.568759 5.297088 5.826750 13.970371 4.711690 42 H 6.400988 3.226019 2.151955 12.884558 4.001868 43 H 3.357589 7.319361 8.675438 7.741404 5.824766 44 H 7.099277 2.102362 2.149127 11.899202 4.950428 45 H 4.104649 8.275007 9.908392 5.631970 7.117392 46 H 2.446316 5.786372 7.947014 5.651977 4.828387 47 H 5.842012 9.678478 11.461772 3.490787 8.905498 48 H 4.841935 7.678475 9.835821 3.492843 7.228853 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671718 4.443020 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802045 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571847 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176933 6.524523 24 C 4.936744 5.565998 7.039517 5.325343 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698389 8.332605 6.601821 4.727231 27 C 5.216368 5.823919 7.054965 5.366514 4.118810 28 C 7.357299 7.827942 9.436251 7.675443 5.974248 29 C 6.578293 7.091333 8.324565 6.637827 5.503836 30 C 7.539263 8.004421 9.437794 7.695817 6.303773 31 C 8.913465 9.327058 10.736870 9.001208 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718579 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384886 5.612515 43 H 4.945662 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352987 6.869373 8.599110 6.911015 4.857618 46 H 4.562619 5.229548 6.210452 4.602956 3.710316 47 H 8.297154 8.727913 10.419692 8.651802 6.871307 48 H 7.041765 7.527665 8.575425 6.965464 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811947 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820672 4.493860 4.968098 22 C 6.653918 7.288711 1.372863 8.006427 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791933 1.469603 9.262376 9.160180 25 C 4.871493 4.318854 7.248289 5.537533 5.044198 26 C 9.122904 9.148624 2.509623 10.487862 10.513870 27 C 8.113227 7.573745 2.480287 9.413072 8.944093 28 C 10.318470 10.142675 3.778293 11.675638 11.520575 29 C 9.433837 8.741773 3.759709 10.716434 10.101463 30 C 10.463312 9.965839 4.270439 11.784956 11.338935 31 C 11.808582 11.183249 5.698989 13.115600 12.546375 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620963 5.466217 5.743500 34 H 2.891718 4.126244 4.777542 4.168834 5.120368 35 H 4.553600 3.838182 4.086077 5.572323 4.988967 36 H 3.356482 2.997682 5.341054 4.137357 3.839468 37 H 4.534306 4.626661 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602951 3.866716 2.148680 40 H 2.152500 3.865968 8.648327 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665859 4.780477 7.093609 4.351201 5.340939 43 H 7.572334 8.327944 2.219235 8.914223 9.580806 44 H 5.757950 4.867452 7.953631 6.318821 5.497745 45 H 9.245015 9.539571 2.743362 10.613041 10.879460 46 H 7.351402 6.614990 2.666938 8.605744 7.973211 47 H 11.249331 11.172308 4.654271 12.615560 12.549179 48 H 9.774634 8.825231 4.627522 11.002003 10.151102 21 22 23 24 25 21 C 0.000000 22 C 6.867313 0.000000 23 C 5.036206 8.844040 0.000000 24 C 7.816100 2.537485 9.796365 0.000000 25 C 2.088504 7.657095 5.589254 7.943990 0.000000 26 C 8.863051 3.026007 11.097041 1.402629 9.064719 27 C 7.977604 3.773731 9.755371 1.402182 7.751331 28 C 9.901526 4.408750 12.200889 2.424060 9.890156 29 C 9.114557 4.955439 10.989124 2.424701 8.696954 30 C 10.019983 5.215677 12.157199 2.801044 9.726777 31 C 11.246987 6.620590 13.427236 4.229613 10.804081 32 H 4.930571 4.211798 4.837611 5.685544 6.023354 33 H 3.203505 3.816094 6.126253 4.646956 3.869982 34 H 2.644976 4.592448 5.110263 6.042227 4.134002 35 H 6.390869 4.862539 5.727410 4.886716 6.512241 36 H 6.128958 5.779473 4.315678 6.388858 6.559180 37 H 6.991044 4.636392 5.931114 5.351707 7.578699 38 H 3.677386 5.656737 5.119683 5.614996 3.141403 39 H 4.677421 7.270704 3.372761 7.413557 4.267015 40 H 5.003098 8.507868 2.161972 9.978245 6.284227 41 H 5.755403 9.427339 2.144303 9.832592 5.512391 42 H 1.081213 6.934021 5.131897 8.204522 3.148262 43 H 7.602781 1.080661 9.815389 2.947049 8.461787 44 H 3.134150 8.477141 6.176376 8.508767 1.081417 45 H 9.016634 2.729468 11.340674 2.164275 9.445063 46 H 7.369849 4.037324 8.850018 2.145964 7.037065 47 H 10.756257 5.069346 13.191305 3.407429 10.805188 48 H 9.440332 5.897363 11.142513 3.408302 8.796394 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137531 8.072391 7.516128 8.388234 33 H 5.724744 4.959263 6.826989 6.197002 7.035148 34 H 7.067279 6.504709 8.287830 7.812311 8.621902 35 H 6.224134 4.673014 7.163238 5.859135 7.011343 36 H 7.682964 6.353529 8.740559 7.592813 8.705896 37 H 6.511207 5.540286 7.606920 6.790532 7.733306 38 H 6.937305 5.272657 7.792675 6.348995 7.540691 39 H 8.799834 7.016086 9.685936 8.091638 9.375340 40 H 11.144920 10.237299 12.381627 11.568084 12.580706 41 H 11.211655 9.485829 12.145384 10.565207 11.855810 42 H 9.183121 8.526904 10.302024 9.719824 10.551050 43 H 2.918821 4.319601 4.254083 5.319531 5.296678 44 H 9.628679 8.166223 10.342539 8.990630 10.053515 45 H 1.084976 3.403691 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352663 3.259402 0.000000 34 H 9.983730 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254772 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524660 1.776397 37 H 9.041606 2.475765 4.854600 4.871503 1.774394 38 H 8.708385 4.031755 2.590985 3.460236 3.479937 39 H 10.524015 4.309880 4.524474 4.584989 3.530557 40 H 13.938092 4.492687 6.144220 4.648776 6.444189 41 H 13.000189 5.796713 6.597035 6.121139 5.549538 42 H 11.824345 4.890380 3.588090 2.544640 6.823654 43 H 6.630904 5.145045 4.654728 5.372547 5.919679 44 H 11.034050 6.955120 4.763838 5.186170 7.107921 45 H 4.580171 6.837142 5.914347 7.076203 6.693349 46 H 4.596624 5.569427 4.485433 6.007424 3.808818 47 H 2.673788 8.950452 7.708644 9.122318 8.185005 48 H 2.674431 8.045497 6.697157 8.343852 6.072738 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979788 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942847 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345861 4.639836 43 H 6.815960 5.598577 6.650142 8.331178 9.347676 44 H 7.242557 8.325091 3.665314 4.650118 7.100205 45 H 7.997239 6.729833 7.455325 9.302928 11.181109 46 H 5.517873 4.921010 4.374440 6.001145 9.482345 47 H 9.728438 8.524089 8.818568 10.742197 13.283601 48 H 7.835685 7.198977 6.444940 8.069147 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597205 0.000000 44 H 5.775709 4.165362 9.283987 0.000000 45 H 11.649127 9.214075 2.256004 10.091563 0.000000 46 H 8.468156 7.982843 4.790297 7.426929 4.295989 47 H 13.195830 11.109463 4.703399 11.264594 2.453585 48 H 10.510204 10.134678 6.341533 8.971631 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334224068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002759 -0.000001898 2 9 0.000000406 -0.000002000 -0.000000339 3 9 -0.000000273 0.000001268 0.000000399 4 8 -0.000000285 0.000001309 0.000000580 5 7 0.000000089 -0.000000821 0.000002655 6 7 0.000000014 -0.000000228 -0.000001275 7 7 -0.000000221 0.000000308 0.000003453 8 7 -0.000000024 -0.000000860 0.000004832 9 7 -0.000000403 0.000002054 -0.000000706 10 6 -0.000000018 0.000000063 0.000000205 11 6 0.000000127 -0.000000322 -0.000001354 12 6 0.000000190 -0.000001149 0.000001262 13 6 -0.000000096 0.000000378 0.000000219 14 6 -0.000000103 0.000000951 -0.000002423 15 6 0.000000280 -0.000000925 -0.000001530 16 6 0.000000147 -0.000000647 -0.000000042 17 6 -0.000000346 0.000001743 0.000000595 18 6 0.000000247 -0.000001052 -0.000001575 19 6 0.000000075 -0.000000395 0.000000038 20 6 -0.000000421 0.000002069 0.000000616 21 6 0.000000255 -0.000001672 0.000003591 22 6 0.000000556 -0.000002472 -0.000001776 23 6 -0.000000206 0.000000987 0.000000339 24 6 0.000000122 -0.000000411 -0.000001357 25 6 -0.000000131 0.000000219 0.000004598 26 6 0.000000295 -0.000001178 -0.000001609 27 6 -0.000000167 0.000001008 -0.000000914 28 6 0.000000164 -0.000000545 -0.000001448 29 6 -0.000000317 0.000001643 -0.000000743 30 6 -0.000000175 0.000000865 -0.000001006 31 6 -0.000000217 0.000001542 -0.000000875 32 1 0.000000292 -0.000001171 -0.000001739 33 1 0.000000191 -0.000001287 0.000001271 34 1 0.000000405 -0.000002156 0.000000899 35 1 -0.000000289 0.000001777 -0.000002117 36 1 -0.000000192 0.000001371 -0.000002389 37 1 -0.000000010 0.000000616 -0.000003542 38 1 -0.000000308 0.000001335 0.000001622 39 1 -0.000000538 0.000002570 0.000000763 40 1 0.000000245 -0.000001233 -0.000000189 41 1 -0.000000649 0.000003132 0.000000864 42 1 0.000000401 -0.000002585 0.000003259 43 1 0.000000743 -0.000003340 -0.000001960 44 1 -0.000000396 0.000001083 0.000005462 45 1 0.000000509 -0.000002275 -0.000001949 46 1 -0.000000288 0.000001590 -0.000000693 47 1 0.000000281 -0.000001141 -0.000001665 48 1 -0.000000526 0.000002743 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005462 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 3.05D-11 DEPred=-1.84D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.12953518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66202 0.33798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 0.00000 -0.00000 3.30241 R2 3.23341 0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 -0.00000 0.00000 -0.00000 2.55272 R4 2.53006 0.00000 -0.00000 0.00000 0.00000 2.53006 R5 2.65294 0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 -0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 -0.00000 0.00000 -0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 -0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 0.00000 2.19685 R16 2.94798 0.00000 -0.00000 0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 0.00000 -0.00000 2.06827 R22 2.06566 -0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 -0.00000 0.00000 -0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 -0.00000 0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 -0.00000 -0.00000 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-3.13994 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 -0.00000 0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.827565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704285 2.570917 2 9 0 -3.564820 -1.109987 1.739310 3 9 0 -6.999551 -1.094723 -1.432817 4 8 0 -0.861948 0.278068 -1.256850 5 7 0 -2.124836 2.034347 0.723240 6 7 0 1.547884 -1.024379 0.235679 7 7 0 -1.821426 2.733848 -0.390115 8 7 0 -3.503561 3.733391 0.726732 9 7 0 8.642976 0.946346 -1.673446 10 6 0 -1.552120 -0.212992 -0.137301 11 6 0 -0.886020 -1.565477 0.263590 12 6 0 -1.425658 0.802112 1.021574 13 6 0 -3.028447 -0.454667 -0.474033 14 6 0 -0.803084 -2.517104 -0.931038 15 6 0 0.477278 -1.386078 0.874174 16 6 0 -3.962272 -0.887629 0.467557 17 6 0 -3.505740 -0.250981 -1.770247 18 6 0 2.648435 -0.970087 1.060238 19 6 0 -5.297761 -1.109808 0.177558 20 6 0 -4.837587 -0.460818 -2.112655 21 6 0 -3.129643 2.640722 1.372366 22 6 0 2.400714 -1.306947 2.367874 23 6 0 -5.712831 -0.887139 -1.126576 24 6 0 3.943318 -0.567491 0.493731 25 6 0 -2.678054 3.740847 -0.344504 26 6 0 5.121882 -0.592204 1.253825 27 6 0 4.010144 -0.145542 -0.841787 28 6 0 6.330827 -0.203679 0.702316 29 6 0 5.214319 0.244629 -1.404740 30 6 0 6.383951 0.218546 -0.633790 31 6 0 7.629341 0.619715 -1.207268 32 1 0 -1.530002 -2.010457 1.028549 33 1 0 -0.367221 1.031181 1.170266 34 1 0 -1.840322 0.404087 1.947704 35 1 0 -0.145410 -2.104225 -1.697330 36 1 0 -1.793418 -2.677831 -1.364717 37 1 0 -0.405316 -3.484078 -0.612467 38 1 0 -1.056709 1.232909 -1.319134 39 1 0 -2.797720 0.074438 -2.524079 40 1 0 -5.986095 -1.444435 0.944383 41 1 0 -5.196003 -0.299714 -3.123037 42 1 0 -3.543984 2.261819 2.296366 43 1 0 3.083538 -1.339307 3.204852 44 1 0 -2.698154 4.503511 -1.110925 45 1 0 5.101916 -0.923653 2.286742 46 1 0 3.099328 -0.127603 -1.429636 47 1 0 7.236900 -0.227396 1.298233 48 1 0 5.255682 0.571018 -2.438507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433139 0.000000 3 F 8.742972 4.675468 0.000000 4 O 4.601769 4.267222 6.291716 0.000000 5 N 5.064532 3.604550 6.180818 2.932602 0.000000 6 N 2.560083 5.329913 8.709045 3.119503 4.804413 7 N 5.922092 4.727466 6.523662 2.775370 1.349415 8 N 7.145106 4.948472 6.340054 4.780373 2.188069 9 N 9.346512 12.841561 15.776962 9.537491 11.084838 10 C 3.853956 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092117 6.361971 2.389765 3.834667 12 C 3.662115 2.957580 6.378895 2.404913 1.447844 13 C 5.010133 2.369816 4.135046 2.417317 2.906057 14 C 3.915730 4.091201 6.377395 2.814713 5.019898 15 C 1.747558 4.142854 7.830075 3.017312 4.300358 16 C 5.223596 1.350839 3.588785 3.734225 3.461139 17 C 6.249763 3.613636 3.610052 2.744650 3.653368 18 C 2.535651 6.251820 9.965666 4.387435 5.650160 19 C 6.530189 2.332842 2.342995 4.864172 4.500104 20 C 7.395310 4.108404 2.353318 4.133286 4.650502 21 C 5.946303 3.793659 6.066200 4.199685 1.341154 22 C 1.711045 6.001789 10.141759 5.127949 5.860858 23 C 7.489515 3.588442 1.338851 4.990566 4.983032 24 C 3.976363 7.630065 11.123666 5.183636 6.606415 25 C 7.063496 5.353431 6.575903 4.015152 2.087647 26 C 4.700494 8.715651 12.425768 6.547296 7.726267 27 C 4.971127 8.060539 11.066329 4.908055 6.696208 28 C 6.074675 9.991025 13.529662 7.470370 8.746853 29 C 6.288426 9.423020 12.287118 6.078158 7.848222 30 C 6.761768 10.313808 13.471497 7.272881 8.805573 31 C 8.186359 11.703992 14.730739 8.498304 10.043506 32 H 2.768740 2.335917 6.067361 3.302529 4.099692 33 H 3.269597 3.890121 7.435274 2.588982 2.072530 34 H 3.396699 2.304287 6.347598 3.352949 2.058642 35 H 4.379227 4.948875 6.933132 2.526415 5.187009 36 H 4.785422 3.902689 5.441938 3.101067 5.164690 37 H 3.825409 4.598872 7.061581 3.844150 5.932442 38 H 5.198052 4.597158 6.383429 0.976490 2.440183 39 H 6.457645 4.490856 4.495906 2.322617 3.852155 40 H 6.933467 2.570280 2.607771 5.836894 5.201937 41 H 8.350779 5.192275 2.596473 4.754000 5.447363 42 H 5.850982 3.417575 6.092136 4.873800 2.130833 43 H 2.446576 6.811833 11.101193 6.171673 6.683345 44 H 7.998418 6.355022 7.067238 4.609480 3.128838 45 H 4.431604 8.686007 12.661355 7.040515 7.963683 46 H 4.900508 7.444337 10.145082 3.985741 6.049858 47 H 6.774614 10.846689 14.521964 8.507367 9.648222 48 H 7.112148 9.903594 12.408741 6.237590 8.161497 6 7 8 9 10 6 N 0.000000 7 N 5.086072 0.000000 8 N 6.956622 2.253000 0.000000 9 N 7.607158 10.693260 12.691211 0.000000 10 C 3.226063 2.969900 4.486493 10.375152 0.000000 11 C 2.493482 4.448203 5.928239 10.043063 1.560005 12 C 3.577101 2.425098 3.605136 10.424075 1.545775 13 C 4.665948 3.410362 4.382625 11.816241 1.533407 14 C 3.019355 5.376069 7.007815 10.088345 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516727 4.293474 4.650958 12.916642 2.574844 17 C 5.491903 3.694710 4.702141 12.207959 2.546485 18 C 1.376248 5.983504 7.751193 6.861506 4.433053 19 C 6.846425 5.213526 5.193970 14.212605 3.864356 20 C 6.826896 4.719138 5.237665 13.560921 3.841579 21 C 6.050147 2.196917 1.323096 12.277722 3.593238 22 C 2.313746 6.462274 7.934659 7.770163 4.805989 23 C 7.388678 5.366280 5.446552 14.482746 4.329510 24 C 2.452232 6.701663 8.602783 5.392138 5.542897 25 C 6.395509 1.322853 1.352428 11.736313 4.116249 26 C 3.741238 7.872400 9.663688 4.830544 6.827981 27 C 2.827722 6.519363 8.600123 4.831874 5.607105 28 C 4.875228 8.733939 10.593219 3.508965 7.927540 29 C 4.212375 7.531758 9.628918 3.510028 6.899312 30 C 5.068370 8.585704 10.581495 2.591095 7.963287 31 C 6.462915 9.718760 11.720786 1.162525 9.281027 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960811 2.729208 4.163567 9.448680 2.159093 34 H 4.056043 3.300537 3.916810 11.104338 2.193421 35 H 2.787443 5.284391 7.157584 9.302810 2.826532 36 H 4.057028 5.498809 6.957192 11.052072 2.764092 37 H 3.253377 6.381019 7.967711 10.130445 3.498705 38 H 3.781097 1.923717 4.052784 9.710383 1.932044 39 H 5.263833 3.546747 4.945090 11.505361 2.707553 40 H 7.578888 6.048422 5.746323 15.052528 4.727222 41 H 7.568759 5.297087 5.826751 13.970373 4.711690 42 H 6.400987 3.226019 2.151955 12.884559 4.001868 43 H 3.357589 7.319361 8.675438 7.741405 5.824766 44 H 7.099277 2.102362 2.149127 11.899205 4.950428 45 H 4.104650 8.274995 9.908376 5.631970 7.117388 46 H 2.446315 5.786390 7.947032 5.651977 4.828393 47 H 5.842012 9.678468 11.461760 3.490787 8.905495 48 H 4.841935 7.678490 9.835836 3.492843 7.228858 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068346 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625457 4.913841 18 C 3.671718 4.443020 5.903105 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838553 5.823459 20 C 4.741486 4.802045 2.440923 4.679930 6.166444 21 C 4.894420 2.531226 3.605671 6.109151 5.428922 22 C 3.911198 4.571846 6.186971 4.755168 2.436598 23 C 5.068611 5.084090 2.796205 5.176934 6.524523 24 C 4.936744 5.565998 7.039517 5.325344 3.581655 25 C 5.633670 3.474309 4.212112 6.559077 6.142202 26 C 6.166255 6.698383 8.332603 6.601824 4.727231 27 C 5.216367 5.823925 7.054967 5.366510 4.118810 28 C 7.357299 7.827938 9.436250 7.675446 5.974248 29 C 6.578293 7.091339 8.324568 6.637823 5.503836 30 C 7.539263 8.004422 9.437795 7.695817 6.303773 31 C 8.913465 9.327058 10.736871 9.001207 7.714118 32 H 1.094479 2.814513 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146780 2.577594 34 H 2.761542 1.089995 2.830885 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170734 4.235521 2.694638 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744704 39 H 3.756996 3.870881 2.129759 3.637643 4.940328 40 H 5.146737 5.084341 3.426255 5.615286 6.464018 41 H 5.625598 5.710282 3.426299 5.386967 7.024528 42 H 5.083812 2.871087 3.914101 6.384887 5.612515 43 H 4.945661 5.448416 7.188404 5.796432 3.496690 44 H 6.481183 4.457258 5.009815 7.274110 6.979344 45 H 6.352988 6.869363 8.599107 6.911022 4.857619 46 H 4.562618 5.229559 6.210457 4.602948 3.710316 47 H 8.297155 8.727906 10.419690 8.651806 6.871307 48 H 7.041764 7.527674 8.575429 6.965458 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637735 6.811948 0.000000 19 C 1.384556 2.782601 7.996292 0.000000 20 C 2.757868 1.391075 8.146602 2.424464 0.000000 21 C 3.736470 4.287122 6.820672 4.493860 4.968098 22 C 6.653917 7.288711 1.372863 8.006426 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912112 7.791934 1.469603 9.262376 9.160181 25 C 4.871493 4.318854 7.248288 5.537533 5.044198 26 C 9.122902 9.148623 2.509623 10.487861 10.513870 27 C 8.113229 7.573748 2.480287 9.413074 8.944095 28 C 10.318468 10.142675 3.778293 11.675637 11.520575 29 C 9.433839 8.741776 3.759709 10.716436 10.101465 30 C 10.463312 9.965840 4.270439 11.784956 11.338936 31 C 11.808582 11.183250 5.698989 13.115600 12.546377 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487856 3.620962 5.466217 5.743500 34 H 2.891718 4.126244 4.777541 4.168834 5.120368 35 H 4.553600 3.838183 4.086077 5.572324 4.988968 36 H 3.356483 2.997682 5.341055 4.137357 3.839468 37 H 4.534306 4.626662 4.294588 5.495208 5.570968 38 H 4.016372 2.898825 4.923688 5.070990 4.218225 39 H 3.351364 1.084183 6.602952 3.866716 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915402 3.400079 1.084108 42 H 3.665860 4.780478 7.093608 4.351201 5.340939 43 H 7.572334 8.327944 2.219236 8.914222 9.580806 44 H 5.757950 4.867452 7.953630 6.318821 5.497745 45 H 9.245011 9.539570 2.743362 10.613039 10.879459 46 H 7.351406 6.614994 2.666937 8.605748 7.973215 47 H 11.249328 11.172307 4.654271 12.615558 12.549178 48 H 9.774637 8.825235 4.627522 11.002006 10.151105 21 22 23 24 25 21 C 0.000000 22 C 6.867312 0.000000 23 C 5.036207 8.844040 0.000000 24 C 7.816099 2.537486 9.796366 0.000000 25 C 2.088504 7.657094 5.589254 7.943990 0.000000 26 C 8.863043 3.026007 11.097040 1.402629 9.064711 27 C 7.977612 3.773731 9.755374 1.402182 7.751341 28 C 9.901519 4.408750 12.200888 2.424060 9.890149 29 C 9.114565 4.955439 10.989126 2.424701 8.696964 30 C 10.019983 5.215677 12.157200 2.801044 9.726778 31 C 11.246988 6.620590 13.427237 4.229613 10.804083 32 H 4.930571 4.211798 4.837610 5.685544 6.023354 33 H 3.203505 3.816093 6.126253 4.646956 3.869982 34 H 2.644976 4.592447 5.110263 6.042226 4.134002 35 H 6.390869 4.862539 5.727411 4.886716 6.512241 36 H 6.128958 5.779473 4.315679 6.388858 6.559180 37 H 6.991044 4.636392 5.931115 5.351707 7.578699 38 H 3.677386 5.656737 5.119683 5.614997 3.141403 39 H 4.677421 7.270705 3.372761 7.413558 4.267015 40 H 5.003099 8.507867 2.161972 9.978244 6.284227 41 H 5.755403 9.427339 2.144303 9.832593 5.512391 42 H 1.081213 6.934019 5.131897 8.204521 3.148262 43 H 7.602780 1.080661 9.815388 2.947049 8.461787 44 H 3.134150 8.477140 6.176376 8.508768 1.081417 45 H 9.016619 2.729467 11.340672 2.164276 9.445049 46 H 7.369865 4.037325 8.850022 2.145964 7.037084 47 H 10.756246 5.069345 13.191304 3.407429 10.805177 48 H 9.440345 5.897364 11.142516 3.408302 8.796410 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451659 2.451942 1.428570 32 H 6.805126 6.137530 8.072392 7.516128 8.388234 33 H 5.724737 4.959270 6.826984 6.197008 7.035149 34 H 7.067273 6.504714 8.287826 7.812315 8.621902 35 H 6.224138 4.673010 7.163241 5.859131 7.011343 36 H 7.682967 6.353525 8.740562 7.592810 8.705895 37 H 6.511213 5.540279 7.606924 6.790526 7.733305 38 H 6.937301 5.272664 7.792672 6.349001 7.540693 39 H 8.799834 7.016089 9.685936 8.091641 9.375342 40 H 11.144919 10.237300 12.381626 11.568085 12.580706 41 H 11.211655 9.485832 12.145384 10.565209 11.855811 42 H 9.183113 8.526912 10.302017 9.719831 10.551050 43 H 2.918820 4.319602 4.254083 5.319532 5.296678 44 H 9.628671 8.166234 10.342532 8.990641 10.053517 45 H 1.084976 3.403691 2.130490 3.873571 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788271 0.000000 33 H 8.352663 3.259402 0.000000 34 H 9.983730 2.602146 1.779798 0.000000 35 H 8.252683 3.058808 4.254771 4.738210 0.000000 36 H 9.984338 2.498500 4.713486 4.524661 1.776397 37 H 9.041605 2.475765 4.854600 4.871503 1.774394 38 H 8.708386 4.031755 2.590985 3.460236 3.479937 39 H 10.524017 4.309880 4.524474 4.584989 3.530558 40 H 13.938093 4.492687 6.144220 4.648776 6.444189 41 H 13.000191 5.796712 6.597035 6.121139 5.549539 42 H 11.824345 4.890380 3.588090 2.544640 6.823654 43 H 6.630905 5.145045 4.654728 5.372546 5.919679 44 H 11.034052 6.955121 4.763838 5.186170 7.107921 45 H 4.580171 6.837143 5.914335 7.076194 6.693356 46 H 4.596625 5.569426 4.485446 6.007434 3.808808 47 H 2.673788 8.950453 7.708635 9.122311 8.185010 48 H 2.674431 8.045496 6.697167 8.343860 6.072731 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150830 4.694773 2.413517 0.000000 40 H 4.942848 6.142395 6.049011 4.950044 0.000000 41 H 4.508293 6.276449 4.768307 2.500100 4.298667 42 H 6.392820 7.164347 4.507442 5.345861 4.639837 43 H 6.815960 5.598577 6.650143 8.331178 9.347675 44 H 7.242556 8.325091 3.665314 4.650118 7.100204 45 H 7.997246 6.729843 7.455318 9.302926 11.181107 46 H 5.517866 4.920997 4.374453 6.001150 9.482348 47 H 9.728442 8.524096 8.818563 10.742196 13.283599 48 H 7.835679 7.198967 6.444950 8.069151 11.911488 41 42 43 44 45 41 H 0.000000 42 H 6.217761 0.000000 43 H 10.472523 7.597203 0.000000 44 H 5.775709 4.165362 9.283987 0.000000 45 H 11.649126 9.214060 2.256002 10.091548 0.000000 46 H 8.468160 7.982857 4.790298 7.426949 4.295989 47 H 13.195830 11.109452 4.703399 11.264582 2.453585 48 H 10.510208 10.134691 6.341534 8.971649 4.958393 46 47 48 46 H 0.000000 47 H 4.956887 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625377 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3333917778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2440 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2539 2084. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000471 -0.000002775 -0.000001918 2 9 0.000000398 -0.000001997 -0.000000342 3 9 -0.000000316 0.000001256 0.000000388 4 8 -0.000000308 0.000001357 0.000000607 5 7 0.000000095 -0.000000640 0.000002456 6 7 -0.000000199 -0.000000326 -0.000001153 7 7 -0.000000338 0.000000256 0.000003668 8 7 -0.000000242 -0.000000701 0.000004910 9 7 -0.000000496 0.000002024 -0.000000666 10 6 -0.000000043 0.000000070 0.000000227 11 6 0.000000182 -0.000000328 -0.000001264 12 6 0.000000181 -0.000001092 0.000001291 13 6 -0.000000148 0.000000370 0.000000135 14 6 -0.000000094 0.000000960 -0.000002430 15 6 0.000000451 -0.000000851 -0.000001669 16 6 0.000000246 -0.000000620 -0.000000080 17 6 -0.000000295 0.000001734 0.000000686 18 6 0.000000176 -0.000001027 -0.000001791 19 6 0.000000067 -0.000000413 0.000000095 20 6 -0.000000379 0.000002081 0.000000596 21 6 0.000000424 -0.000001940 0.000003662 22 6 0.000000591 -0.000002474 -0.000001657 23 6 -0.000000210 0.000000999 0.000000292 24 6 0.000000133 -0.000000399 -0.000001366 25 6 0.000000134 0.000000080 0.000004416 26 6 0.000000335 -0.000001200 -0.000001581 27 6 -0.000000177 0.000001040 -0.000000955 28 6 0.000000179 -0.000000586 -0.000001397 29 6 -0.000000386 0.000001660 -0.000000755 30 6 -0.000000288 0.000000836 -0.000000979 31 6 0.000000030 0.000001619 -0.000000981 32 1 0.000000304 -0.000001165 -0.000001760 33 1 0.000000139 -0.000001299 0.000001271 34 1 0.000000419 -0.000002145 0.000000884 35 1 -0.000000305 0.000001759 -0.000002107 36 1 -0.000000179 0.000001368 -0.000002387 37 1 -0.000000016 0.000000622 -0.000003552 38 1 -0.000000285 0.000001291 0.000001599 39 1 -0.000000567 0.000002562 0.000000779 40 1 0.000000228 -0.000001241 -0.000000177 41 1 -0.000000656 0.000003129 0.000000866 42 1 0.000000366 -0.000002561 0.000003271 43 1 0.000000794 -0.000003337 -0.000001894 44 1 -0.000000426 0.000001134 0.000005451 45 1 0.000000514 -0.000002316 -0.000001946 46 1 -0.000000287 0.000001625 -0.000000669 47 1 0.000000304 -0.000001179 -0.000001675 48 1 -0.000000522 0.000002783 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005451 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000056 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -3.37D-11 DEPred=-3.83D-12 R= 8.79D+00 Trust test= 8.79D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.42710880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 0.00000 0.00000 0.00000 0.00000 3.23341 R3 2.55272 -0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 -0.00000 0.00000 -0.00000 -0.00000 2.55002 R8 2.73603 -0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 -0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 -0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 -0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 -0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56333 -0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 -0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 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2.08241 A40 2.04269 -0.00000 0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 0.00000 0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 0.00000 0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 -0.00000 0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 0.00000 -0.00000 -0.00000 1.92724 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 0.00000 0.00000 2.21196 A57 1.92219 -0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 0.00000 0.00000 2.10730 A59 2.25369 0.00000 0.00000 -0.00000 -0.00000 2.25369 A60 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 A61 2.08514 0.00000 0.00000 -0.00000 -0.00000 2.08514 A62 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A63 2.12543 -0.00000 0.00000 -0.00000 -0.00000 2.12543 A64 2.08471 -0.00000 0.00000 0.00000 0.00000 2.08471 A65 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 A66 2.00246 -0.00000 0.00000 -0.00000 -0.00000 2.00245 A67 2.12287 0.00000 0.00000 0.00000 0.00000 2.12287 A68 2.15785 -0.00000 0.00000 -0.00000 -0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 0.00000 0.00000 -0.00000 -0.00000 2.10113 A71 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 A72 2.10973 -0.00000 0.00000 -0.00000 -0.00000 2.10973 A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A76 2.09952 0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A80 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A81 2.09240 0.00000 0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 -0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A84 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D2 3.12385 -0.00000 0.00000 -0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13383 0.00000 0.00000 -0.00001 -0.00001 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00000 -2.80663 D6 -0.72663 0.00000 0.00000 0.00000 0.00000 -0.72663 D7 1.39527 0.00000 0.00000 0.00000 0.00000 1.39528 D8 3.10393 -0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 D10 -0.98775 0.00000 0.00000 -0.00000 -0.00000 -0.98775 D11 1.09768 -0.00000 0.00000 -0.00000 -0.00000 1.09768 D12 -3.12506 0.00000 0.00000 -0.00000 -0.00000 -3.12506 D13 2.10651 0.00000 0.00000 -0.00000 -0.00000 2.10650 D14 -2.09126 -0.00000 0.00000 -0.00000 -0.00000 -2.09126 D15 -0.03081 0.00000 0.00000 -0.00000 -0.00000 -0.03081 D16 -0.00585 0.00000 0.00000 -0.00000 -0.00000 -0.00585 D17 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 -0.00000 -0.00000 -3.10404 D19 0.04491 0.00000 0.00000 -0.00000 -0.00000 0.04491 D20 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D21 -3.12277 0.00000 0.00000 0.00000 0.00000 -3.12277 D22 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D23 -3.13471 -0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D25 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 -0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D30 -0.91896 0.00000 0.00000 -0.00000 -0.00000 -0.91896 D31 1.24784 -0.00000 0.00000 -0.00000 -0.00000 1.24783 D32 -2.98658 0.00000 0.00000 -0.00000 -0.00000 -2.98658 D33 -2.98953 0.00000 0.00000 -0.00000 -0.00000 -2.98954 D34 -0.82274 -0.00000 0.00000 -0.00000 -0.00000 -0.82275 D35 1.22603 0.00000 0.00000 -0.00000 -0.00000 1.22603 D36 1.17757 -0.00000 0.00000 -0.00000 -0.00000 1.17757 D37 -2.93882 -0.00000 0.00000 -0.00001 -0.00001 -2.93883 D38 -0.89005 -0.00000 0.00000 -0.00000 -0.00000 -0.89005 D39 1.16861 -0.00000 0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 0.00000 -0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06331 D43 1.13542 0.00000 0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 0.00000 -0.00000 -0.00000 -3.04191 D47 1.14032 -0.00000 0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 0.00000 -0.00000 -0.00000 -3.09215 D49 0.05438 -0.00000 0.00000 -0.00000 -0.00000 0.05437 D50 1.13061 0.00000 0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 0.00000 -0.00000 -0.00000 2.16438 D54 1.12604 0.00000 0.00000 -0.00001 -0.00001 1.12604 D55 -0.97612 0.00000 0.00000 -0.00001 -0.00001 -0.97613 D56 -3.06562 0.00000 0.00000 -0.00001 -0.00001 -3.06563 D57 -1.06837 -0.00000 0.00000 -0.00000 -0.00000 -1.06837 D58 3.11265 -0.00000 0.00000 -0.00000 -0.00000 3.11265 D59 1.02316 -0.00000 0.00000 -0.00000 -0.00000 1.02315 D60 -3.11750 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06352 0.00000 0.00000 -0.00001 -0.00001 1.06351 D62 -1.02598 0.00000 0.00000 -0.00001 -0.00001 -1.02599 D63 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92544 D64 -1.24355 0.00000 0.00000 -0.00000 -0.00000 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3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D86 -3.13623 0.00000 0.00000 0.00001 0.00001 -3.13622 D87 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13941 D88 0.00161 0.00000 0.00000 0.00001 0.00001 0.00161 D89 -3.05334 0.00000 0.00000 0.00007 0.00007 -3.05328 D90 0.08876 0.00000 0.00000 0.00007 0.00007 0.08882 D91 0.09215 0.00000 0.00000 0.00007 0.00007 0.09222 D92 -3.04894 0.00000 0.00000 0.00007 0.00007 -3.04887 D93 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00001 0.00001 0.01131 D103 0.00403 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-1.752632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704263 2.570932 2 9 0 -3.564826 -1.109981 1.739313 3 9 0 -6.999546 -1.094737 -1.432827 4 8 0 -0.861945 0.278061 -1.256845 5 7 0 -2.124840 2.034351 0.723230 6 7 0 1.547883 -1.024378 0.235687 7 7 0 -1.821423 2.733846 -0.390128 8 7 0 -3.503563 3.733396 0.726705 9 7 0 8.642972 0.946349 -1.673453 10 6 0 -1.552120 -0.212994 -0.137295 11 6 0 -0.886020 -1.565475 0.263605 12 6 0 -1.425663 0.802118 1.021574 13 6 0 -3.028446 -0.454671 -0.474031 14 6 0 -0.803084 -2.517110 -0.931017 15 6 0 0.477278 -1.386071 0.874186 16 6 0 -3.962273 -0.887630 0.467557 17 6 0 -3.505734 -0.250992 -1.770248 18 6 0 2.648437 -0.970083 1.060244 19 6 0 -5.297761 -1.109813 0.177555 20 6 0 -4.837579 -0.460833 -2.112659 21 6 0 -3.129650 2.640730 1.372347 22 6 0 2.400717 -1.306930 2.367883 23 6 0 -5.712827 -0.887150 -1.126582 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678051 3.740845 -0.344527 26 6 0 5.121896 -0.592277 1.253801 27 6 0 4.010128 -0.145470 -0.841764 28 6 0 6.330840 -0.203750 0.702291 29 6 0 5.214302 0.244702 -1.404720 30 6 0 6.383948 0.218548 -0.633793 31 6 0 7.629338 0.619719 -1.207274 32 1 0 -1.530001 -2.010451 1.028568 33 1 0 -0.367227 1.031188 1.170269 34 1 0 -1.840331 0.404099 1.947705 35 1 0 -0.145415 -2.104234 -1.697314 36 1 0 -1.793419 -2.677845 -1.364692 37 1 0 -0.405310 -3.484080 -0.612441 38 1 0 -1.056703 1.232902 -1.319133 39 1 0 -2.797712 0.074425 -2.524079 40 1 0 -5.986097 -1.444436 0.944379 41 1 0 -5.195991 -0.299734 -3.123044 42 1 0 -3.543996 2.261831 2.296347 43 1 0 3.083542 -1.339278 3.204861 44 1 0 -2.698147 4.503505 -1.110952 45 1 0 5.101942 -0.923789 2.286698 46 1 0 3.099301 -0.127477 -1.429595 47 1 0 7.236925 -0.227525 1.298187 48 1 0 5.255653 0.571147 -2.438469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433147 0.000000 3 F 8.742978 4.675468 0.000000 4 O 4.601764 4.267222 6.291716 0.000000 5 N 5.064532 3.604553 6.180819 2.932601 0.000000 6 N 2.560083 5.329916 8.709043 3.119498 4.804415 7 N 5.922088 4.727470 6.523666 2.775369 1.349414 8 N 7.145107 4.948477 6.340058 4.780371 2.188069 9 N 9.346512 12.841565 15.776954 9.537484 11.084836 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389764 3.834668 12 C 3.662115 2.957581 6.378895 2.404912 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091197 6.377390 2.814714 5.019897 15 C 1.747558 4.142858 7.830075 3.017308 4.300359 16 C 5.223602 1.350839 3.588785 3.734225 3.461141 17 C 6.249764 3.613636 3.610052 2.744649 3.653367 18 C 2.535651 6.251826 9.965666 4.387430 5.650165 19 C 6.530196 2.332842 2.342995 4.864171 4.500106 20 C 7.395312 4.108404 2.353318 4.133286 4.650501 21 C 5.946305 3.793662 6.066201 4.199683 1.341154 22 C 1.711045 6.001799 10.141763 5.127944 5.860862 23 C 7.489520 3.588442 1.338851 4.990565 4.983033 24 C 3.976363 7.630071 11.123663 5.183631 6.606420 25 C 7.063493 5.353435 6.575908 4.015151 2.087647 26 C 4.700494 8.715668 12.425771 6.547304 7.726309 27 C 4.971125 8.060531 11.066317 4.908031 6.696167 28 C 6.074675 9.991040 13.529663 7.470376 8.746888 29 C 6.288425 9.423014 12.287105 6.078137 7.848185 30 C 6.761767 10.313812 13.471491 7.272874 8.805573 31 C 8.186359 11.703996 14.730732 8.498298 10.043506 32 H 2.768741 2.335919 6.067364 3.302529 4.099693 33 H 3.269593 3.890122 7.435275 2.588982 2.072530 34 H 3.396704 2.304289 6.347598 3.352948 2.058642 35 H 4.379231 4.948870 6.933119 2.526412 5.187006 36 H 4.785423 3.902681 5.441932 3.101074 5.164692 37 H 3.825410 4.598872 7.061581 3.844149 5.932442 38 H 5.198045 4.597159 6.383432 0.976489 2.440181 39 H 6.457644 4.490856 4.495906 2.322616 3.852152 40 H 6.933475 2.570280 2.607772 5.836893 5.201940 41 H 8.350780 5.192275 2.596473 4.753999 5.447361 42 H 5.850988 3.417577 6.092135 4.873798 2.130833 43 H 2.446577 6.811843 11.101198 6.171667 6.683345 44 H 7.998414 6.355027 7.067245 4.609479 3.128838 45 H 4.431603 8.686033 12.661362 7.040532 7.963755 46 H 4.900506 7.444318 10.145063 3.985696 6.049776 47 H 6.774614 10.846711 14.521969 8.507379 9.648279 48 H 7.112146 9.903580 12.408722 6.237559 8.161432 6 7 8 9 10 6 N 0.000000 7 N 5.086070 0.000000 8 N 6.956624 2.253000 0.000000 9 N 7.607159 10.693252 12.691205 0.000000 10 C 3.226062 2.969901 4.486492 10.375150 0.000000 11 C 2.493481 4.448202 5.928240 10.043064 1.560005 12 C 3.577105 2.425098 3.605136 10.424077 1.545775 13 C 4.665946 3.410364 4.382626 11.816237 1.533407 14 C 3.019353 5.376068 7.007814 10.088346 2.549510 15 C 1.297959 4.884284 6.486740 8.866183 2.552971 16 C 5.516728 4.293477 4.650962 12.916640 2.574844 17 C 5.491898 3.694711 4.702140 12.207950 2.546485 18 C 1.376248 5.983503 7.751197 6.861506 4.433053 19 C 6.846424 5.213530 5.193975 14.212602 3.864356 20 C 6.826891 4.719140 5.237666 13.560911 3.841579 21 C 6.050151 2.196917 1.323096 12.277722 3.593238 22 C 2.313746 6.462272 7.934663 7.770162 4.805989 23 C 7.388675 5.366283 5.446555 14.482739 4.329510 24 C 2.452232 6.701662 8.602786 5.392138 5.542896 25 C 6.395507 1.322852 1.352429 11.736303 4.116249 26 C 3.741235 7.872438 9.663737 4.830545 6.827993 27 C 2.827725 6.519312 8.600073 4.831875 5.607088 28 C 4.875226 8.733971 10.593262 3.508965 7.927550 29 C 4.212378 7.531710 9.628869 3.510029 6.899298 30 C 5.068371 8.585698 10.581492 2.591096 7.963285 31 C 6.462916 9.718752 11.720782 1.162525 9.281025 32 H 3.327818 4.960441 6.080941 10.933113 2.142563 33 H 2.960818 2.729207 4.163566 9.448684 2.159093 34 H 4.056050 3.300536 3.916810 11.104344 2.193421 35 H 2.787443 5.284387 7.157579 9.302815 2.826529 36 H 4.057027 5.498814 6.957193 11.052076 2.764095 37 H 3.253370 6.381018 7.967712 10.130442 3.498705 38 H 3.781091 1.923715 4.052783 9.710373 1.932044 39 H 5.263827 3.546746 4.945087 11.505349 2.707553 40 H 7.578889 6.048426 5.746329 15.052527 4.727222 41 H 7.568753 5.297088 5.826750 13.970359 4.711690 42 H 6.400993 3.226019 2.151956 12.884564 4.001867 43 H 3.357589 7.319356 8.675438 7.741402 5.824765 44 H 7.099275 2.102362 2.149127 11.899191 4.950429 45 H 4.104644 8.275063 9.908464 5.631971 7.117409 46 H 2.446322 5.786293 7.946935 5.651978 4.828360 47 H 5.842010 9.678522 11.461831 3.490787 8.905511 48 H 4.841939 7.678410 9.835752 3.492843 7.228835 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526908 0.000000 14 C 1.529578 3.900960 3.068343 0.000000 15 C 1.504519 2.903632 3.869793 2.485424 0.000000 16 C 3.156645 3.097833 1.395018 3.819908 4.485912 17 C 3.567537 3.637307 1.396233 3.625454 4.913840 18 C 3.671717 4.443026 5.903104 4.274506 2.218466 19 C 4.436045 4.400113 2.450218 4.838548 5.823461 20 C 4.741486 4.802045 2.440922 4.679926 6.166443 21 C 4.894420 2.531226 3.605671 6.109149 5.428925 22 C 3.911198 4.571850 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176929 6.524523 24 C 4.936743 5.566004 7.039516 5.325341 3.581655 25 C 5.633670 3.474309 4.212114 6.559076 6.142201 26 C 6.166251 6.698417 8.332611 6.601803 4.727229 27 C 5.216370 5.823897 7.054952 5.366531 4.118811 28 C 7.357296 7.827966 9.436256 7.675428 5.974247 29 C 6.578295 7.091315 8.324554 6.637841 5.503837 30 C 7.539263 8.004425 9.437791 7.695816 6.303773 31 C 8.913466 9.327061 10.736867 9.001208 7.714119 32 H 1.094479 2.814512 2.631272 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761544 1.089995 2.830885 4.230412 3.119048 35 H 2.164246 4.180702 3.539681 1.090966 2.741554 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718577 38 H 3.219489 2.408447 2.729445 3.778565 3.744699 39 H 3.756996 3.870880 2.129759 3.637643 4.940326 40 H 5.146737 5.084341 3.426255 5.615280 6.464020 41 H 5.625597 5.710281 3.426299 5.386963 7.024526 42 H 5.083812 2.871087 3.914099 6.384885 5.612520 43 H 4.945662 5.448417 7.188405 5.796433 3.496691 44 H 6.481183 4.457258 5.009818 7.274110 6.979342 45 H 6.352980 6.869420 8.599122 6.910984 4.857614 46 H 4.562625 5.229500 6.210430 4.602992 3.710319 47 H 8.297150 8.727950 10.419702 8.651780 6.871305 48 H 7.041769 7.527631 8.575408 6.965489 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811944 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146599 2.424464 0.000000 21 C 3.736472 4.287119 6.820679 4.493863 4.968096 22 C 6.653923 7.288710 1.372863 8.006432 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912114 7.791928 1.469603 9.262377 9.160175 25 C 4.871497 4.318854 7.248288 5.537539 5.044200 26 C 9.122913 9.148625 2.509622 10.487870 10.513871 27 C 8.113218 7.573731 2.480287 9.413064 8.944079 28 C 10.318477 10.142676 3.778292 11.675644 11.520574 29 C 9.433829 8.741759 3.759709 10.716425 10.101449 30 C 10.463312 9.965832 4.270439 11.784955 11.338927 31 C 11.808582 11.183242 5.698989 13.115598 12.546367 32 H 2.737043 3.851309 4.306125 3.966281 4.817540 33 H 4.135217 4.487856 3.620969 5.466217 5.743500 34 H 2.891719 4.126243 4.777551 4.168835 5.120368 35 H 4.553592 3.838172 4.086078 5.572314 4.988956 36 H 3.356476 2.997684 5.341053 4.137350 3.839467 37 H 4.534306 4.626662 4.294581 5.495208 5.570968 38 H 4.016374 2.898827 4.923681 5.070993 4.218228 39 H 3.351363 1.084183 6.602946 3.866715 2.148679 40 H 2.152500 3.865968 8.648330 1.083420 3.410580 41 H 3.841887 2.165503 8.915397 3.400079 1.084108 42 H 3.665860 4.780474 7.093619 4.351201 5.340935 43 H 7.572340 8.327943 2.219236 8.914229 9.580806 44 H 5.757955 4.867454 7.953629 6.318828 5.497749 45 H 9.245030 9.539578 2.743360 10.613054 10.879465 46 H 7.351384 6.614967 2.666938 8.605729 7.973190 47 H 11.249343 11.172312 4.654271 12.615570 12.549181 48 H 9.774620 8.825210 4.627522 11.001989 10.151082 21 22 23 24 25 21 C 0.000000 22 C 6.867319 0.000000 23 C 5.036207 8.844043 0.000000 24 C 7.816106 2.537485 9.796363 0.000000 25 C 2.088505 7.657094 5.589259 7.943989 0.000000 26 C 8.863092 3.026008 11.097045 1.402628 9.064754 27 C 7.977570 3.773729 9.755361 1.402182 7.751285 28 C 9.901562 4.408750 12.200891 2.424060 9.890186 29 C 9.114526 4.955437 10.989112 2.424701 8.696911 30 C 10.019986 5.215676 12.157194 2.801044 9.726771 31 C 11.246988 6.620589 13.427231 4.229613 10.804074 32 H 4.930572 4.211799 4.837614 5.685543 6.023355 33 H 3.203504 3.816096 6.126254 4.646964 3.869981 34 H 2.644976 4.592456 5.110263 6.042236 4.134003 35 H 6.390865 4.862541 5.727399 4.886716 6.512236 36 H 6.128958 5.779472 4.315674 6.388856 6.559184 37 H 6.991044 4.636388 5.931114 5.351699 7.578698 38 H 3.677384 5.656730 5.119686 5.614989 3.141402 39 H 4.677417 7.270701 3.372761 7.413550 4.267013 40 H 5.003102 8.507874 2.161973 9.978246 6.284234 41 H 5.755400 9.427338 2.144303 9.832585 5.512392 42 H 1.081213 6.934031 5.131895 8.204532 3.148263 43 H 7.602784 1.080661 9.815392 2.947048 8.461782 44 H 3.134151 8.477138 6.176383 8.508764 1.081417 45 H 9.016704 2.729470 11.340681 2.164275 9.445128 46 H 7.369781 4.037322 8.850001 2.145964 7.036979 47 H 10.756313 5.069347 13.191311 3.407429 10.805240 48 H 9.440276 5.897360 11.142497 3.408302 8.796320 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426367 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428571 32 H 6.805122 6.137534 8.072388 7.516131 8.388234 33 H 5.724778 4.959238 6.827019 6.196983 7.035154 34 H 7.067310 6.504693 8.287857 7.812298 8.621909 35 H 6.224119 4.673035 7.163227 5.859153 7.011346 36 H 7.682948 6.353545 8.740547 7.592828 8.705897 37 H 6.511175 5.540307 7.606892 6.790549 7.733300 38 H 6.937316 5.272624 7.792684 6.348966 7.540682 39 H 8.799833 7.016069 9.685934 8.091621 9.375331 40 H 11.144929 10.237292 12.381634 11.568077 12.580706 41 H 11.211653 9.485814 12.145380 10.565191 11.855799 42 H 9.183165 8.526877 10.302063 9.719798 10.551056 43 H 2.918824 4.319596 4.254084 5.319527 5.296675 44 H 9.628713 8.166173 10.342568 8.990581 10.053506 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157366 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352668 3.259400 0.000000 34 H 9.983737 2.602147 1.779798 0.000000 35 H 8.252687 3.058808 4.254774 4.738210 0.000000 36 H 9.984341 2.498498 4.713489 4.524660 1.776397 37 H 9.041602 2.475767 4.854601 4.871505 1.774393 38 H 8.708376 4.031755 2.590983 3.460235 3.479934 39 H 10.524006 4.309883 4.524474 4.584988 3.530549 40 H 13.938093 4.492689 6.144220 4.648777 6.444179 41 H 13.000178 5.796716 6.597034 6.121138 5.549527 42 H 11.824351 4.890381 3.588090 2.544640 6.823650 43 H 6.630902 5.145047 4.654727 5.372553 5.919683 44 H 11.034039 6.955123 4.763837 5.186171 7.107916 45 H 4.580172 6.837134 5.914403 7.076253 6.693322 46 H 4.596625 5.569434 4.485378 6.007386 3.808861 47 H 2.673788 8.950448 7.708687 9.122357 8.184987 48 H 2.674431 8.045502 6.697120 8.343825 6.072768 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979795 4.813901 0.000000 39 H 3.150837 4.694774 2.413520 0.000000 40 H 4.942839 6.142395 6.049013 4.950044 0.000000 41 H 4.508293 6.276449 4.768310 2.500099 4.298667 42 H 6.392817 7.164348 4.507440 5.345857 4.639837 43 H 6.815961 5.598576 6.650133 8.331174 9.347684 44 H 7.242562 8.325090 3.665313 4.650117 7.100212 45 H 7.997210 6.729779 7.455350 9.302932 11.181123 46 H 5.517907 4.921059 4.374380 6.001119 9.482331 47 H 9.728418 8.524049 8.818587 10.742199 13.283613 48 H 7.835712 7.199011 6.444895 8.069124 11.911473 41 42 43 44 45 41 H 0.000000 42 H 6.217757 0.000000 43 H 10.472521 7.597213 0.000000 44 H 5.775712 4.165363 9.283980 0.000000 45 H 11.649128 9.214147 2.256013 10.091627 0.000000 46 H 8.468135 7.982783 4.790291 7.426838 4.295988 47 H 13.195829 11.109521 4.703402 11.264646 2.453587 48 H 10.510183 10.134630 6.341527 8.971548 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335346060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 0.000002 -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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3419 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3084 353. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000702 -0.000002888 -0.000001954 2 9 0.000000400 -0.000001988 -0.000000452 3 9 -0.000000130 0.000001271 0.000000453 4 8 -0.000000078 0.000001179 0.000000404 5 7 0.000000139 -0.000001224 0.000002941 6 7 0.000000681 -0.000000163 -0.000001682 7 7 0.000000218 0.000000313 0.000002967 8 7 0.000000117 -0.000001190 0.000004670 9 7 -0.000000235 0.000002133 -0.000000797 10 6 0.000000030 0.000000077 0.000000130 11 6 -0.000000084 -0.000000389 -0.000001462 12 6 0.000000126 -0.000001165 0.000001283 13 6 -0.000000108 0.000000431 0.000000131 14 6 -0.000000095 0.000000763 -0.000002543 15 6 -0.000000022 -0.000000891 -0.000000957 16 6 -0.000000173 -0.000000771 0.000000294 17 6 -0.000000420 0.000001732 0.000000458 18 6 -0.000000008 -0.000001196 -0.000001204 19 6 0.000000424 -0.000000377 0.000000253 20 6 -0.000000500 0.000002055 0.000000682 21 6 -0.000000007 -0.000001001 0.000003425 22 6 0.000000616 -0.000002324 -0.000001867 23 6 -0.000000352 0.000001045 0.000000066 24 6 0.000000225 -0.000000404 -0.000001184 25 6 -0.000000688 0.000000446 0.000005272 26 6 0.000000347 -0.000001199 -0.000001554 27 6 -0.000000190 0.000001059 -0.000001149 28 6 0.000000094 -0.000000619 -0.000001210 29 6 -0.000000317 0.000001642 -0.000000782 30 6 -0.000000002 0.000000967 -0.000001192 31 6 -0.000000603 0.000001368 -0.000000667 32 1 0.000000289 -0.000001113 -0.000001697 33 1 0.000000315 -0.000001300 0.000001260 34 1 0.000000358 -0.000002183 0.000000931 35 1 -0.000000245 0.000001843 -0.000002129 36 1 -0.000000179 0.000001420 -0.000002343 37 1 -0.000000050 0.000000649 -0.000003485 38 1 -0.000000438 0.000001492 0.000001625 39 1 -0.000000465 0.000002585 0.000000769 40 1 0.000000203 -0.000001244 -0.000000209 41 1 -0.000000664 0.000003133 0.000000842 42 1 0.000000469 -0.000002553 0.000003192 43 1 0.000000617 -0.000003326 -0.000002135 44 1 -0.000000311 0.000000940 0.000005493 45 1 0.000000521 -0.000002240 -0.000002063 46 1 -0.000000271 0.000001588 -0.000000690 47 1 0.000000288 -0.000001137 -0.000001676 48 1 -0.000000546 0.000002754 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005493 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000094 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.64D-12 DEPred=-1.75D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-8.23523097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44168 0.55832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 -0.00000 -0.00000 -0.00000 3.30241 R2 3.23341 -0.00000 -0.00000 0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 -0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 -0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 -0.00000 0.00000 2.55002 R8 2.73603 0.00000 -0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 -0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 -0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 -0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 -0.00000 -0.00000 -0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 -0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 -0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 0.00000 -0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 -0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 -0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 -0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 -0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64770 0.00000 -0.00000 0.00000 0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56333 -0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 -0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 -0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 -0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 -0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 -0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 -0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 -0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 -0.00000 -0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 -0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 -0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 -0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 -0.00000 -0.00000 -0.00000 2.14740 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 -0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 -0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89667 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.776341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748876 -1.704286 2.570921 2 9 0 -3.564820 -1.109978 1.739313 3 9 0 -6.999551 -1.094725 -1.432814 4 8 0 -0.861947 0.278061 -1.256852 5 7 0 -2.124832 2.034348 0.723231 6 7 0 1.547882 -1.024379 0.235683 7 7 0 -1.821422 2.733844 -0.390127 8 7 0 -3.503555 3.733395 0.726716 9 7 0 8.642971 0.946361 -1.673443 10 6 0 -1.552119 -0.212995 -0.137301 11 6 0 -0.886021 -1.565478 0.263595 12 6 0 -1.425656 0.802114 1.021569 13 6 0 -3.028447 -0.454669 -0.474033 14 6 0 -0.803086 -2.517111 -0.931028 15 6 0 0.477277 -1.386079 0.874179 16 6 0 -3.962272 -0.887626 0.467560 17 6 0 -3.505739 -0.250989 -1.770247 18 6 0 2.648435 -0.970089 1.060240 19 6 0 -5.297761 -1.109805 0.177562 20 6 0 -4.837586 -0.460827 -2.112655 21 6 0 -3.129638 2.640728 1.372355 22 6 0 2.400715 -1.306948 2.367876 23 6 0 -5.712831 -0.887141 -1.126574 24 6 0 3.943316 -0.567491 0.493732 25 6 0 -2.678048 3.740845 -0.344520 26 6 0 5.121887 -0.592241 1.253814 27 6 0 4.010134 -0.145502 -0.841773 28 6 0 6.330832 -0.203712 0.702306 29 6 0 5.214308 0.244672 -1.404727 30 6 0 6.383947 0.218553 -0.633788 31 6 0 7.629337 0.619727 -1.207265 32 1 0 -1.530003 -2.010454 1.028557 33 1 0 -0.367219 1.031182 1.170261 34 1 0 -1.840321 0.404093 1.947702 35 1 0 -0.145412 -2.104236 -1.697322 36 1 0 -1.793421 -2.677838 -1.364707 37 1 0 -0.405320 -3.484084 -0.612452 38 1 0 -1.056707 1.232901 -1.319141 39 1 0 -2.797719 0.074426 -2.524081 40 1 0 -5.986096 -1.444427 0.944387 41 1 0 -5.196001 -0.299727 -3.123038 42 1 0 -3.543979 2.261829 2.296357 43 1 0 3.083540 -1.339306 3.204854 44 1 0 -2.698148 4.503505 -1.110944 45 1 0 5.101928 -0.923724 2.286720 46 1 0 3.099313 -0.127536 -1.429613 47 1 0 7.236911 -0.227458 1.298213 48 1 0 5.255666 0.571092 -2.438484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433142 0.000000 3 F 8.742974 4.675468 0.000000 4 O 4.601771 4.267222 6.291716 0.000000 5 N 5.064538 3.604550 6.180819 2.932603 0.000000 6 N 2.560083 5.329912 8.709044 3.119501 4.804410 7 N 5.922098 4.727465 6.523662 2.775370 1.349415 8 N 7.145113 4.948471 6.340056 4.780374 2.188069 9 N 9.346512 12.841557 15.776959 9.537485 11.084825 10 C 3.853959 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361970 2.389765 3.834667 12 C 3.662120 2.957580 6.378895 2.404913 1.447844 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915728 4.091201 6.377394 2.814713 5.019898 15 C 1.747558 4.142854 7.830074 3.017312 4.300358 16 C 5.223599 1.350839 3.588785 3.734225 3.461139 17 C 6.249765 3.613636 3.610052 2.744650 3.653369 18 C 2.535651 6.251820 9.965665 4.387434 5.650159 19 C 6.530192 2.332842 2.342995 4.864172 4.500104 20 C 7.395311 4.108404 2.353318 4.133286 4.650503 21 C 5.946309 3.793658 6.066203 4.199685 1.341154 22 C 1.711045 6.001791 10.141760 5.127950 5.860862 23 C 7.489517 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630064 11.123664 5.183634 6.606411 25 C 7.063502 5.353430 6.575904 4.015153 2.087647 26 C 4.700494 8.715656 12.425769 6.547300 7.726282 27 C 4.971126 8.060531 11.066324 4.908041 6.696178 28 C 6.074675 9.991028 13.529662 7.470373 8.746863 29 C 6.288426 9.423012 12.287113 6.078146 7.848193 30 C 6.761767 10.313805 13.471494 7.272876 8.805563 31 C 8.186359 11.703989 14.730736 8.498299 10.043495 32 H 2.768739 2.335918 6.067360 3.302529 4.099692 33 H 3.269603 3.890121 7.435275 2.588982 2.072530 34 H 3.396705 2.304287 6.347598 3.352949 2.058642 35 H 4.379225 4.948875 6.933131 2.526415 5.187010 36 H 4.785420 3.902689 5.441937 3.101067 5.164690 37 H 3.825404 4.598872 7.061580 3.844150 5.932442 38 H 5.198056 4.597158 6.383429 0.976490 2.440183 39 H 6.457646 4.490856 4.495906 2.322617 3.852156 40 H 6.933469 2.570280 2.607771 5.836894 5.201937 41 H 8.350780 5.192275 2.596473 4.754000 5.447364 42 H 5.850988 3.417575 6.092139 4.873801 2.130833 43 H 2.446577 6.811835 11.101194 6.171674 6.683348 44 H 7.998424 6.355021 7.067238 4.609480 3.128838 45 H 4.431603 8.686016 12.661357 7.040525 7.963715 46 H 4.900507 7.444324 10.145073 3.985716 6.049808 47 H 6.774614 10.846695 14.521966 8.507373 9.648243 48 H 7.112147 9.903583 12.408733 6.237572 8.161453 6 7 8 9 10 6 N 0.000000 7 N 5.086069 0.000000 8 N 6.956619 2.253001 0.000000 9 N 7.607158 10.693246 12.691194 0.000000 10 C 3.226061 2.969900 4.486493 10.375148 0.000000 11 C 2.493482 4.448202 5.928239 10.043064 1.560005 12 C 3.577098 2.425098 3.605136 10.424066 1.545775 13 C 4.665946 3.410362 4.382625 11.816237 1.533407 14 C 3.019357 5.376069 7.007815 10.088350 2.549511 15 C 1.297960 4.884286 6.486739 8.866183 2.552972 16 C 5.516726 4.293473 4.650958 12.916638 2.574844 17 C 5.491901 3.694710 4.702143 12.207955 2.546485 18 C 1.376248 5.983503 7.751192 6.861506 4.433052 19 C 6.846423 5.213526 5.193971 14.212602 3.864356 20 C 6.826894 4.719138 5.237667 13.560917 3.841579 21 C 6.050144 2.196917 1.323096 12.277707 3.593239 22 C 2.313746 6.462277 7.934662 7.770162 4.805991 23 C 7.388676 5.366280 5.446553 14.482743 4.329510 24 C 2.452232 6.701659 8.602778 5.392137 5.542895 25 C 6.395505 1.322852 1.352428 11.736296 4.116249 26 C 3.741236 7.872416 9.663706 4.830544 6.827986 27 C 2.827724 6.519330 8.600089 4.831875 5.607093 28 C 4.875227 8.733950 10.593232 3.508965 7.927543 29 C 4.212376 7.531725 9.628882 3.510029 6.899302 30 C 5.068371 8.585694 10.581482 2.591095 7.963283 31 C 6.462915 9.718747 11.720772 1.162525 9.281023 32 H 3.327818 4.960439 6.080939 10.933113 2.142563 33 H 2.960808 2.729208 4.163567 9.448670 2.159093 34 H 4.056040 3.300536 3.916810 11.104330 2.193421 35 H 2.787444 5.284392 7.157585 9.302815 2.826532 36 H 4.057029 5.498809 6.957192 11.052077 2.764092 37 H 3.253380 6.381019 7.967712 10.130454 3.498705 38 H 3.781095 1.923717 4.052785 9.710375 1.932044 39 H 5.263831 3.546747 4.945092 11.505356 2.707553 40 H 7.578888 6.048421 5.746324 15.052525 4.727222 41 H 7.568757 5.297088 5.826753 13.970369 4.711690 42 H 6.400984 3.226019 2.151955 12.884545 4.001869 43 H 3.357589 7.319364 8.675441 7.741403 5.824767 44 H 7.099274 2.102362 2.149127 11.899187 4.950428 45 H 4.104647 8.275028 9.908416 5.631971 7.117398 46 H 2.446319 5.786333 7.946974 5.651978 4.828373 47 H 5.842011 9.678491 11.461787 3.490787 8.905501 48 H 4.841937 7.678439 9.835781 3.492843 7.228843 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068345 0.000000 15 C 1.504519 2.903630 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819912 4.485910 17 C 3.567537 3.637308 1.396233 3.625456 4.913841 18 C 3.671717 4.443019 5.903104 4.274509 2.218466 19 C 4.436045 4.400112 2.450218 4.838552 5.823459 20 C 4.741486 4.802046 2.440923 4.679929 6.166444 21 C 4.894419 2.531226 3.605672 6.109151 5.428922 22 C 3.911198 4.571849 6.186972 4.755166 2.436598 23 C 5.068610 5.084090 2.796205 5.176933 6.524522 24 C 4.936744 5.565995 7.039516 5.325345 3.581655 25 C 5.633669 3.474309 4.212112 6.559077 6.142202 26 C 6.166254 6.698395 8.332606 6.601816 4.727230 27 C 5.216369 5.823903 7.054959 5.366524 4.118810 28 C 7.357298 7.827945 9.436252 7.675440 5.974247 29 C 6.578294 7.091317 8.324559 6.637836 5.503837 30 C 7.539263 8.004415 9.437791 7.695820 6.303773 31 C 8.913466 9.327050 10.736867 9.001212 7.714118 32 H 1.094479 2.814512 2.631269 2.150601 2.107808 33 H 2.798900 1.093101 3.463176 4.146779 2.577593 34 H 2.761542 1.089995 2.830886 4.230411 3.119043 35 H 2.164246 4.180702 3.539689 1.090966 2.741552 36 H 2.170735 4.235521 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718580 38 H 3.219490 2.408449 2.729443 3.778564 3.744705 39 H 3.756995 3.870881 2.129759 3.637642 4.940328 40 H 5.146737 5.084341 3.426256 5.615285 6.464018 41 H 5.625597 5.710283 3.426299 5.386966 7.024528 42 H 5.083812 2.871087 3.914102 6.384887 5.612515 43 H 4.945662 5.448419 7.188406 5.796431 3.496690 44 H 6.481183 4.457258 5.009815 7.274111 6.979344 45 H 6.352984 6.869387 8.599114 6.911004 4.857617 46 H 4.562622 5.229521 6.210442 4.602974 3.710318 47 H 8.297153 8.727922 10.419695 8.651796 6.871306 48 H 7.041767 7.527643 8.575417 6.965479 6.134920 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637734 6.811947 0.000000 19 C 1.384556 2.782601 7.996291 0.000000 20 C 2.757868 1.391075 8.146601 2.424464 0.000000 21 C 3.736471 4.287124 6.820670 4.493861 4.968100 22 C 6.653919 7.288711 1.372863 8.006428 8.554769 23 C 2.367640 2.385427 8.642905 1.386590 1.385696 24 C 7.912111 7.791932 1.469603 9.262375 9.160179 25 C 4.871493 4.318855 7.248287 5.537533 5.044199 26 C 9.122905 9.148625 2.509623 10.487863 10.513871 27 C 8.113221 7.573740 2.480287 9.413068 8.944088 28 C 10.318470 10.142676 3.778293 11.675639 11.520576 29 C 9.433832 8.741768 3.759709 10.716429 10.101458 30 C 10.463309 9.965836 4.270439 11.784954 11.338933 31 C 11.808579 11.183247 5.698989 13.115597 12.546373 32 H 2.737041 3.851306 4.306125 3.966278 4.817537 33 H 4.135217 4.487857 3.620961 5.466217 5.743501 34 H 2.891718 4.126244 4.777540 4.168834 5.120369 35 H 4.553600 3.838182 4.086076 5.572324 4.988967 36 H 3.356483 2.997681 5.341054 4.137357 3.839467 37 H 4.534306 4.626661 4.294589 5.495207 5.570967 38 H 4.016371 2.898824 4.923687 5.070989 4.218225 39 H 3.351364 1.084183 6.602951 3.866715 2.148680 40 H 2.152500 3.865968 8.648326 1.083420 3.410580 41 H 3.841888 2.165503 8.915401 3.400079 1.084108 42 H 3.665861 4.780480 7.093607 4.351203 5.340942 43 H 7.572335 8.327945 2.219236 8.914224 9.580807 44 H 5.757949 4.867453 7.953630 6.318821 5.497746 45 H 9.245018 9.539574 2.743361 10.613044 10.879462 46 H 7.351393 6.614981 2.666938 8.605737 7.973204 47 H 11.249333 11.172310 4.654271 12.615562 12.549181 48 H 9.774626 8.825223 4.627522 11.001997 10.151096 21 22 23 24 25 21 C 0.000000 22 C 6.867315 0.000000 23 C 5.036209 8.844041 0.000000 24 C 7.816095 2.537485 9.796364 0.000000 25 C 2.088504 7.657097 5.589255 7.943985 0.000000 26 C 8.863059 3.026007 11.097042 1.402629 9.064728 27 C 7.977581 3.773730 9.755367 1.402182 7.751306 28 C 9.901530 4.408749 12.200889 2.424060 9.890161 29 C 9.114533 4.955438 10.989119 2.424701 8.696928 30 C 10.019972 5.215676 12.157197 2.801043 9.726766 31 C 11.246974 6.620589 13.427234 4.229613 10.804068 32 H 4.930571 4.211798 4.837610 5.685544 6.023353 33 H 3.203505 3.816097 6.126254 4.646952 3.869983 34 H 2.644976 4.592450 5.110264 6.042223 4.134002 35 H 6.390870 4.862537 5.727411 4.886717 6.512242 36 H 6.128959 5.779472 4.315678 6.388859 6.559180 37 H 6.991044 4.636390 5.931113 5.351710 7.578699 38 H 3.677387 5.656739 5.119683 5.614994 3.141403 39 H 4.677423 7.270705 3.372761 7.413556 4.267017 40 H 5.003100 8.507868 2.161972 9.978244 6.284227 41 H 5.755405 9.427340 2.144303 9.832591 5.512392 42 H 1.081213 6.934023 5.131900 8.204517 3.148262 43 H 7.602783 1.080661 9.815390 2.947048 8.461790 44 H 3.134150 8.477144 6.176377 8.508763 1.081417 45 H 9.016655 2.729468 11.340676 2.164275 9.445086 46 H 7.369813 4.037323 8.850012 2.145964 7.037023 47 H 10.756269 5.069346 13.191307 3.407429 10.805203 48 H 9.440297 5.897362 11.142507 3.408302 8.796353 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717229 2.451659 2.451942 1.428570 32 H 6.805124 6.137533 8.072390 7.516130 8.388234 33 H 5.724751 4.959243 6.826993 6.196984 7.035140 34 H 7.067284 6.504694 8.287833 7.812297 8.621896 35 H 6.224128 4.673025 7.163235 5.859145 7.011346 36 H 7.682959 6.353537 8.740556 7.592822 8.705899 37 H 6.511200 5.540302 7.606916 6.790548 7.733312 38 H 6.937310 5.272642 7.792678 6.348981 7.540686 39 H 8.799835 7.016081 9.685937 8.091632 9.375338 40 H 11.144921 10.237295 12.381627 11.568079 12.580704 41 H 11.211656 9.485825 12.145384 10.565203 11.855808 42 H 9.183128 8.526883 10.302028 9.719801 10.551039 43 H 2.918822 4.319599 4.254083 5.319529 5.296676 44 H 9.628690 8.166197 10.342546 8.990602 10.053504 45 H 1.084976 3.403691 2.130490 3.873572 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352654 3.259401 0.000000 34 H 9.983723 2.602146 1.779798 0.000000 35 H 8.252687 3.058808 4.254771 4.738210 0.000000 36 H 9.984342 2.498500 4.713485 4.524660 1.776397 37 H 9.041614 2.475764 4.854600 4.871503 1.774394 38 H 8.708379 4.031755 2.590986 3.460236 3.479938 39 H 10.524013 4.309880 4.524475 4.584989 3.530557 40 H 13.938090 4.492687 6.144220 4.648776 6.444189 41 H 13.000187 5.796712 6.597035 6.121140 5.549538 42 H 11.824333 4.890380 3.588089 2.544640 6.823655 43 H 6.630903 5.145045 4.654731 5.372549 5.919677 44 H 11.034036 6.955120 4.763839 5.186170 7.107922 45 H 4.580172 6.837139 5.914365 7.076217 6.693338 46 H 4.596625 5.569430 4.485400 6.007401 3.808838 47 H 2.673788 8.950451 7.708653 9.122326 8.184999 48 H 2.674431 8.045499 6.697130 8.343832 6.072754 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979787 4.813903 0.000000 39 H 3.150829 4.694772 2.413517 0.000000 40 H 4.942848 6.142395 6.049010 4.950044 0.000000 41 H 4.508292 6.276448 4.768307 2.500100 4.298667 42 H 6.392821 7.164347 4.507443 5.345864 4.639839 43 H 6.815960 5.598575 6.650145 8.331179 9.347677 44 H 7.242556 8.325091 3.665314 4.650119 7.100204 45 H 7.997229 6.729816 7.455337 9.302931 11.181112 46 H 5.517889 4.921038 4.374413 6.001135 9.482338 47 H 9.728432 8.524080 8.818576 10.742199 13.283603 48 H 7.835698 7.199000 6.444918 8.069139 11.911480 41 42 43 44 45 41 H 0.000000 42 H 6.217764 0.000000 43 H 10.472523 7.597206 0.000000 44 H 5.775710 4.165362 9.283990 0.000000 45 H 11.649129 9.214095 2.256007 10.091587 0.000000 46 H 8.468150 7.982809 4.790295 7.426886 4.295988 47 H 13.195832 11.109474 4.703400 11.264610 2.453586 48 H 10.510199 10.134646 6.341531 8.971588 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3335387500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2419 917. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 589. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000002714 -0.000001847 2 9 0.000000419 -0.000002010 -0.000000276 3 9 -0.000000237 0.000001274 0.000000402 4 8 -0.000000283 0.000001281 0.000000574 5 7 0.000000137 -0.000000925 0.000002732 6 7 0.000000096 -0.000000219 -0.000001323 7 7 -0.000000179 0.000000391 0.000003356 8 7 0.000000111 -0.000000930 0.000004750 9 7 -0.000000356 0.000002062 -0.000000726 10 6 -0.000000003 0.000000064 0.000000198 11 6 0.000000097 -0.000000324 -0.000001405 12 6 0.000000204 -0.000001198 0.000001237 13 6 -0.000000038 0.000000386 0.000000279 14 6 -0.000000114 0.000000962 -0.000002408 15 6 0.000000219 -0.000000946 -0.000001527 16 6 0.000000102 -0.000000652 -0.000000085 17 6 -0.000000390 0.000001754 0.000000528 18 6 0.000000273 -0.000001052 -0.000001472 19 6 0.000000018 -0.000000389 -0.000000037 20 6 -0.000000439 0.000002058 0.000000638 21 6 0.000000118 -0.000001538 0.000003575 22 6 0.000000526 -0.000002483 -0.000001825 23 6 -0.000000194 0.000000973 0.000000391 24 6 0.000000092 -0.000000419 -0.000001378 25 6 -0.000000255 0.000000271 0.000004676 26 6 0.000000317 -0.000001176 -0.000001637 27 6 -0.000000147 0.000001020 -0.000000889 28 6 0.000000191 -0.000000518 -0.000001583 29 6 -0.000000225 0.000001661 -0.000000689 30 6 -0.000000109 0.000000868 -0.000000996 31 6 -0.000000419 0.000001486 -0.000000790 32 1 0.000000281 -0.000001182 -0.000001725 33 1 0.000000217 -0.000001273 0.000001270 34 1 0.000000392 -0.000002161 0.000000924 35 1 -0.000000280 0.000001786 -0.000002128 36 1 -0.000000203 0.000001368 -0.000002392 37 1 -0.000000001 0.000000611 -0.000003541 38 1 -0.000000314 0.000001351 0.000001639 39 1 -0.000000526 0.000002580 0.000000759 40 1 0.000000265 -0.000001231 -0.000000189 41 1 -0.000000640 0.000003134 0.000000872 42 1 0.000000402 -0.000002616 0.000003275 43 1 0.000000719 -0.000003335 -0.000001985 44 1 -0.000000381 0.000001053 0.000005481 45 1 0.000000509 -0.000002304 -0.000001942 46 1 -0.000000305 0.000001614 -0.000000695 47 1 0.000000254 -0.000001169 -0.000001682 48 1 -0.000000538 0.000002757 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005481 RMS 0.000001490 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 0.000000020 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= 1.27D-11 DEPred=-1.78D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.05056527D-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= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 -0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 0.00000 0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 -0.00000 0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 0.00000 0.00000 -0.00000 -0.00000 2.84313 R21 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 0.00000 0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 -0.00000 0.00000 0.00000 0.00000 2.04215 R40 2.65058 0.00000 0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87368 -0.00000 0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 0.00000 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0.00000 0.00000 -3.13705 D102 0.01130 0.00000 0.00000 0.00000 0.00000 0.01131 D103 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D104 -3.13079 0.00000 0.00000 0.00000 0.00000 -3.13079 D105 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D107 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D112 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D117 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.325265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748877 -1.704265 2.570930 2 9 0 -3.564824 -1.109981 1.739313 3 9 0 -6.999546 -1.094735 -1.432824 4 8 0 -0.861946 0.278064 -1.256846 5 7 0 -2.124840 2.034350 0.723232 6 7 0 1.547884 -1.024378 0.235686 7 7 0 -1.821425 2.733847 -0.390125 8 7 0 -3.503567 3.733393 0.726709 9 7 0 8.642974 0.946345 -1.673452 10 6 0 -1.552120 -0.212993 -0.137297 11 6 0 -0.886019 -1.565475 0.263602 12 6 0 -1.425662 0.802118 1.021573 13 6 0 -3.028446 -0.454670 -0.474032 14 6 0 -0.803083 -2.517109 -0.931021 15 6 0 0.477279 -1.386071 0.874184 16 6 0 -3.962273 -0.887629 0.467558 17 6 0 -3.505735 -0.250990 -1.770248 18 6 0 2.648437 -0.970083 1.060243 19 6 0 -5.297761 -1.109812 0.177556 20 6 0 -4.837581 -0.460831 -2.112658 21 6 0 -3.129651 2.640727 1.372350 22 6 0 2.400716 -1.306931 2.367882 23 6 0 -5.712828 -0.887148 -1.126581 24 6 0 3.943318 -0.567491 0.493732 25 6 0 -2.678055 3.740845 -0.344522 26 6 0 5.121895 -0.592266 1.253805 27 6 0 4.010131 -0.145481 -0.841767 28 6 0 6.330839 -0.203741 0.702295 29 6 0 5.214306 0.244690 -1.404723 30 6 0 6.383949 0.218546 -0.633792 31 6 0 7.629340 0.619716 -1.207272 32 1 0 -1.530001 -2.010451 1.028564 33 1 0 -0.367226 1.031188 1.170268 34 1 0 -1.840328 0.404097 1.947705 35 1 0 -0.145412 -2.104232 -1.697317 36 1 0 -1.793418 -2.677841 -1.364697 37 1 0 -0.405312 -3.484079 -0.612445 38 1 0 -1.056706 1.232904 -1.319135 39 1 0 -2.797714 0.074427 -2.524079 40 1 0 -5.986097 -1.444436 0.944381 41 1 0 -5.195994 -0.299732 -3.123043 42 1 0 -3.543996 2.261826 2.296349 43 1 0 3.083541 -1.339281 3.204860 44 1 0 -2.698152 4.503506 -1.110947 45 1 0 5.101939 -0.923769 2.286704 46 1 0 3.099306 -0.127495 -1.429601 47 1 0 7.236922 -0.227507 1.298194 48 1 0 5.255659 0.571127 -2.438475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433145 0.000000 3 F 8.742976 4.675468 0.000000 4 O 4.601766 4.267222 6.291716 0.000000 5 N 5.064531 3.604552 6.180818 2.932602 0.000000 6 N 2.560083 5.329916 8.709044 3.119501 4.804416 7 N 5.922089 4.727468 6.523665 2.775370 1.349415 8 N 7.145107 4.948473 6.340053 4.780372 2.188069 9 N 9.346511 12.841564 15.776956 9.537487 11.084839 10 C 3.853955 2.894344 5.668361 1.403876 2.473675 11 C 2.831238 3.092118 6.361971 2.389765 3.834667 12 C 3.662114 2.957581 6.378895 2.404913 1.447845 13 C 5.010135 2.369816 4.135046 2.417317 2.906057 14 C 3.915731 4.091198 6.377391 2.814714 5.019897 15 C 1.747558 4.142857 7.830075 3.017310 4.300359 16 C 5.223600 1.350839 3.588785 3.734225 3.461140 17 C 6.249764 3.613637 3.610052 2.744650 3.653367 18 C 2.535651 6.251825 9.965666 4.387431 5.650165 19 C 6.530194 2.332842 2.342995 4.864172 4.500105 20 C 7.395312 4.108404 2.353318 4.133286 4.650502 21 C 5.946304 3.793659 6.066198 4.199683 1.341154 22 C 1.711045 6.001796 10.141762 5.127945 5.860861 23 C 7.489519 3.588442 1.338851 4.990566 4.983033 24 C 3.976363 7.630070 11.123664 5.183633 6.606420 25 C 7.063494 5.353432 6.575905 4.015151 2.087647 26 C 4.700494 8.715665 12.425771 6.547304 7.726304 27 C 4.971126 8.060532 11.066320 4.908036 6.696175 28 C 6.074675 9.991037 13.529663 7.470376 8.746885 29 C 6.288425 9.423015 12.287108 6.078142 7.848193 30 C 6.761767 10.313811 13.471493 7.272876 8.805575 31 C 8.186358 11.703995 14.730734 8.498300 10.043508 32 H 2.768741 2.335918 6.067363 3.302529 4.099692 33 H 3.269593 3.890122 7.435275 2.588982 2.072530 34 H 3.396702 2.304288 6.347598 3.352949 2.058642 35 H 4.379230 4.948872 6.933123 2.526414 5.187008 36 H 4.785423 3.902683 5.441933 3.101072 5.164691 37 H 3.825410 4.598872 7.061580 3.844150 5.932442 38 H 5.198047 4.597159 6.383431 0.976490 2.440182 39 H 6.457644 4.490856 4.495906 2.322616 3.852154 40 H 6.933473 2.570280 2.607772 5.836894 5.201938 41 H 8.350780 5.192275 2.596473 4.754000 5.447362 42 H 5.850986 3.417573 6.092132 4.873798 2.130833 43 H 2.446577 6.811840 11.101197 6.171668 6.683345 44 H 7.998415 6.355024 7.067241 4.609480 3.128838 45 H 4.431603 8.686028 12.661361 7.040531 7.963745 46 H 4.900506 7.444321 10.145067 3.985704 6.049790 47 H 6.774614 10.846707 14.521969 8.507379 9.648273 48 H 7.112146 9.903583 12.408727 6.237565 8.161444 6 7 8 9 10 6 N 0.000000 7 N 5.086073 0.000000 8 N 6.956625 2.253000 0.000000 9 N 7.607158 10.693256 12.691211 0.000000 10 C 3.226063 2.969901 4.486492 10.375151 0.000000 11 C 2.493481 4.448203 5.928239 10.043063 1.560005 12 C 3.577105 2.425098 3.605136 10.424077 1.545775 13 C 4.665947 3.410364 4.382623 11.816238 1.533407 14 C 3.019353 5.376070 7.007813 10.088345 2.549510 15 C 1.297959 4.884285 6.486739 8.866183 2.552972 16 C 5.516728 4.293476 4.650958 12.916641 2.574844 17 C 5.491900 3.694711 4.702138 12.207953 2.546485 18 C 1.376248 5.983504 7.751198 6.861505 4.433053 19 C 6.846425 5.213529 5.193971 14.212603 3.864356 20 C 6.826893 4.719140 5.237663 13.560914 3.841579 21 C 6.050151 2.196917 1.323096 12.277725 3.593237 22 C 2.313746 6.462273 7.934663 7.770161 4.805989 23 C 7.388676 5.366283 5.446551 14.482741 4.329510 24 C 2.452232 6.701664 8.602789 5.392137 5.542897 25 C 6.395510 1.322852 1.352428 11.736310 4.116249 26 C 3.741235 7.872434 9.663733 4.830544 6.827992 27 C 2.827725 6.519322 8.600084 4.831875 5.607091 28 C 4.875226 8.733969 10.593260 3.508965 7.927549 29 C 4.212377 7.531721 9.628881 3.510028 6.899301 30 C 5.068371 8.585702 10.581497 2.591095 7.963286 31 C 6.462915 9.718757 11.720788 1.162525 9.281026 32 H 3.327818 4.960440 6.080939 10.933112 2.142563 33 H 2.960817 2.729207 4.163567 9.448684 2.159093 34 H 4.056049 3.300537 3.916810 11.104343 2.193421 35 H 2.787442 5.284390 7.157581 9.302812 2.826530 36 H 4.057027 5.498813 6.957191 11.052074 2.764094 37 H 3.253372 6.381019 7.967711 10.130443 3.498705 38 H 3.781094 1.923716 4.052783 9.710378 1.932044 39 H 5.263829 3.546747 4.945087 11.505353 2.707553 40 H 7.578889 6.048425 5.746324 15.052527 4.727222 41 H 7.568755 5.297089 5.826748 13.970363 4.711690 42 H 6.400993 3.226019 2.151955 12.884566 4.001866 43 H 3.357589 7.319357 8.675439 7.741402 5.824765 44 H 7.099277 2.102362 2.149127 11.899199 4.950428 45 H 4.104644 8.275055 9.908454 5.631971 7.117407 46 H 2.446321 5.786310 7.946953 5.651977 4.828366 47 H 5.842010 9.678517 11.461825 3.490787 8.905509 48 H 4.841938 7.678426 9.835769 3.492842 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523486 2.526909 0.000000 14 C 1.529578 3.900960 3.068344 0.000000 15 C 1.504519 2.903632 3.869793 2.485425 0.000000 16 C 3.156645 3.097833 1.395018 3.819909 4.485912 17 C 3.567538 3.637307 1.396233 3.625455 4.913840 18 C 3.671717 4.443025 5.903105 4.274507 2.218466 19 C 4.436045 4.400112 2.450218 4.838549 5.823460 20 C 4.741486 4.802045 2.440923 4.679927 6.166444 21 C 4.894419 2.531226 3.605669 6.109149 5.428924 22 C 3.911198 4.571849 6.186972 4.755167 2.436598 23 C 5.068611 5.084090 2.796205 5.176930 6.524523 24 C 4.936743 5.566003 7.039517 5.325341 3.581655 25 C 5.633670 3.474309 4.212113 6.559076 6.142202 26 C 6.166252 6.698413 8.332611 6.601806 4.727229 27 C 5.216370 5.823902 7.054956 5.366527 4.118811 28 C 7.357297 7.827963 9.436256 7.675431 5.974247 29 C 6.578295 7.091319 8.324557 6.637838 5.503837 30 C 7.539263 8.004425 9.437793 7.695816 6.303773 31 C 8.913465 9.327062 10.736868 9.001207 7.714118 32 H 1.094479 2.814512 2.631271 2.150601 2.107808 33 H 2.798901 1.093101 3.463176 4.146781 2.577595 34 H 2.761543 1.089995 2.830885 4.230411 3.119046 35 H 2.164246 4.180702 3.539684 1.090966 2.741553 36 H 2.170735 4.235522 2.694637 1.093011 3.440541 37 H 2.163234 4.699214 4.009652 1.093044 2.718578 38 H 3.219489 2.408448 2.729444 3.778565 3.744701 39 H 3.756996 3.870880 2.129759 3.637643 4.940327 40 H 5.146737 5.084341 3.426255 5.615282 6.464020 41 H 5.625597 5.710282 3.426299 5.386964 7.024527 42 H 5.083811 2.871087 3.914097 6.384884 5.612518 43 H 4.945662 5.448416 7.188405 5.796433 3.496690 44 H 6.481183 4.457258 5.009817 7.274111 6.979343 45 H 6.352981 6.869411 8.599121 6.910989 4.857615 46 H 4.562624 5.229510 6.210435 4.602985 3.710319 47 H 8.297151 8.727944 10.419701 8.651783 6.871305 48 H 7.041768 7.527639 8.575412 6.965484 6.134921 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637737 6.811946 0.000000 19 C 1.384556 2.782601 7.996294 0.000000 20 C 2.757868 1.391075 8.146600 2.424464 0.000000 21 C 3.736469 4.287118 6.820679 4.493859 4.968095 22 C 6.653922 7.288710 1.372863 8.006431 8.554769 23 C 2.367640 2.385427 8.642906 1.386590 1.385696 24 C 7.912114 7.791930 1.469603 9.262377 9.160177 25 C 4.871495 4.318854 7.248290 5.537535 5.044198 26 C 9.122912 9.148626 2.509623 10.487868 10.513872 27 C 8.113220 7.573735 2.480287 9.413066 8.944083 28 C 10.318476 10.142677 3.778293 11.675644 11.520575 29 C 9.433831 8.741763 3.759709 10.716428 10.101453 30 C 10.463312 9.965834 4.270439 11.784955 11.338930 31 C 11.808582 11.183245 5.698989 13.115599 12.546370 32 H 2.737043 3.851308 4.306125 3.966280 4.817539 33 H 4.135217 4.487856 3.620968 5.466217 5.743500 34 H 2.891719 4.126244 4.777549 4.168835 5.120368 35 H 4.553595 3.838176 4.086076 5.572317 4.988960 36 H 3.356478 2.997683 5.341053 4.137351 3.839467 37 H 4.534306 4.626661 4.294583 5.495207 5.570967 38 H 4.016373 2.898826 4.923684 5.070991 4.218227 39 H 3.351364 1.084183 6.602948 3.866716 2.148679 40 H 2.152500 3.865968 8.648329 1.083420 3.410580 41 H 3.841888 2.165503 8.915399 3.400079 1.084108 42 H 3.665857 4.780473 7.093618 4.351197 5.340934 43 H 7.572338 8.327943 2.219235 8.914227 9.580806 44 H 5.757952 4.867453 7.953631 6.318824 5.497747 45 H 9.245027 9.539578 2.743360 10.613052 10.879465 46 H 7.351388 6.614972 2.666938 8.605732 7.973196 47 H 11.249341 11.172313 4.654271 12.615568 12.549182 48 H 9.774623 8.825216 4.627522 11.001993 10.151088 21 22 23 24 25 21 C 0.000000 22 C 6.867318 0.000000 23 C 5.036204 8.844042 0.000000 24 C 7.816107 2.537485 9.796364 0.000000 25 C 2.088504 7.657094 5.589256 7.943992 0.000000 26 C 8.863087 3.026008 11.097044 1.402629 9.064751 27 C 7.977579 3.773729 9.755364 1.402182 7.751298 28 C 9.901558 4.408750 12.200891 2.424060 9.890185 29 C 9.114535 4.955437 10.989116 2.424701 8.696923 30 C 10.019988 5.215676 12.157196 2.801043 9.726777 31 C 11.246992 6.620589 13.427233 4.229613 10.804081 32 H 4.930570 4.211799 4.837613 5.685544 6.023354 33 H 3.203505 3.816095 6.126254 4.646963 3.869982 34 H 2.644977 4.592453 5.110264 6.042234 4.134003 35 H 6.390866 4.862540 5.727403 4.886715 6.512239 36 H 6.128956 5.779473 4.315675 6.388856 6.559182 37 H 6.991043 4.636390 5.931114 5.351701 7.578698 38 H 3.677385 5.656732 5.119685 5.614993 3.141402 39 H 4.677418 7.270702 3.372761 7.413553 4.267014 40 H 5.003098 8.507872 2.161972 9.978246 6.284230 41 H 5.755399 9.427338 2.144303 9.832588 5.512391 42 H 1.081213 6.934029 5.131893 8.204532 3.148262 43 H 7.602783 1.080661 9.815391 2.947048 8.461783 44 H 3.134150 8.477139 6.176380 8.508768 1.081417 45 H 9.016693 2.729470 11.340680 2.164275 9.445119 46 H 7.369796 4.037322 8.850005 2.145964 7.036998 47 H 10.756306 5.069346 13.191311 3.407429 10.805235 48 H 9.440289 5.897361 11.142501 3.408302 8.796338 26 27 28 29 30 26 C 0.000000 27 C 2.413930 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788692 1.385348 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716596 3.717228 2.451659 2.451942 1.428570 32 H 6.805123 6.137534 8.072389 7.516131 8.388234 33 H 5.724773 4.959243 6.827014 6.196987 7.035154 34 H 7.067304 6.504696 8.287852 7.812301 8.621908 35 H 6.224121 4.673030 7.163228 5.859149 7.011344 36 H 7.682950 6.353542 8.740548 7.592825 8.705896 37 H 6.511181 5.540304 7.606898 6.790547 7.733302 38 H 6.937317 5.272633 7.792685 6.348974 7.540687 39 H 8.799835 7.016074 9.685936 8.091626 9.375335 40 H 11.144927 10.237294 12.381633 11.568079 12.580706 41 H 11.211654 9.485819 12.145382 10.565196 11.855803 42 H 9.183159 8.526884 10.302058 9.719806 10.551058 43 H 2.918823 4.319597 4.254084 5.319527 5.296675 44 H 9.628711 8.166187 10.342567 8.990595 10.053513 45 H 1.084976 3.403691 2.130491 3.873571 3.387881 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872769 1.084734 3.408769 2.158495 48 H 3.873539 2.148102 3.408939 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352668 3.259400 0.000000 34 H 9.983736 2.602146 1.779798 0.000000 35 H 8.252684 3.058808 4.254774 4.738210 0.000000 36 H 9.984339 2.498499 4.713488 4.524660 1.776397 37 H 9.041602 2.475766 4.854601 4.871504 1.774394 38 H 8.708381 4.031755 2.590984 3.460235 3.479936 39 H 10.524009 4.309883 4.524474 4.584989 3.530552 40 H 13.938093 4.492688 6.144220 4.648777 6.444183 41 H 13.000182 5.796715 6.597034 6.121139 5.549531 42 H 11.824353 4.890379 3.588091 2.544641 6.823650 43 H 6.630902 5.145046 4.654727 5.372550 5.919681 44 H 11.034047 6.955121 4.763838 5.186171 7.107919 45 H 4.580172 6.837135 5.914393 7.076243 6.693326 46 H 4.596625 5.569433 4.485388 6.007393 3.808852 47 H 2.673788 8.950448 7.708680 9.122350 8.184989 48 H 2.674430 8.045501 6.697128 8.343831 6.072762 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979793 4.813902 0.000000 39 H 3.150834 4.694774 2.413519 0.000000 40 H 4.942841 6.142394 6.049012 4.950044 0.000000 41 H 4.508293 6.276448 4.768308 2.500100 4.298667 42 H 6.392816 7.164346 4.507440 5.345857 4.639833 43 H 6.815961 5.598577 6.650136 8.331175 9.347682 44 H 7.242560 8.325091 3.665313 4.650118 7.100208 45 H 7.997215 6.729789 7.455348 9.302932 11.181120 46 H 5.517901 4.921051 4.374394 6.001125 9.482334 47 H 9.728421 8.524057 8.818587 10.742200 13.283611 48 H 7.835706 7.199005 6.444907 8.069130 11.911477 41 42 43 44 45 41 H 0.000000 42 H 6.217756 0.000000 43 H 10.472522 7.597211 0.000000 44 H 5.775711 4.165363 9.283982 0.000000 45 H 11.649129 9.214136 2.256012 10.091618 0.000000 46 H 8.468141 7.982795 4.790292 7.426859 4.295988 47 H 13.195831 11.109513 4.703401 11.264641 2.453586 48 H 10.510190 10.134641 6.341528 8.971569 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758332 0.0625378 0.0596769 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3334919509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3384 447. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000633 -0.000002818 -0.000001955 2 9 0.000000408 -0.000001990 -0.000000398 3 9 -0.000000217 0.000001268 0.000000424 4 8 -0.000000206 0.000001244 0.000000509 5 7 0.000000071 -0.000000992 0.000002823 6 7 0.000000272 -0.000000185 -0.000001479 7 7 -0.000000008 0.000000297 0.000003201 8 7 0.000000055 -0.000001023 0.000004765 9 7 -0.000000293 0.000002103 -0.000000762 10 6 0.000000010 0.000000056 0.000000181 11 6 0.000000034 -0.000000337 -0.000001393 12 6 0.000000165 -0.000001146 0.000001276 13 6 -0.000000105 0.000000400 0.000000168 14 6 -0.000000088 0.000000867 -0.000002476 15 6 0.000000138 -0.000000923 -0.000001259 16 6 0.000000015 -0.000000703 0.000000108 17 6 -0.000000370 0.000001736 0.000000551 18 6 0.000000124 -0.000001126 -0.000001417 19 6 0.000000244 -0.000000386 0.000000153 20 6 -0.000000447 0.000002066 0.000000643 21 6 0.000000145 -0.000001376 0.000003532 22 6 0.000000562 -0.000002416 -0.000001787 23 6 -0.000000287 0.000001017 0.000000196 24 6 0.000000173 -0.000000406 -0.000001286 25 6 -0.000000394 0.000000324 0.000004913 26 6 0.000000362 -0.000001189 -0.000001562 27 6 -0.000000166 0.000001046 -0.000001063 28 6 0.000000147 -0.000000543 -0.000001444 29 6 -0.000000224 0.000001645 -0.000000716 30 6 -0.000000020 0.000000937 -0.000001124 31 6 -0.000000572 0.000001403 -0.000000700 32 1 0.000000297 -0.000001141 -0.000001724 33 1 0.000000232 -0.000001290 0.000001266 34 1 0.000000388 -0.000002165 0.000000904 35 1 -0.000000274 0.000001802 -0.000002121 36 1 -0.000000184 0.000001396 -0.000002370 37 1 -0.000000030 0.000000633 -0.000003519 38 1 -0.000000357 0.000001412 0.000001614 39 1 -0.000000509 0.000002572 0.000000772 40 1 0.000000219 -0.000001238 -0.000000197 41 1 -0.000000655 0.000003132 0.000000854 42 1 0.000000441 -0.000002573 0.000003223 43 1 0.000000704 -0.000003335 -0.000002021 44 1 -0.000000350 0.000001029 0.000005455 45 1 0.000000503 -0.000002261 -0.000001992 46 1 -0.000000292 0.000001583 -0.000000689 47 1 0.000000260 -0.000001142 -0.000001662 48 1 -0.000000554 0.000002737 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005455 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000046 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.46D-11 DEPred=-2.33D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.96836423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04574807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30241 -0.00000 0.00000 -0.00000 -0.00000 3.30240 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55272 R4 2.53006 -0.00000 0.00000 -0.00000 -0.00000 2.53006 R5 2.65294 0.00000 0.00000 0.00000 0.00000 2.65294 R6 1.84530 0.00000 0.00000 0.00000 0.00000 1.84530 R7 2.55002 0.00000 0.00000 0.00000 0.00000 2.55002 R8 2.73603 -0.00000 0.00000 -0.00000 -0.00000 2.73603 R9 2.53441 0.00000 0.00000 0.00000 0.00000 2.53441 R10 2.45279 0.00000 0.00000 0.00000 0.00000 2.45279 R11 2.60073 -0.00000 0.00000 -0.00000 -0.00000 2.60073 R12 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R13 2.50029 -0.00000 0.00000 -0.00000 -0.00000 2.50029 R14 2.55572 -0.00000 0.00000 -0.00000 -0.00000 2.55572 R15 2.19685 0.00000 0.00000 0.00000 0.00000 2.19685 R16 2.94798 0.00000 0.00000 -0.00000 -0.00000 2.94798 R17 2.92109 0.00000 0.00000 0.00000 0.00000 2.92109 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89048 0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84313 0.00000 0.00000 0.00000 0.00000 2.84313 R21 2.06827 -0.00000 0.00000 -0.00000 -0.00000 2.06826 R22 2.06566 0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R24 2.63620 0.00000 0.00000 0.00000 0.00000 2.63620 R25 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.61643 -0.00000 0.00000 -0.00000 -0.00000 2.61643 R30 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R31 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R32 2.59433 -0.00000 0.00000 0.00000 0.00000 2.59433 R33 2.77715 0.00000 0.00000 0.00000 0.00000 2.77715 R34 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R37 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65058 0.00000 0.00000 0.00000 0.00000 2.65058 R41 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R42 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R43 2.61620 -0.00000 0.00000 -0.00000 -0.00000 2.61620 R44 2.05031 -0.00000 0.00000 -0.00000 -0.00000 2.05031 R45 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R47 2.64985 0.00000 0.00000 0.00000 0.00000 2.64985 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 -0.00000 2.64770 R50 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56333 0.00000 0.00000 0.00000 0.00000 1.56333 A2 1.87009 -0.00000 0.00000 -0.00000 -0.00000 1.87009 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.91073 -0.00000 0.00000 -0.00000 -0.00000 1.91073 A5 2.27427 0.00000 0.00000 -0.00000 -0.00000 2.27427 A6 1.95613 -0.00000 0.00000 -0.00000 -0.00000 1.95613 A7 1.79318 -0.00000 0.00000 -0.00000 -0.00000 1.79318 A8 1.79114 -0.00000 0.00000 -0.00000 -0.00000 1.79114 A9 1.87368 0.00000 0.00000 0.00000 0.00000 1.87369 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90804 0.00000 0.00000 -0.00000 -0.00000 1.90804 A14 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A15 1.94103 0.00000 0.00000 0.00000 0.00000 1.94103 A16 1.96906 -0.00000 0.00000 0.00000 0.00000 1.96906 A17 1.85549 -0.00000 0.00000 -0.00000 -0.00000 1.85549 A18 1.91986 0.00000 0.00000 -0.00000 -0.00000 1.91986 A19 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A20 1.87339 0.00000 0.00000 -0.00000 -0.00000 1.87339 A21 1.94434 0.00000 0.00000 0.00000 0.00000 1.94434 A22 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.87774 -0.00000 0.00000 -0.00000 -0.00000 1.87774 A24 1.89527 -0.00000 0.00000 -0.00000 -0.00000 1.89527 A25 1.94558 -0.00000 0.00000 -0.00000 -0.00000 1.94558 A26 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A27 2.14740 -0.00000 0.00000 -0.00000 -0.00000 2.14739 A28 2.10597 0.00000 0.00000 0.00000 0.00000 2.10597 A29 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A30 1.92391 -0.00000 0.00000 -0.00000 -0.00000 1.92391 A31 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A32 1.92037 -0.00000 0.00000 -0.00000 -0.00000 1.92037 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89154 0.00000 0.00000 0.00000 0.00000 1.89154 A36 1.98250 0.00000 0.00000 0.00000 0.00000 1.98250 A37 2.10965 -0.00000 0.00000 -0.00000 -0.00000 2.10964 A38 2.19076 0.00000 0.00000 0.00000 0.00000 2.19076 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04269 0.00000 0.00000 0.00000 0.00000 2.04269 A41 2.15809 -0.00000 0.00000 -0.00000 -0.00000 2.15809 A42 2.13388 -0.00000 0.00000 0.00000 0.00000 2.13388 A43 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 A44 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A45 2.00060 0.00000 0.00000 0.00000 0.00000 2.00060 A46 2.07653 -0.00000 0.00000 0.00000 0.00000 2.07653 A47 2.20604 -0.00000 0.00000 -0.00000 -0.00000 2.20604 A48 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A49 2.11080 0.00000 0.00000 0.00000 0.00000 2.11080 A50 2.12364 -0.00000 0.00000 -0.00000 -0.00000 2.12364 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12178 0.00000 0.00000 0.00000 0.00000 2.12178 A53 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A54 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21196 -0.00000 0.00000 -0.00000 -0.00000 2.21196 A57 1.92219 0.00000 0.00000 -0.00000 -0.00000 1.92219 A58 2.10730 0.00000 0.00000 -0.00000 -0.00000 2.10730 A59 2.25369 -0.00000 0.00000 0.00000 0.00000 2.25369 A60 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 A61 2.08514 0.00000 0.00000 0.00000 0.00000 2.08514 A62 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A63 2.12543 -0.00000 0.00000 0.00000 0.00000 2.12543 A64 2.08471 0.00000 0.00000 -0.00000 -0.00000 2.08471 A65 2.07305 0.00000 0.00000 -0.00000 -0.00000 2.07305 A66 2.00246 0.00000 0.00000 0.00000 0.00000 2.00246 A67 2.12287 -0.00000 0.00000 -0.00000 -0.00000 2.12287 A68 2.15785 -0.00000 0.00000 0.00000 0.00000 2.15785 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10113 -0.00000 0.00000 0.00000 0.00000 2.10113 A71 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 A72 2.10973 -0.00000 0.00000 0.00000 0.00000 2.10973 A73 2.07301 0.00000 0.00000 -0.00000 -0.00000 2.07301 A74 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A75 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 0.00000 0.00000 0.00000 2.09952 A77 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A78 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A79 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A80 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A81 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A82 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A83 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D2 3.12385 0.00000 0.00000 0.00000 0.00000 3.12385 D3 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D4 3.13383 -0.00000 0.00000 0.00001 0.00001 3.13384 D5 -2.80664 0.00000 0.00000 -0.00001 -0.00001 -2.80664 D6 -0.72663 -0.00000 0.00000 -0.00001 -0.00001 -0.72664 D7 1.39528 -0.00000 0.00000 -0.00001 -0.00001 1.39527 D8 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D9 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D10 -0.98775 0.00000 0.00000 0.00001 0.00001 -0.98774 D11 1.09768 0.00000 0.00000 0.00001 0.00001 1.09768 D12 -3.12506 -0.00000 0.00000 0.00001 0.00001 -3.12506 D13 2.10650 0.00000 0.00000 0.00001 0.00001 2.10651 D14 -2.09126 0.00000 0.00000 0.00001 0.00001 -2.09125 D15 -0.03081 0.00000 0.00000 0.00001 0.00001 -0.03080 D16 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D17 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 D18 -3.10404 0.00000 0.00000 0.00000 0.00000 -3.10403 D19 0.04491 0.00000 0.00000 0.00000 0.00000 0.04491 D20 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00684 D21 -3.12277 -0.00000 0.00000 -0.00000 -0.00000 -3.12277 D22 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D25 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D26 0.00816 -0.00000 0.00000 -0.00000 -0.00000 0.00816 D27 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D30 -0.91896 0.00000 0.00000 0.00001 0.00001 -0.91895 D31 1.24783 0.00000 0.00000 0.00001 0.00001 1.24784 D32 -2.98658 -0.00000 0.00000 0.00001 0.00001 -2.98657 D33 -2.98954 -0.00000 0.00000 0.00001 0.00001 -2.98953 D34 -0.82275 0.00000 0.00000 0.00001 0.00001 -0.82274 D35 1.22603 -0.00000 0.00000 0.00001 0.00001 1.22604 D36 1.17757 0.00000 0.00000 0.00001 0.00001 1.17758 D37 -2.93883 0.00000 0.00000 0.00001 0.00001 -2.93882 D38 -0.89005 -0.00000 0.00000 0.00001 0.00001 -0.89004 D39 1.16861 0.00000 0.00000 0.00000 0.00000 1.16861 D40 -0.91585 -0.00000 0.00000 0.00000 0.00000 -0.91585 D41 -3.01681 0.00000 0.00000 0.00000 0.00000 -3.01681 D42 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D43 1.13542 -0.00000 0.00000 0.00000 0.00000 1.13542 D44 -0.96554 0.00000 0.00000 0.00000 0.00000 -0.96554 D45 -0.95745 0.00000 0.00000 0.00000 0.00000 -0.95745 D46 -3.04191 -0.00000 0.00000 0.00000 0.00000 -3.04191 D47 1.14032 0.00000 0.00000 0.00000 0.00000 1.14032 D48 -3.09214 0.00000 0.00000 0.00000 0.00000 -3.09214 D49 0.05438 0.00000 0.00000 0.00000 0.00000 0.05438 D50 1.13061 -0.00000 0.00000 0.00000 0.00000 1.13061 D51 -2.00606 -0.00000 0.00000 0.00000 0.00000 -2.00606 D52 -0.98214 0.00000 0.00000 0.00000 0.00000 -0.98214 D53 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 D54 1.12604 -0.00000 0.00000 0.00001 0.00001 1.12605 D55 -0.97612 -0.00000 0.00000 0.00001 0.00001 -0.97611 D56 -3.06562 -0.00000 0.00000 0.00001 0.00001 -3.06561 D57 -1.06837 0.00000 0.00000 0.00001 0.00001 -1.06836 D58 3.11265 0.00000 0.00000 0.00001 0.00001 3.11266 D59 1.02315 0.00000 0.00000 0.00001 0.00001 1.02316 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06351 0.00000 0.00000 0.00001 0.00001 1.06353 D62 -1.02598 0.00000 0.00000 0.00001 0.00001 -1.02597 D63 1.92544 -0.00000 0.00000 0.00002 0.00002 1.92546 D64 -1.24355 -0.00000 0.00000 0.00002 0.00002 -1.24353 D65 -2.17936 -0.00000 0.00000 0.00002 0.00002 -2.17934 D66 0.93483 0.00000 0.00000 0.00002 0.00002 0.93485 D67 -0.11275 0.00000 0.00000 0.00002 0.00002 -0.11273 D68 3.00145 0.00000 0.00000 0.00002 0.00002 3.00147 D69 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D70 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D71 3.13614 -0.00000 0.00000 -0.00000 -0.00000 3.13614 D72 -0.00471 -0.00000 0.00000 -0.00000 -0.00000 -0.00471 D73 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D74 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12931 0.00000 0.00000 0.00000 0.00000 -3.12931 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00294 -0.00000 0.00000 0.00000 0.00000 0.00294 D79 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D81 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D82 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D83 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D84 -0.00799 0.00000 0.00000 0.00000 0.00000 -0.00799 D85 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13622 -0.00000 0.00000 -0.00001 -0.00001 -3.13623 D87 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D88 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D89 -3.05329 -0.00000 0.00000 -0.00008 -0.00008 -3.05336 D90 0.08881 -0.00000 0.00000 -0.00008 -0.00008 0.08874 D91 0.09221 -0.00000 0.00000 -0.00008 -0.00008 0.09213 D92 -3.04888 -0.00000 0.00000 -0.00008 -0.00008 -3.04896 D93 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D101 -3.13705 0.00000 0.00000 -0.00000 -0.00000 -3.13706 D102 0.01131 -0.00000 0.00000 -0.00001 -0.00001 0.01130 D103 0.00404 0.00000 0.00000 -0.00000 -0.00000 0.00403 D104 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D105 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D106 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00177 D107 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D108 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D109 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13283 0.00000 0.00000 0.00001 0.00001 3.13284 D112 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D113 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D114 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D118 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D120 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D121 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.997472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704326 2.570905 2 9 0 -3.564813 -1.109973 1.739315 3 9 0 -6.999560 -1.094705 -1.432795 4 8 0 -0.861949 0.278055 -1.256864 5 7 0 -2.124818 2.034345 0.723231 6 7 0 1.547880 -1.024383 0.235676 7 7 0 -1.821415 2.733840 -0.390130 8 7 0 -3.503534 3.733397 0.726729 9 7 0 8.642964 0.946389 -1.673426 10 6 0 -1.552118 -0.212999 -0.137310 11 6 0 -0.886023 -1.565486 0.263583 12 6 0 -1.425645 0.802108 1.021562 13 6 0 -3.028449 -0.454667 -0.474034 14 6 0 -0.803091 -2.517116 -0.931043 15 6 0 0.477275 -1.386093 0.874168 16 6 0 -3.962271 -0.887619 0.467563 17 6 0 -3.505746 -0.250986 -1.770246 18 6 0 2.648431 -0.970100 1.060235 19 6 0 -5.297762 -1.109792 0.177572 20 6 0 -4.837596 -0.460817 -2.112647 21 6 0 -3.129615 2.640729 1.372365 22 6 0 2.400712 -1.306979 2.367867 23 6 0 -5.712838 -0.887127 -1.126562 24 6 0 3.943313 -0.567492 0.493733 25 6 0 -2.678038 3.740843 -0.344514 26 6 0 5.121874 -0.592191 1.253833 27 6 0 4.010140 -0.145545 -0.841786 28 6 0 6.330817 -0.203655 0.702329 29 6 0 5.214314 0.244636 -1.404735 30 6 0 6.383942 0.218567 -0.633779 31 6 0 7.629331 0.619748 -1.207252 32 1 0 -1.530008 -2.010461 1.028544 33 1 0 -0.367206 1.031170 1.170248 34 1 0 -1.840305 0.404086 1.947696 35 1 0 -0.145409 -2.104244 -1.697332 36 1 0 -1.793426 -2.677832 -1.364727 37 1 0 -0.405336 -3.484093 -0.612468 38 1 0 -1.056710 1.232895 -1.319153 39 1 0 -2.797728 0.074425 -2.524083 40 1 0 -5.986096 -1.444411 0.944401 41 1 0 -5.196016 -0.299717 -3.123029 42 1 0 -3.543948 2.261832 2.296371 43 1 0 3.083538 -1.339353 3.204843 44 1 0 -2.698141 4.503504 -1.110939 45 1 0 5.101907 -0.923635 2.286751 46 1 0 3.099326 -0.127616 -1.429638 47 1 0 7.236888 -0.227360 1.298249 48 1 0 5.255678 0.571023 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601782 4.267222 6.291716 0.000000 5 N 5.064550 3.604546 6.180818 2.932604 0.000000 6 N 2.560083 5.329905 8.709045 3.119502 4.804397 7 N 5.922114 4.727460 6.523656 2.775371 1.349415 8 N 7.145124 4.948466 6.340056 4.780377 2.188069 9 N 9.346512 12.841544 15.776962 9.537482 11.084798 10 C 3.853965 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662131 2.957578 6.378895 2.404914 1.447844 13 C 5.010137 2.369816 4.135045 2.417318 2.906058 14 C 3.915721 4.091207 6.377401 2.814712 5.019898 15 C 1.747557 4.142849 7.830073 3.017318 4.300356 16 C 5.223595 1.350839 3.588784 3.734226 3.461137 17 C 6.249767 3.613637 3.610052 2.744651 3.653372 18 C 2.535651 6.251810 9.965665 4.387438 5.650148 19 C 6.530186 2.332842 2.342995 4.864172 4.500102 20 C 7.395311 4.108405 2.353318 4.133287 4.650505 21 C 5.946317 3.793655 6.066207 4.199688 1.341154 22 C 1.711045 6.001782 10.141756 5.127959 5.860861 23 C 7.489513 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630054 11.123665 5.183636 6.606393 25 C 7.063516 5.353423 6.575899 4.015155 2.087647 26 C 4.700494 8.715637 12.425766 6.547294 7.726239 27 C 4.971127 8.060529 11.066332 4.908052 6.696186 28 C 6.074675 9.991009 13.529660 7.470366 8.746819 29 C 6.288427 9.423009 12.287121 6.078154 7.848194 30 C 6.761767 10.313793 13.471498 7.272875 8.805539 31 C 8.186358 11.703976 14.730739 8.498297 10.043469 32 H 2.768737 2.335917 6.067355 3.302529 4.099691 33 H 3.269620 3.890119 7.435274 2.588982 2.072531 34 H 3.396711 2.304284 6.347598 3.352949 2.058642 35 H 4.379215 4.948883 6.933148 2.526418 5.187013 36 H 4.785416 3.902701 5.441945 3.101056 5.164688 37 H 3.825393 4.598872 7.061580 3.844151 5.932442 38 H 5.198072 4.597156 6.383424 0.976490 2.440186 39 H 6.457650 4.490856 4.495907 2.322617 3.852161 40 H 6.933462 2.570281 2.607770 5.836894 5.201935 41 H 8.350780 5.192275 2.596473 4.754001 5.447367 42 H 5.850992 3.417575 6.092149 4.873804 2.130833 43 H 2.446576 6.811825 11.101189 6.171686 6.683353 44 H 7.998440 6.355013 7.067230 4.609481 3.128837 45 H 4.431603 8.685991 12.661350 7.040514 7.963654 46 H 4.900508 7.444330 10.145086 3.985740 6.049843 47 H 6.774614 10.846672 14.521961 8.507362 9.648186 48 H 7.112148 9.903584 12.408746 6.237585 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956607 2.253001 0.000000 9 N 7.607157 10.693225 12.691161 0.000000 10 C 3.226057 2.969899 4.486494 10.375140 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577084 2.425098 3.605136 10.424043 1.545775 13 C 4.665945 3.410359 4.382627 11.816233 1.533408 14 C 3.019363 5.376068 7.007818 10.088357 2.549511 15 C 1.297960 4.884288 6.486737 8.866182 2.552973 16 C 5.516723 4.293468 4.650956 12.916632 2.574844 17 C 5.491903 3.694709 4.702148 12.207958 2.546485 18 C 1.376248 5.983499 7.751180 6.861505 4.433050 19 C 6.846421 5.213519 5.193969 14.212598 3.864355 20 C 6.826897 4.719136 5.237672 13.560923 3.841580 21 C 6.050129 2.196917 1.323096 12.277673 3.593241 22 C 2.313746 6.462285 7.934661 7.770162 4.805993 23 C 7.388677 5.366274 5.446554 14.482745 4.329510 24 C 2.452232 6.701649 8.602759 5.392137 5.542890 25 C 6.395497 1.322853 1.352428 11.736271 4.116248 26 C 3.741239 7.872379 9.663654 4.830544 6.827974 27 C 2.827721 6.519347 8.600100 4.831874 5.607098 28 C 4.875228 8.733913 10.593179 3.508965 7.927531 29 C 4.212374 7.531735 9.628887 3.510028 6.899304 30 C 5.068370 8.585677 10.581455 2.591095 7.963277 31 C 6.462914 9.718728 11.720741 1.162525 9.281015 32 H 3.327819 4.960438 6.080937 10.933113 2.142562 33 H 2.960789 2.729210 4.163567 9.448642 2.159093 34 H 4.056024 3.300536 3.916810 11.104304 2.193421 35 H 2.787445 5.284395 7.157593 9.302819 2.826536 36 H 4.057032 5.498801 6.957192 11.052081 2.764088 37 H 3.253394 6.381019 7.967712 10.130476 3.498705 38 H 3.781096 1.923718 4.052788 9.710370 1.932044 39 H 5.263834 3.546749 4.945100 11.505362 2.707553 40 H 7.578885 6.048415 5.746319 15.052519 4.727223 41 H 7.568762 5.297086 5.826760 13.970379 4.711691 42 H 6.400967 3.226019 2.151955 12.884506 4.001872 43 H 3.357589 7.319378 8.675445 7.741404 5.824771 44 H 7.099267 2.102361 2.149127 11.899165 4.950426 45 H 4.104652 8.274975 9.908341 5.631969 7.117381 46 H 2.446313 5.786381 7.947019 5.651977 4.828388 47 H 5.842014 9.678439 11.461714 3.490786 8.905485 48 H 4.841934 7.678467 9.835807 3.492842 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819919 4.485908 17 C 3.567537 3.637310 1.396232 3.625459 4.913843 18 C 3.671718 4.443007 5.903103 4.274512 2.218466 19 C 4.436045 4.400111 2.450217 4.838560 5.823456 20 C 4.741485 4.802047 2.440923 4.679934 6.166445 21 C 4.894420 2.531226 3.605676 6.109154 5.428918 22 C 3.911198 4.571848 6.186972 4.755165 2.436597 23 C 5.068611 5.084091 2.796205 5.176940 6.524522 24 C 4.936745 5.565978 7.039514 5.325352 3.581655 25 C 5.633669 3.474309 4.212110 6.559077 6.142203 26 C 6.166257 6.698359 8.332598 6.601835 4.727232 27 C 5.216367 5.823905 7.054965 5.366518 4.118810 28 C 7.357301 7.827910 9.436244 7.675458 5.974249 29 C 6.578293 7.091314 8.324564 6.637833 5.503836 30 C 7.539264 8.004394 9.437789 7.695828 6.303773 31 C 8.913465 9.327028 10.736864 9.001219 7.714118 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146776 2.577590 34 H 2.761540 1.089995 2.830886 4.230410 3.119035 35 H 2.164246 4.180702 3.539700 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718583 38 H 3.219491 2.408451 2.729440 3.778563 3.744712 39 H 3.756994 3.870883 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615294 6.464016 41 H 5.625597 5.710284 3.426300 5.386970 7.024530 42 H 5.083813 2.871087 3.914110 6.384892 5.612509 43 H 4.945661 5.448421 7.188406 5.796427 3.496690 44 H 6.481181 4.457257 5.009811 7.274110 6.979345 45 H 6.352990 6.869339 8.599101 6.911033 4.857621 46 H 4.562617 5.229544 6.210456 4.602952 3.710315 47 H 8.297156 8.727877 10.419683 8.651820 6.871308 48 H 7.041764 7.527651 8.575426 6.965466 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637729 6.811949 0.000000 19 C 1.384555 2.782601 7.996287 0.000000 20 C 2.757869 1.391076 8.146604 2.424464 0.000000 21 C 3.736472 4.287131 6.820655 4.493863 4.968107 22 C 6.653914 7.288714 1.372863 8.006421 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912106 7.791935 1.469604 9.262371 9.160183 25 C 4.871487 4.318856 7.248281 5.537526 5.044198 26 C 9.122893 9.148622 2.509624 10.487853 10.513871 27 C 8.113224 7.573751 2.480287 9.413071 8.944099 28 C 10.318459 10.142674 3.778293 11.675629 11.520576 29 C 9.433833 8.741778 3.759709 10.716432 10.101470 30 C 10.463304 9.965840 4.270439 11.784950 11.338938 31 C 11.808573 11.183250 5.698989 13.115593 12.546379 32 H 2.737038 3.851301 4.306125 3.966274 4.817532 33 H 4.135216 4.487857 3.620946 5.466216 5.743502 34 H 2.891718 4.126246 4.777524 4.168833 5.120370 35 H 4.553612 3.838196 4.086075 5.572338 4.988983 36 H 3.356493 2.997678 5.341057 4.137368 3.839468 37 H 4.534306 4.626659 4.294600 5.495207 5.570966 38 H 4.016369 2.898821 4.923693 5.070986 4.218221 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152501 3.865968 8.648321 1.083420 3.410579 41 H 3.841889 2.165504 8.915406 3.400080 1.084108 42 H 3.665866 4.780491 7.093587 4.351210 5.340954 43 H 7.572330 8.327948 2.219236 8.914217 9.580808 44 H 5.757942 4.867451 7.953626 6.318812 5.497742 45 H 9.245002 9.539568 2.743363 10.613030 10.879458 46 H 7.351403 6.614999 2.666937 8.605748 7.973221 47 H 11.249317 11.172305 4.654272 12.615548 12.549178 48 H 9.774633 8.825238 4.627522 11.002004 10.151111 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036213 8.844038 0.000000 24 C 7.816072 2.537486 9.796365 0.000000 25 C 2.088503 7.657103 5.589251 7.943972 0.000000 26 C 8.863007 3.026006 11.097038 1.402629 9.064685 27 C 7.977587 3.773732 9.755375 1.402183 7.751323 28 C 9.901477 4.408749 12.200885 2.424060 9.890117 29 C 9.114532 4.955440 10.989127 2.424701 8.696939 30 C 10.019943 5.215677 12.157199 2.801043 9.726746 31 C 11.246942 6.620589 13.427236 4.229612 10.804045 32 H 4.930571 4.211797 4.837606 5.685545 6.023351 33 H 3.203504 3.816098 6.126254 4.646930 3.869984 34 H 2.644976 4.592442 5.110264 6.042202 4.134002 35 H 6.390876 4.862531 5.727427 4.886719 6.512248 36 H 6.128962 5.779471 4.315686 6.388863 6.559175 37 H 6.991045 4.636391 5.931113 5.351727 7.578699 38 H 3.677390 5.656752 5.119679 5.614996 3.141405 39 H 4.677432 7.270710 3.372761 7.413562 4.267021 40 H 5.003099 8.507861 2.161972 9.978239 6.284219 41 H 5.755414 9.427342 2.144303 9.832598 5.512394 42 H 1.081213 6.934011 5.131910 8.204489 3.148261 43 H 7.602782 1.080661 9.815386 2.947049 8.461801 44 H 3.134150 8.477152 6.176369 8.508753 1.081417 45 H 9.016582 2.729466 11.340668 2.164276 9.445022 46 H 7.369848 4.037326 8.850025 2.145964 7.037074 47 H 10.756199 5.069345 13.191300 3.407429 10.805140 48 H 9.440314 5.897365 11.142519 3.408303 8.796385 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805128 6.137531 8.072393 7.516128 8.388235 33 H 5.724708 4.959243 6.826951 6.196978 7.035114 34 H 7.067245 6.504692 8.287794 7.812289 8.621872 35 H 6.224143 4.673014 7.163248 5.859137 7.011350 36 H 7.682976 6.353528 8.740572 7.592815 8.705903 37 H 6.511238 5.540300 7.606952 6.790550 7.733333 38 H 6.937297 5.272660 7.792665 6.348994 7.540683 39 H 8.799836 7.016094 9.685938 8.091645 9.375344 40 H 11.144910 10.237297 12.381617 11.568081 12.580699 41 H 11.211659 9.485839 12.145388 10.565217 11.855817 42 H 9.183071 8.526883 10.301970 9.719795 10.551005 43 H 2.918819 4.319603 4.254082 5.319533 5.296678 44 H 9.628649 8.166219 10.342503 8.990618 10.053487 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352627 3.259403 0.000000 34 H 9.983698 2.602146 1.779799 0.000000 35 H 8.252690 3.058808 4.254766 4.738209 0.000000 36 H 9.984347 2.498503 4.713481 4.524662 1.776397 37 H 9.041634 2.475762 4.854599 4.871500 1.774394 38 H 8.708374 4.031755 2.590989 3.460238 3.479941 39 H 10.524019 4.309875 4.524475 4.584991 3.530568 40 H 13.938085 4.492685 6.144220 4.648776 6.444203 41 H 13.000197 5.796707 6.597036 6.121142 5.549554 42 H 11.824296 4.890382 3.588087 2.544640 6.823661 43 H 6.630904 5.145043 4.654738 5.372544 5.919669 44 H 11.034016 6.955117 4.763840 5.186169 7.107927 45 H 4.580170 6.837146 5.914308 7.076165 6.693361 46 H 4.596624 5.569425 4.485425 6.007416 3.808809 47 H 2.673787 8.950455 7.708601 9.122277 8.185018 48 H 2.674431 8.045496 6.697137 8.343835 6.072737 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979776 4.813904 0.000000 39 H 3.150818 4.694770 2.413514 0.000000 40 H 4.942862 6.142396 6.049007 4.950044 0.000000 41 H 4.508290 6.276447 4.768303 2.500101 4.298667 42 H 6.392828 7.164348 4.507447 5.345874 4.639844 43 H 6.815957 5.598572 6.650162 8.331185 9.347668 44 H 7.242548 8.325090 3.665314 4.650121 7.100194 45 H 7.997256 6.729869 7.455315 9.302928 11.181096 46 H 5.517865 4.921012 4.374453 6.001156 9.482347 47 H 9.728454 8.524127 8.818555 10.742197 13.283589 48 H 7.835683 7.198990 6.444941 8.069156 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217777 0.000000 43 H 10.472526 7.597198 0.000000 44 H 5.775708 4.165362 9.284005 0.000000 45 H 11.649128 9.214016 2.255998 10.091525 0.000000 46 H 8.468169 7.982838 4.790300 7.426942 4.295989 47 H 13.195833 11.109399 4.703397 11.264549 2.453585 48 H 10.510217 10.134657 6.341536 8.971626 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3337215349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-29278.chk" B after Tr= 0.000000 -0.000002 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3207 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1446 722. Error on total polarization charges = 0.00936 SCF Done: E(RPBE1PBE) = -1793.74850182 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 0.000000671 -0.000002488 -0.000001671 2 9 0.000000403 -0.000002022 -0.000000209 3 9 -0.000000391 0.000001273 0.000000322 4 8 -0.000000437 0.000001354 0.000000720 5 7 0.000000019 -0.000000677 0.000002705 6 7 -0.000000236 -0.000000189 -0.000001105 7 7 -0.000000467 0.000000463 0.000003650 8 7 0.000000224 -0.000000861 0.000004899 9 7 -0.000000494 0.000001976 -0.000000647 10 6 -0.000000103 0.000000098 0.000000222 11 6 0.000000253 -0.000000304 -0.000001519 12 6 0.000000270 -0.000001263 0.000001141 13 6 0.000000001 0.000000321 0.000000560 14 6 -0.000000173 0.000001151 -0.000002269 15 6 0.000000291 -0.000001080 -0.000001939 16 6 0.000000428 -0.000000536 -0.000000338 17 6 -0.000000377 0.000001782 0.000000530 18 6 0.000000711 -0.000000943 -0.000001402 19 6 -0.000000377 -0.000000398 -0.000000362 20 6 -0.000000365 0.000002076 0.000000543 21 6 0.000000177 -0.000001904 0.000003592 22 6 0.000000399 -0.000002625 -0.000001975 23 6 0.000000006 0.000000884 0.000000821 24 6 -0.000000016 -0.000000459 -0.000001462 25 6 0.000000023 0.000000235 0.000004113 26 6 0.000000102 -0.000001157 -0.000001754 27 6 -0.000000172 0.000000912 -0.000000501 28 6 0.000000151 -0.000000508 -0.000001696 29 6 -0.000000294 0.000001679 -0.000000754 30 6 -0.000000203 0.000000765 -0.000000798 31 6 0.000000040 0.000001709 -0.000001047 32 1 0.000000250 -0.000001265 -0.000001718 33 1 0.000000209 -0.000001248 0.000001284 34 1 0.000000416 -0.000002166 0.000000934 35 1 -0.000000299 0.000001746 -0.000002130 36 1 -0.000000234 0.000001315 -0.000002435 37 1 0.000000060 0.000000568 -0.000003585 38 1 -0.000000228 0.000001231 0.000001703 39 1 -0.000000579 0.000002588 0.000000719 40 1 0.000000344 -0.000001216 -0.000000165 41 1 -0.000000612 0.000003139 0.000000899 42 1 0.000000374 -0.000002672 0.000003295 43 1 0.000000714 -0.000003344 -0.000001959 44 1 -0.000000443 0.000001157 0.000005473 45 1 0.000000523 -0.000002321 -0.000001906 46 1 -0.000000337 0.000001640 -0.000000742 47 1 0.000000285 -0.000001182 -0.000001671 48 1 -0.000000507 0.000002767 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000086 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=-2.00D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00105 0.00269 0.00295 0.00362 0.00541 Eigenvalues --- 0.00571 0.00978 0.01250 0.01514 0.01547 Eigenvalues --- 0.01818 0.01927 0.01951 0.02071 0.02078 Eigenvalues --- 0.02136 0.02144 0.02165 0.02176 0.02193 Eigenvalues --- 0.02198 0.02206 0.02212 0.02238 0.02246 Eigenvalues --- 0.02253 0.02270 0.02278 0.02310 0.02483 Eigenvalues --- 0.02521 0.02588 0.02909 0.03881 0.04353 Eigenvalues --- 0.04873 0.04957 0.05526 0.05620 0.05690 Eigenvalues --- 0.05832 0.05909 0.06466 0.06665 0.06995 Eigenvalues --- 0.07532 0.08197 0.08481 0.09368 0.12334 Eigenvalues --- 0.14621 0.14875 0.15762 0.15970 0.15983 Eigenvalues --- 0.16001 0.16005 0.16006 0.16013 0.16015 Eigenvalues --- 0.16023 0.16095 0.16116 0.16981 0.17410 Eigenvalues --- 0.17883 0.18916 0.20331 0.21950 0.22159 Eigenvalues --- 0.22770 0.22859 0.23410 0.23927 0.24109 Eigenvalues --- 0.24294 0.24737 0.24846 0.24978 0.25018 Eigenvalues --- 0.25165 0.25770 0.25865 0.26714 0.27403 Eigenvalues --- 0.28325 0.28903 0.29464 0.30486 0.31125 Eigenvalues --- 0.32709 0.33096 0.33321 0.34447 0.34508 Eigenvalues --- 0.34513 0.34592 0.34845 0.35104 0.35259 Eigenvalues --- 0.35401 0.35422 0.35432 0.35471 0.35538 Eigenvalues --- 0.35594 0.35643 0.35824 0.35976 0.36026 Eigenvalues --- 0.36266 0.41167 0.42073 0.42438 0.42750 Eigenvalues --- 0.43111 0.44382 0.45009 0.45729 0.46305 Eigenvalues --- 0.46714 0.46912 0.47611 0.47705 0.47829 Eigenvalues --- 0.48815 0.49074 0.49686 0.50087 0.52648 Eigenvalues --- 0.53401 0.54106 0.56196 0.56914 0.61117 Eigenvalues --- 0.64274 0.66459 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.25249761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44116 0.55884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30240 0.00000 0.00000 0.00000 0.00000 3.30241 R2 3.23341 -0.00000 0.00000 -0.00000 -0.00000 3.23341 R3 2.55272 0.00000 0.00000 0.00000 0.00000 2.55272 R4 2.53006 0.00000 0.00000 0.00000 0.00000 2.53006 R5 2.65294 -0.00000 -0.00000 -0.00000 -0.00000 2.65294 R6 1.84530 -0.00000 -0.00000 -0.00000 -0.00000 1.84530 R7 2.55002 0.00000 -0.00000 0.00000 -0.00000 2.55002 R8 2.73603 0.00000 0.00000 0.00000 0.00000 2.73603 R9 2.53441 -0.00000 -0.00000 -0.00000 -0.00000 2.53441 R10 2.45279 -0.00000 -0.00000 -0.00000 -0.00000 2.45279 R11 2.60073 0.00000 0.00000 0.00000 0.00000 2.60073 R12 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R13 2.50029 0.00000 0.00000 -0.00000 0.00000 2.50029 R14 2.55572 0.00000 0.00000 0.00000 0.00000 2.55572 R15 2.19685 -0.00000 -0.00000 -0.00000 -0.00000 2.19685 R16 2.94798 -0.00000 0.00000 0.00000 0.00000 2.94798 R17 2.92109 -0.00000 -0.00000 -0.00000 -0.00000 2.92109 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84313 -0.00000 -0.00000 -0.00000 -0.00000 2.84313 R21 2.06826 0.00000 0.00000 0.00000 0.00000 2.06827 R22 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R23 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R24 2.63620 -0.00000 -0.00000 -0.00000 -0.00000 2.63620 R25 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.61643 0.00000 0.00000 0.00000 0.00000 2.61643 R30 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R31 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R32 2.59433 -0.00000 -0.00000 -0.00000 -0.00000 2.59433 R33 2.77715 -0.00000 -0.00000 -0.00000 -0.00000 2.77715 R34 2.62028 -0.00000 -0.00000 -0.00000 -0.00000 2.62028 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R37 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 0.00000 -0.00000 0.00000 2.04215 R40 2.65058 -0.00000 -0.00000 -0.00000 -0.00000 2.65058 R41 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R42 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R43 2.61620 0.00000 0.00000 0.00000 0.00000 2.61620 R44 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R45 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R46 2.04883 0.00000 0.00000 0.00000 0.00000 2.04883 R47 2.64985 -0.00000 -0.00000 -0.00000 -0.00000 2.64985 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64770 -0.00000 0.00000 -0.00000 0.00000 2.64770 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56333 0.00000 -0.00000 -0.00000 -0.00000 1.56333 A2 1.87009 -0.00000 0.00000 0.00000 0.00000 1.87009 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.91073 0.00000 0.00000 -0.00000 0.00000 1.91073 A5 2.27427 -0.00000 0.00000 0.00000 0.00000 2.27427 A6 1.95613 0.00000 0.00000 0.00000 0.00000 1.95613 A7 1.79318 0.00000 0.00000 0.00000 0.00000 1.79318 A8 1.79114 0.00000 0.00000 0.00000 0.00000 1.79114 A9 1.87369 -0.00000 -0.00000 -0.00000 -0.00000 1.87368 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90804 -0.00000 0.00000 0.00000 0.00000 1.90804 A14 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A15 1.94103 -0.00000 -0.00000 -0.00000 -0.00000 1.94103 A16 1.96906 0.00000 -0.00000 -0.00000 -0.00000 1.96906 A17 1.85549 0.00000 0.00000 0.00000 0.00000 1.85549 A18 1.91986 -0.00000 0.00000 0.00000 0.00000 1.91986 A19 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A20 1.87339 -0.00000 0.00000 0.00000 0.00000 1.87339 A21 1.94434 -0.00000 -0.00000 -0.00000 -0.00000 1.94434 A22 1.89365 0.00000 -0.00000 -0.00000 -0.00000 1.89365 A23 1.87774 0.00000 0.00000 0.00000 0.00000 1.87774 A24 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A25 1.94558 0.00000 0.00000 0.00000 0.00000 1.94558 A26 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A27 2.14739 0.00000 0.00000 0.00000 0.00000 2.14740 A28 2.10597 -0.00000 -0.00000 -0.00000 -0.00000 2.10597 A29 2.02981 -0.00000 -0.00000 -0.00000 -0.00000 2.02981 A30 1.92391 0.00000 0.00000 0.00000 0.00000 1.92391 A31 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A32 1.92037 0.00000 0.00000 0.00000 0.00000 1.92037 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89154 -0.00000 -0.00000 -0.00000 -0.00000 1.89154 A36 1.98250 -0.00000 -0.00000 -0.00000 -0.00000 1.98250 A37 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A38 2.19076 0.00000 -0.00000 0.00000 -0.00000 2.19076 A39 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 A40 2.04269 -0.00000 -0.00000 -0.00000 -0.00000 2.04269 A41 2.15809 0.00000 0.00000 0.00000 0.00000 2.15809 A42 2.13388 -0.00000 -0.00000 -0.00000 -0.00000 2.13388 A43 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 A44 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A45 2.00060 -0.00000 -0.00000 -0.00000 -0.00000 2.00060 A46 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A47 2.20604 0.00000 0.00000 0.00000 0.00000 2.20604 A48 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A49 2.11080 -0.00000 -0.00000 -0.00000 -0.00000 2.11080 A50 2.12364 0.00000 0.00000 0.00000 0.00000 2.12364 A51 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 A52 2.12178 -0.00000 -0.00000 -0.00000 -0.00000 2.12178 A53 2.09453 0.00000 -0.00000 -0.00000 -0.00000 2.09453 A54 1.92724 -0.00000 -0.00000 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A73 2.07301 -0.00000 0.00000 0.00000 0.00000 2.07301 A74 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A75 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A76 2.09952 -0.00000 -0.00000 -0.00000 -0.00000 2.09952 A77 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A78 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A80 2.09221 -0.00000 -0.00000 0.00000 -0.00000 2.09221 A81 2.09240 -0.00000 -0.00000 -0.00000 -0.00000 2.09240 A82 2.09449 0.00000 0.00000 0.00000 0.00000 2.09449 A83 2.09629 0.00000 -0.00000 0.00000 -0.00000 2.09629 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00659 D2 3.12385 -0.00000 -0.00000 0.00000 -0.00000 3.12385 D3 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D4 3.13384 0.00000 -0.00000 0.00000 -0.00000 3.13383 D5 -2.80664 -0.00000 0.00000 0.00000 0.00001 -2.80664 D6 -0.72664 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00483 D25 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D26 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D27 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D30 -0.91895 -0.00000 -0.00000 -0.00000 -0.00001 -0.91896 D31 1.24784 -0.00000 -0.00001 -0.00000 -0.00001 1.24783 D32 -2.98657 -0.00000 -0.00000 -0.00000 -0.00001 -2.98658 D33 -2.98953 0.00000 -0.00000 -0.00000 -0.00001 -2.98953 D34 -0.82274 0.00000 -0.00000 -0.00000 -0.00001 -0.82274 D35 1.22604 0.00000 -0.00000 -0.00000 -0.00001 1.22603 D36 1.17758 -0.00000 -0.00000 -0.00000 -0.00001 1.17757 D37 -2.93882 -0.00000 -0.00001 -0.00000 -0.00001 -2.93882 D38 -0.89004 -0.00000 -0.00000 -0.00000 -0.00001 -0.89005 D39 1.16861 -0.00000 -0.00000 -0.00000 -0.00000 1.16861 D40 -0.91585 0.00000 -0.00000 0.00000 -0.00000 -0.91585 D41 -3.01681 -0.00000 -0.00000 -0.00000 -0.00000 -3.01681 D42 -3.06330 -0.00000 -0.00000 -0.00000 -0.00000 -3.06330 D43 1.13542 0.00000 -0.00000 -0.00000 -0.00000 1.13542 D44 -0.96554 -0.00000 -0.00000 -0.00000 -0.00000 -0.96554 D45 -0.95745 -0.00000 -0.00000 -0.00000 -0.00000 -0.95745 D46 -3.04191 0.00000 -0.00000 0.00000 0.00000 -3.04191 D47 1.14032 -0.00000 -0.00000 -0.00000 -0.00000 1.14032 D48 -3.09214 -0.00000 -0.00000 -0.00000 -0.00000 -3.09214 D49 0.05438 0.00000 -0.00000 -0.00000 -0.00000 0.05438 D50 1.13061 0.00000 -0.00000 -0.00000 -0.00000 1.13061 D51 -2.00606 0.00000 -0.00000 -0.00000 -0.00000 -2.00606 D52 -0.98214 -0.00000 -0.00000 -0.00000 -0.00000 -0.98214 D53 2.16438 -0.00000 -0.00000 -0.00000 -0.00000 2.16438 D54 1.12605 0.00000 -0.00001 -0.00000 -0.00001 1.12604 D55 -0.97611 -0.00000 -0.00001 -0.00000 -0.00001 -0.97612 D56 -3.06561 -0.00000 -0.00001 -0.00000 -0.00001 -3.06562 D57 -1.06836 -0.00000 -0.00001 -0.00000 -0.00001 -1.06837 D58 3.11266 -0.00000 -0.00001 -0.00000 -0.00001 3.11265 D59 1.02316 -0.00000 -0.00001 -0.00000 -0.00001 1.02316 D60 -3.11750 0.00000 -0.00001 -0.00000 -0.00001 -3.11750 D61 1.06353 -0.00000 -0.00001 -0.00000 -0.00001 1.06352 D62 -1.02597 -0.00000 -0.00001 -0.00000 -0.00001 -1.02598 D63 1.92546 0.00000 -0.00001 -0.00001 -0.00002 1.92544 D64 -1.24353 0.00000 -0.00001 -0.00001 -0.00002 -1.24355 D65 -2.17934 -0.00000 -0.00001 -0.00001 -0.00002 -2.17936 D66 0.93485 -0.00000 -0.00001 -0.00001 -0.00002 0.93484 D67 -0.11273 -0.00000 -0.00001 -0.00001 -0.00002 -0.11275 D68 3.00147 -0.00000 -0.00001 -0.00001 -0.00002 3.00145 D69 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D70 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D71 3.13614 0.00000 0.00000 0.00000 0.00000 3.13614 D72 -0.00471 0.00000 0.00000 0.00000 0.00000 -0.00471 D73 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D74 0.00768 -0.00000 -0.00000 -0.00000 -0.00000 0.00768 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12931 -0.00000 -0.00000 -0.00000 -0.00000 -3.12931 D77 -3.13873 0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D78 0.00294 0.00000 -0.00000 -0.00000 -0.00000 0.00294 D79 0.00214 0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D81 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D82 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D83 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D84 -0.00799 -0.00000 -0.00000 -0.00000 -0.00000 -0.00799 D85 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D86 -3.13623 0.00000 0.00001 -0.00000 0.00001 -3.13623 D87 3.13942 -0.00000 -0.00000 0.00000 -0.00000 3.13942 D88 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D89 -3.05336 0.00000 0.00004 -0.00000 0.00004 -3.05332 D90 0.08874 0.00000 0.00004 -0.00000 0.00004 0.08878 D91 0.09213 0.00000 0.00005 -0.00000 0.00004 0.09217 D92 -3.04896 0.00000 0.00005 -0.00000 0.00004 -3.04892 D93 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D101 -3.13706 -0.00000 0.00000 -0.00000 0.00000 -3.13706 D102 0.01130 0.00000 0.00001 -0.00000 0.00000 0.01130 D103 0.00403 -0.00000 0.00000 -0.00000 0.00000 0.00403 D104 -3.13080 0.00000 0.00001 -0.00000 0.00000 -3.13079 D105 3.13788 0.00000 -0.00000 0.00000 -0.00000 3.13788 D106 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D107 -0.00322 0.00000 -0.00000 0.00000 -0.00000 -0.00322 D108 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D109 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13284 -0.00000 -0.00000 0.00000 -0.00000 3.13284 D112 -0.00553 -0.00000 -0.00000 0.00000 -0.00000 -0.00553 D113 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D114 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D118 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D119 3.13767 -0.00000 -0.00000 0.00000 -0.00000 3.13767 D120 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D121 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.253405D-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) 1.7476 -DE/DX = 0.0 ! ! R2 R(1,22) 1.711 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3389 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4039 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3494 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4478 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3412 -DE/DX = 0.0 ! ! R10 R(6,15) 1.298 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3762 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3229 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3231 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3524 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(10,11) 1.56 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5045 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0945 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.395 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3962 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.093 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3846 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3866 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4026 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4022 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0814 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0842 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4022 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4011 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5724 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1484 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1726 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4765 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.306 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0779 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7416 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6249 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3542 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1439 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6908 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9833 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3224 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2977 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2129 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8189 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3115 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9998 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.9553 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3371 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4024 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4981 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5866 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5912 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4737 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2268 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0367 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6633 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2994 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2317 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6248 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0289 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8544 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6715 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3774 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5886 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8738 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5212 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3132 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0376 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6493 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2623 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7776 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9584 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6261 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9766 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3969 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3849 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9397 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6754 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4234 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5689 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0077 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4225 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.84 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.736 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1333 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7393 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.127 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5499 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4699 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9802 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7783 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4449 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7769 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7322 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6316 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6355 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8587 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3861 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.754 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8786 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7745 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3468 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8123 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2935 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8939 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7872 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3381 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8747 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8859 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0057 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1083 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9762 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.983 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3774 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9833 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2488 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5553 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.8085 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.6329 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.9433 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.842 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0358 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5937 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.8923 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0528 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.6938 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.8202 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.7653 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3353 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9141 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.8481 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.5731 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3918 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9217 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1966 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6056 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2769 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9918 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4674 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9742 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4706 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8209 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6524 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.4957 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1183 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2877 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1397 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2464 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.4699 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.3821 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9961 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.9564 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.4743 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.8504 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.5144 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.0549 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.3212 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.8578 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.2885 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.3354 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.1668 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.1155 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.7791 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9386 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2726 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0097 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5175 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9276 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6471 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2129 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3419 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6225 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6198 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.935 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7844 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.3197 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.25 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.8681 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.5622 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.4598 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.9705 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0413 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9992 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6878 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2701 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9544 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4398 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2184 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2962 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8361 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1682 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1227 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.873 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.027 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9618 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4773 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4575 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0903 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6927 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8754 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0923 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.9426 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.0864 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.2808 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.6902 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9984 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0887 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0027 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9156 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9535 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1344 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1106 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8015 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.74 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6476 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2312 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3812 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7874 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1016 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1845 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9265 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1203 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9353 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4983 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3167 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0279 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9051 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9151 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0178 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0404 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9687 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7753 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.153 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0863 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9855 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9805 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748875 -1.704326 2.570905 2 9 0 -3.564813 -1.109973 1.739315 3 9 0 -6.999560 -1.094705 -1.432795 4 8 0 -0.861949 0.278055 -1.256864 5 7 0 -2.124818 2.034345 0.723231 6 7 0 1.547880 -1.024383 0.235676 7 7 0 -1.821415 2.733840 -0.390130 8 7 0 -3.503534 3.733397 0.726729 9 7 0 8.642964 0.946389 -1.673426 10 6 0 -1.552118 -0.212999 -0.137310 11 6 0 -0.886023 -1.565486 0.263583 12 6 0 -1.425645 0.802108 1.021562 13 6 0 -3.028449 -0.454667 -0.474034 14 6 0 -0.803091 -2.517116 -0.931043 15 6 0 0.477275 -1.386093 0.874168 16 6 0 -3.962271 -0.887619 0.467563 17 6 0 -3.505746 -0.250986 -1.770246 18 6 0 2.648431 -0.970100 1.060235 19 6 0 -5.297762 -1.109792 0.177572 20 6 0 -4.837596 -0.460817 -2.112647 21 6 0 -3.129615 2.640729 1.372365 22 6 0 2.400712 -1.306979 2.367867 23 6 0 -5.712838 -0.887127 -1.126562 24 6 0 3.943313 -0.567492 0.493733 25 6 0 -2.678038 3.740843 -0.344514 26 6 0 5.121874 -0.592191 1.253833 27 6 0 4.010140 -0.145545 -0.841786 28 6 0 6.330817 -0.203655 0.702329 29 6 0 5.214314 0.244636 -1.404735 30 6 0 6.383942 0.218567 -0.633779 31 6 0 7.629331 0.619748 -1.207252 32 1 0 -1.530008 -2.010461 1.028544 33 1 0 -0.367206 1.031170 1.170248 34 1 0 -1.840305 0.404086 1.947696 35 1 0 -0.145409 -2.104244 -1.697332 36 1 0 -1.793426 -2.677832 -1.364727 37 1 0 -0.405336 -3.484093 -0.612468 38 1 0 -1.056710 1.232895 -1.319153 39 1 0 -2.797728 0.074425 -2.524083 40 1 0 -5.986096 -1.444411 0.944401 41 1 0 -5.196016 -0.299717 -3.123029 42 1 0 -3.543948 2.261832 2.296371 43 1 0 3.083538 -1.339353 3.204843 44 1 0 -2.698141 4.503504 -1.110939 45 1 0 5.101907 -0.923635 2.286751 46 1 0 3.099326 -0.127616 -1.429638 47 1 0 7.236888 -0.227360 1.298249 48 1 0 5.255678 0.571023 -2.438502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433137 0.000000 3 F 8.742968 4.675468 0.000000 4 O 4.601782 4.267222 6.291716 0.000000 5 N 5.064550 3.604546 6.180818 2.932604 0.000000 6 N 2.560083 5.329905 8.709045 3.119502 4.804397 7 N 5.922114 4.727460 6.523656 2.775371 1.349415 8 N 7.145124 4.948466 6.340056 4.780377 2.188069 9 N 9.346512 12.841544 15.776962 9.537482 11.084798 10 C 3.853965 2.894344 5.668361 1.403876 2.473676 11 C 2.831237 3.092118 6.361970 2.389766 3.834667 12 C 3.662131 2.957578 6.378895 2.404914 1.447844 13 C 5.010137 2.369816 4.135045 2.417318 2.906058 14 C 3.915721 4.091207 6.377401 2.814712 5.019898 15 C 1.747557 4.142849 7.830073 3.017318 4.300356 16 C 5.223595 1.350839 3.588784 3.734226 3.461137 17 C 6.249767 3.613637 3.610052 2.744651 3.653372 18 C 2.535651 6.251810 9.965665 4.387438 5.650148 19 C 6.530186 2.332842 2.342995 4.864172 4.500102 20 C 7.395311 4.108405 2.353318 4.133287 4.650505 21 C 5.946317 3.793655 6.066207 4.199688 1.341154 22 C 1.711045 6.001782 10.141756 5.127959 5.860861 23 C 7.489513 3.588443 1.338851 4.990566 4.983033 24 C 3.976364 7.630054 11.123665 5.183636 6.606393 25 C 7.063516 5.353423 6.575899 4.015155 2.087647 26 C 4.700494 8.715637 12.425766 6.547294 7.726239 27 C 4.971127 8.060529 11.066332 4.908052 6.696186 28 C 6.074675 9.991009 13.529660 7.470366 8.746819 29 C 6.288427 9.423009 12.287121 6.078154 7.848194 30 C 6.761767 10.313793 13.471498 7.272875 8.805539 31 C 8.186358 11.703976 14.730739 8.498297 10.043469 32 H 2.768737 2.335917 6.067355 3.302529 4.099691 33 H 3.269620 3.890119 7.435274 2.588982 2.072531 34 H 3.396711 2.304284 6.347598 3.352949 2.058642 35 H 4.379215 4.948883 6.933148 2.526418 5.187013 36 H 4.785416 3.902701 5.441945 3.101056 5.164688 37 H 3.825393 4.598872 7.061580 3.844151 5.932442 38 H 5.198072 4.597156 6.383424 0.976490 2.440186 39 H 6.457650 4.490856 4.495907 2.322617 3.852161 40 H 6.933462 2.570281 2.607770 5.836894 5.201935 41 H 8.350780 5.192275 2.596473 4.754001 5.447367 42 H 5.850992 3.417575 6.092149 4.873804 2.130833 43 H 2.446576 6.811825 11.101189 6.171686 6.683353 44 H 7.998440 6.355013 7.067230 4.609481 3.128837 45 H 4.431603 8.685991 12.661350 7.040514 7.963654 46 H 4.900508 7.444330 10.145086 3.985740 6.049843 47 H 6.774614 10.846672 14.521961 8.507362 9.648186 48 H 7.112148 9.903584 12.408746 6.237585 8.161470 6 7 8 9 10 6 N 0.000000 7 N 5.086061 0.000000 8 N 6.956607 2.253001 0.000000 9 N 7.607157 10.693225 12.691161 0.000000 10 C 3.226057 2.969899 4.486494 10.375140 0.000000 11 C 2.493482 4.448202 5.928239 10.043063 1.560005 12 C 3.577084 2.425098 3.605136 10.424043 1.545775 13 C 4.665945 3.410359 4.382627 11.816233 1.533408 14 C 3.019363 5.376068 7.007818 10.088357 2.549511 15 C 1.297960 4.884288 6.486737 8.866182 2.552973 16 C 5.516723 4.293468 4.650956 12.916632 2.574844 17 C 5.491903 3.694709 4.702148 12.207958 2.546485 18 C 1.376248 5.983499 7.751180 6.861505 4.433050 19 C 6.846421 5.213519 5.193969 14.212598 3.864355 20 C 6.826897 4.719136 5.237672 13.560923 3.841580 21 C 6.050129 2.196917 1.323096 12.277673 3.593241 22 C 2.313746 6.462285 7.934661 7.770162 4.805993 23 C 7.388677 5.366274 5.446554 14.482745 4.329510 24 C 2.452232 6.701649 8.602759 5.392137 5.542890 25 C 6.395497 1.322853 1.352428 11.736271 4.116248 26 C 3.741239 7.872379 9.663654 4.830544 6.827974 27 C 2.827721 6.519347 8.600100 4.831874 5.607098 28 C 4.875228 8.733913 10.593179 3.508965 7.927531 29 C 4.212374 7.531735 9.628887 3.510028 6.899304 30 C 5.068370 8.585677 10.581455 2.591095 7.963277 31 C 6.462914 9.718728 11.720741 1.162525 9.281015 32 H 3.327819 4.960438 6.080937 10.933113 2.142562 33 H 2.960789 2.729210 4.163567 9.448642 2.159093 34 H 4.056024 3.300536 3.916810 11.104304 2.193421 35 H 2.787445 5.284395 7.157593 9.302819 2.826536 36 H 4.057032 5.498801 6.957192 11.052081 2.764088 37 H 3.253394 6.381019 7.967712 10.130476 3.498705 38 H 3.781096 1.923718 4.052788 9.710370 1.932044 39 H 5.263834 3.546749 4.945100 11.505362 2.707553 40 H 7.578885 6.048415 5.746319 15.052519 4.727223 41 H 7.568762 5.297086 5.826760 13.970379 4.711691 42 H 6.400967 3.226019 2.151955 12.884506 4.001872 43 H 3.357589 7.319378 8.675445 7.741404 5.824771 44 H 7.099267 2.102361 2.149127 11.899165 4.950426 45 H 4.104652 8.274975 9.908341 5.631969 7.117381 46 H 2.446313 5.786381 7.947019 5.651977 4.828388 47 H 5.842014 9.678439 11.461714 3.490786 8.905485 48 H 4.841934 7.678467 9.835807 3.492842 7.228849 11 12 13 14 15 11 C 0.000000 12 C 2.543860 0.000000 13 C 2.523486 2.526910 0.000000 14 C 1.529578 3.900960 3.068349 0.000000 15 C 1.504519 2.903627 3.869793 2.485425 0.000000 16 C 3.156645 3.097832 1.395019 3.819919 4.485908 17 C 3.567537 3.637310 1.396232 3.625459 4.913843 18 C 3.671718 4.443007 5.903103 4.274512 2.218466 19 C 4.436045 4.400111 2.450217 4.838560 5.823456 20 C 4.741485 4.802047 2.440923 4.679934 6.166445 21 C 4.894420 2.531226 3.605676 6.109154 5.428918 22 C 3.911198 4.571848 6.186972 4.755165 2.436597 23 C 5.068611 5.084091 2.796205 5.176940 6.524522 24 C 4.936745 5.565978 7.039514 5.325352 3.581655 25 C 5.633669 3.474309 4.212110 6.559077 6.142203 26 C 6.166257 6.698359 8.332598 6.601835 4.727232 27 C 5.216367 5.823905 7.054965 5.366518 4.118810 28 C 7.357301 7.827910 9.436244 7.675458 5.974249 29 C 6.578293 7.091314 8.324564 6.637833 5.503836 30 C 7.539264 8.004394 9.437789 7.695828 6.303773 31 C 8.913465 9.327028 10.736864 9.001219 7.714118 32 H 1.094479 2.814513 2.631266 2.150602 2.107807 33 H 2.798899 1.093101 3.463176 4.146776 2.577590 34 H 2.761540 1.089995 2.830886 4.230410 3.119035 35 H 2.164246 4.180702 3.539700 1.090966 2.741549 36 H 2.170734 4.235519 2.694639 1.093011 3.440541 37 H 2.163234 4.699213 4.009651 1.093044 2.718583 38 H 3.219491 2.408451 2.729440 3.778563 3.744712 39 H 3.756994 3.870883 2.129759 3.637642 4.940330 40 H 5.146738 5.084340 3.426256 5.615294 6.464016 41 H 5.625597 5.710284 3.426300 5.386970 7.024530 42 H 5.083813 2.871087 3.914110 6.384892 5.612509 43 H 4.945661 5.448421 7.188406 5.796427 3.496690 44 H 6.481181 4.457257 5.009811 7.274110 6.979345 45 H 6.352990 6.869339 8.599101 6.911033 4.857621 46 H 4.562617 5.229544 6.210456 4.602952 3.710315 47 H 8.297156 8.727877 10.419683 8.651820 6.871308 48 H 7.041764 7.527651 8.575426 6.965466 6.134919 16 17 18 19 20 16 C 0.000000 17 C 2.370972 0.000000 18 C 6.637729 6.811949 0.000000 19 C 1.384555 2.782601 7.996287 0.000000 20 C 2.757869 1.391076 8.146604 2.424464 0.000000 21 C 3.736472 4.287131 6.820655 4.493863 4.968107 22 C 6.653914 7.288714 1.372863 8.006421 8.554770 23 C 2.367640 2.385427 8.642904 1.386591 1.385696 24 C 7.912106 7.791935 1.469604 9.262371 9.160183 25 C 4.871487 4.318856 7.248281 5.537526 5.044198 26 C 9.122893 9.148622 2.509624 10.487853 10.513871 27 C 8.113224 7.573751 2.480287 9.413071 8.944099 28 C 10.318459 10.142674 3.778293 11.675629 11.520576 29 C 9.433833 8.741778 3.759709 10.716432 10.101470 30 C 10.463304 9.965840 4.270439 11.784950 11.338938 31 C 11.808573 11.183250 5.698989 13.115593 12.546379 32 H 2.737038 3.851301 4.306125 3.966274 4.817532 33 H 4.135216 4.487857 3.620946 5.466216 5.743502 34 H 2.891718 4.126246 4.777524 4.168833 5.120370 35 H 4.553612 3.838196 4.086075 5.572338 4.988983 36 H 3.356493 2.997678 5.341057 4.137368 3.839468 37 H 4.534306 4.626659 4.294600 5.495207 5.570966 38 H 4.016369 2.898821 4.923693 5.070986 4.218221 39 H 3.351364 1.084183 6.602955 3.866715 2.148680 40 H 2.152501 3.865968 8.648321 1.083420 3.410579 41 H 3.841889 2.165504 8.915406 3.400080 1.084108 42 H 3.665866 4.780491 7.093587 4.351210 5.340954 43 H 7.572330 8.327948 2.219236 8.914217 9.580808 44 H 5.757942 4.867451 7.953626 6.318812 5.497742 45 H 9.245002 9.539568 2.743363 10.613030 10.879458 46 H 7.351403 6.614999 2.666937 8.605748 7.973221 47 H 11.249317 11.172305 4.654272 12.615548 12.549178 48 H 9.774633 8.825238 4.627522 11.002004 10.151111 21 22 23 24 25 21 C 0.000000 22 C 6.867310 0.000000 23 C 5.036213 8.844038 0.000000 24 C 7.816072 2.537486 9.796365 0.000000 25 C 2.088503 7.657103 5.589251 7.943972 0.000000 26 C 8.863007 3.026006 11.097038 1.402629 9.064685 27 C 7.977587 3.773732 9.755375 1.402183 7.751323 28 C 9.901477 4.408749 12.200885 2.424060 9.890117 29 C 9.114532 4.955440 10.989127 2.424701 8.696939 30 C 10.019943 5.215677 12.157199 2.801043 9.726746 31 C 11.246942 6.620589 13.427236 4.229612 10.804045 32 H 4.930571 4.211797 4.837606 5.685545 6.023351 33 H 3.203504 3.816098 6.126254 4.646930 3.869984 34 H 2.644976 4.592442 5.110264 6.042202 4.134002 35 H 6.390876 4.862531 5.727427 4.886719 6.512248 36 H 6.128962 5.779471 4.315686 6.388863 6.559175 37 H 6.991045 4.636391 5.931113 5.351727 7.578699 38 H 3.677390 5.656752 5.119679 5.614996 3.141405 39 H 4.677432 7.270710 3.372761 7.413562 4.267021 40 H 5.003099 8.507861 2.161972 9.978239 6.284219 41 H 5.755414 9.427342 2.144303 9.832598 5.512394 42 H 1.081213 6.934011 5.131910 8.204489 3.148261 43 H 7.602782 1.080661 9.815386 2.947049 8.461801 44 H 3.134150 8.477152 6.176369 8.508753 1.081417 45 H 9.016582 2.729466 11.340668 2.164276 9.445022 46 H 7.369848 4.037326 8.850025 2.145964 7.037074 47 H 10.756199 5.069345 13.191300 3.407429 10.805140 48 H 9.440314 5.897365 11.142519 3.408303 8.796385 26 27 28 29 30 26 C 0.000000 27 C 2.413931 0.000000 28 C 1.384436 2.788047 0.000000 29 C 2.788693 1.385347 2.426368 0.000000 30 C 2.411063 2.410556 1.402240 1.401101 0.000000 31 C 3.716595 3.717228 2.451658 2.451941 1.428570 32 H 6.805128 6.137531 8.072393 7.516128 8.388235 33 H 5.724708 4.959243 6.826951 6.196978 7.035114 34 H 7.067245 6.504692 8.287794 7.812289 8.621872 35 H 6.224143 4.673014 7.163248 5.859137 7.011350 36 H 7.682976 6.353528 8.740572 7.592815 8.705903 37 H 6.511238 5.540300 7.606952 6.790550 7.733333 38 H 6.937297 5.272660 7.792665 6.348994 7.540683 39 H 8.799836 7.016094 9.685938 8.091645 9.375344 40 H 11.144910 10.237297 12.381617 11.568081 12.580699 41 H 11.211659 9.485839 12.145388 10.565217 11.855817 42 H 9.183071 8.526883 10.301970 9.719795 10.551005 43 H 2.918819 4.319603 4.254082 5.319533 5.296678 44 H 9.628649 8.166219 10.342503 8.990618 10.053487 45 H 1.084976 3.403692 2.130490 3.873572 3.387880 46 H 3.392277 1.084193 3.872157 2.147642 3.397343 47 H 2.146709 3.872770 1.084734 3.408769 2.158495 48 H 3.873540 2.148101 3.408940 1.084857 2.157367 31 32 33 34 35 31 C 0.000000 32 H 9.788272 0.000000 33 H 8.352627 3.259403 0.000000 34 H 9.983698 2.602146 1.779799 0.000000 35 H 8.252690 3.058808 4.254766 4.738209 0.000000 36 H 9.984347 2.498503 4.713481 4.524662 1.776397 37 H 9.041634 2.475762 4.854599 4.871500 1.774394 38 H 8.708374 4.031755 2.590989 3.460238 3.479941 39 H 10.524019 4.309875 4.524475 4.584991 3.530568 40 H 13.938085 4.492685 6.144220 4.648776 6.444203 41 H 13.000197 5.796707 6.597036 6.121142 5.549554 42 H 11.824296 4.890382 3.588087 2.544640 6.823661 43 H 6.630904 5.145043 4.654738 5.372544 5.919669 44 H 11.034016 6.955117 4.763840 5.186169 7.107927 45 H 4.580170 6.837146 5.914308 7.076165 6.693361 46 H 4.596624 5.569425 4.485425 6.007416 3.808809 47 H 2.673787 8.950455 7.708601 9.122277 8.185018 48 H 2.674431 8.045496 6.697137 8.343835 6.072737 36 37 38 39 40 36 H 0.000000 37 H 1.772778 0.000000 38 H 3.979776 4.813904 0.000000 39 H 3.150818 4.694770 2.413514 0.000000 40 H 4.942862 6.142396 6.049007 4.950044 0.000000 41 H 4.508290 6.276447 4.768303 2.500101 4.298667 42 H 6.392828 7.164348 4.507447 5.345874 4.639844 43 H 6.815957 5.598572 6.650162 8.331185 9.347668 44 H 7.242548 8.325090 3.665314 4.650121 7.100194 45 H 7.997256 6.729869 7.455315 9.302928 11.181096 46 H 5.517865 4.921012 4.374453 6.001156 9.482347 47 H 9.728454 8.524127 8.818555 10.742197 13.283589 48 H 7.835683 7.198990 6.444941 8.069156 11.911486 41 42 43 44 45 41 H 0.000000 42 H 6.217777 0.000000 43 H 10.472526 7.597198 0.000000 44 H 5.775708 4.165362 9.284005 0.000000 45 H 11.649128 9.214016 2.255998 10.091525 0.000000 46 H 8.468169 7.982838 4.790300 7.426942 4.295989 47 H 13.195833 11.109399 4.703397 11.264549 2.453585 48 H 10.510217 10.134657 6.341536 8.971626 4.958393 46 47 48 46 H 0.000000 47 H 4.956888 0.000000 48 H 2.481080 4.304175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758330 0.0625379 0.0596770 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08596 -24.81645 -24.80571 -19.22976 -14.50709 Alpha occ. eigenvalues -- -14.44252 -14.41181 -14.40708 -14.40420 -10.34049 Alpha occ. eigenvalues -- -10.33646 -10.32580 -10.31648 -10.31317 -10.29514 Alpha occ. eigenvalues -- -10.29396 -10.28954 -10.28844 -10.28701 -10.28088 Alpha occ. eigenvalues -- -10.27470 -10.26867 -10.26697 -10.26586 -10.26246 Alpha occ. eigenvalues -- -10.25959 -10.25877 -10.25724 -10.25482 -10.25175 Alpha occ. eigenvalues -- -10.22782 -8.05456 -5.99148 -5.98788 -5.98530 Alpha occ. eigenvalues -- -1.27348 -1.26635 -1.13207 -1.06946 -1.00992 Alpha occ. eigenvalues -- -0.94798 -0.94101 -0.90824 -0.90722 -0.88481 Alpha occ. eigenvalues -- -0.85415 -0.83686 -0.82589 -0.79861 -0.79179 Alpha occ. eigenvalues -- -0.79067 -0.77170 -0.75424 -0.69712 -0.68111 Alpha occ. eigenvalues -- -0.66323 -0.66201 -0.66018 -0.64839 -0.62931 Alpha occ. eigenvalues -- -0.62236 -0.61018 -0.58803 -0.58009 -0.56786 Alpha occ. eigenvalues -- -0.56251 -0.55755 -0.54052 -0.53694 -0.51792 Alpha occ. eigenvalues -- -0.51441 -0.50498 -0.49738 -0.49341 -0.48713 Alpha occ. eigenvalues -- -0.48354 -0.47572 -0.46742 -0.46457 -0.45871 Alpha occ. eigenvalues -- -0.45513 -0.45191 -0.44930 -0.44682 -0.44164 Alpha occ. eigenvalues -- -0.43079 -0.42012 -0.41834 -0.40782 -0.40512 Alpha occ. eigenvalues -- -0.39276 -0.39033 -0.38682 -0.38146 -0.37896 Alpha occ. eigenvalues -- -0.37654 -0.37526 -0.37294 -0.36791 -0.36114 Alpha occ. eigenvalues -- -0.34938 -0.34083 -0.31938 -0.31295 -0.30859 Alpha occ. eigenvalues -- -0.30517 -0.29737 -0.29073 -0.28661 -0.28435 Alpha occ. eigenvalues -- -0.27686 -0.26216 -0.24134 Alpha virt. eigenvalues -- -0.06333 -0.02870 -0.01396 -0.01178 -0.00336 Alpha virt. eigenvalues -- 0.00115 0.01644 0.03724 0.04027 0.04732 Alpha virt. eigenvalues -- 0.08569 0.09096 0.10397 0.11107 0.11268 Alpha virt. eigenvalues -- 0.12712 0.13175 0.13382 0.14238 0.15004 Alpha virt. eigenvalues -- 0.15201 0.15518 0.15907 0.16096 0.17154 Alpha virt. eigenvalues -- 0.17567 0.17913 0.18058 0.18769 0.18872 Alpha virt. eigenvalues -- 0.19346 0.20337 0.20584 0.21277 0.21747 Alpha virt. eigenvalues -- 0.22168 0.22541 0.23206 0.24077 0.24792 Alpha virt. eigenvalues -- 0.25489 0.25876 0.26514 0.27311 0.27971 Alpha virt. eigenvalues -- 0.29410 0.30511 0.30649 0.31316 0.32692 Alpha virt. eigenvalues -- 0.33560 0.33921 0.34896 0.35873 0.37234 Alpha virt. eigenvalues -- 0.38096 0.38744 0.39413 0.40709 0.41118 Alpha virt. eigenvalues -- 0.43997 0.44298 0.45399 0.45801 0.48789 Alpha virt. eigenvalues -- 0.49371 0.50613 0.50994 0.51541 0.52434 Alpha virt. eigenvalues -- 0.52607 0.53207 0.53342 0.54016 0.54704 Alpha virt. eigenvalues -- 0.54855 0.55138 0.55446 0.55656 0.56919 Alpha virt. eigenvalues -- 0.57629 0.58091 0.58158 0.58982 0.59100 Alpha virt. eigenvalues -- 0.59503 0.59794 0.60008 0.60485 0.60953 Alpha virt. eigenvalues -- 0.61488 0.61811 0.62612 0.62842 0.63566 Alpha virt. eigenvalues -- 0.64389 0.65480 0.65784 0.66358 0.66510 Alpha virt. eigenvalues -- 0.66569 0.66824 0.67206 0.67294 0.68454 Alpha virt. eigenvalues -- 0.69327 0.70725 0.71893 0.72069 0.73320 Alpha virt. eigenvalues -- 0.73612 0.74483 0.75257 0.75478 0.76527 Alpha virt. eigenvalues -- 0.77563 0.78142 0.78944 0.79182 0.79701 Alpha virt. eigenvalues -- 0.79892 0.80597 0.80725 0.81409 0.81646 Alpha virt. eigenvalues -- 0.82637 0.82926 0.83390 0.83711 0.84425 Alpha virt. eigenvalues -- 0.84706 0.85058 0.85443 0.86463 0.86990 Alpha virt. eigenvalues -- 0.87747 0.87945 0.88584 0.88827 0.89325 Alpha virt. eigenvalues -- 0.89744 0.90473 0.90995 0.91356 0.92232 Alpha virt. eigenvalues -- 0.93248 0.94174 0.94775 0.95795 0.96139 Alpha virt. eigenvalues -- 0.96309 0.96792 0.98296 0.98813 0.99525 Alpha virt. eigenvalues -- 1.00180 1.00573 1.01175 1.02536 1.03452 Alpha virt. eigenvalues -- 1.04563 1.05707 1.06113 1.08000 1.09997 Alpha virt. eigenvalues -- 1.11122 1.12608 1.13524 1.14310 1.14767 Alpha virt. eigenvalues -- 1.15792 1.16485 1.17376 1.17846 1.18576 Alpha virt. eigenvalues -- 1.19332 1.19901 1.21855 1.22651 1.22848 Alpha virt. eigenvalues -- 1.23582 1.23966 1.25955 1.26494 1.28527 Alpha virt. eigenvalues -- 1.28894 1.29321 1.30777 1.31391 1.31989 Alpha virt. eigenvalues -- 1.33343 1.33922 1.34786 1.35652 1.36575 Alpha virt. eigenvalues -- 1.37156 1.37669 1.37882 1.38292 1.38420 Alpha virt. eigenvalues -- 1.38905 1.39660 1.40038 1.40743 1.42110 Alpha virt. eigenvalues -- 1.43549 1.43766 1.44214 1.45194 1.46027 Alpha virt. eigenvalues -- 1.47345 1.48142 1.49188 1.50089 1.50615 Alpha virt. eigenvalues -- 1.52177 1.52550 1.52763 1.53997 1.55091 Alpha virt. eigenvalues -- 1.57633 1.59088 1.60729 1.63212 1.63905 Alpha virt. eigenvalues -- 1.65336 1.66482 1.68613 1.69498 1.71180 Alpha virt. eigenvalues -- 1.72606 1.74186 1.75663 1.75754 1.76224 Alpha virt. eigenvalues -- 1.77065 1.77602 1.77977 1.78831 1.80522 Alpha virt. eigenvalues -- 1.80920 1.81144 1.81720 1.82177 1.82442 Alpha virt. eigenvalues -- 1.82698 1.83777 1.85533 1.86323 1.86911 Alpha virt. eigenvalues -- 1.87855 1.89100 1.90086 1.90746 1.91784 Alpha virt. eigenvalues -- 1.92230 1.92721 1.93290 1.93840 1.94092 Alpha virt. eigenvalues -- 1.94225 1.94849 1.95927 1.96572 1.97307 Alpha virt. eigenvalues -- 1.97417 1.98543 1.98792 1.99000 2.00894 Alpha virt. eigenvalues -- 2.01357 2.01677 2.03632 2.04561 2.05969 Alpha virt. eigenvalues -- 2.06002 2.06927 2.07026 2.07352 2.09121 Alpha virt. eigenvalues -- 2.09195 2.10598 2.11459 2.12159 2.13089 Alpha virt. eigenvalues -- 2.13312 2.13718 2.15230 2.16061 2.17144 Alpha virt. eigenvalues -- 2.18399 2.19234 2.20899 2.22261 2.23059 Alpha virt. eigenvalues -- 2.23734 2.24914 2.25422 2.26664 2.26877 Alpha virt. eigenvalues -- 2.27646 2.28199 2.28732 2.29315 2.30385 Alpha virt. eigenvalues -- 2.30787 2.31790 2.31892 2.32940 2.34126 Alpha virt. eigenvalues -- 2.35599 2.36032 2.36823 2.37929 2.38900 Alpha virt. eigenvalues -- 2.39607 2.40759 2.40876 2.41764 2.42163 Alpha virt. eigenvalues -- 2.43000 2.44748 2.46171 2.46624 2.47761 Alpha virt. eigenvalues -- 2.48762 2.49863 2.50051 2.50910 2.51144 Alpha virt. eigenvalues -- 2.51797 2.53594 2.54688 2.55204 2.56645 Alpha virt. eigenvalues -- 2.57903 2.58084 2.58746 2.59346 2.59662 Alpha virt. eigenvalues -- 2.60015 2.60224 2.61197 2.62083 2.62272 Alpha virt. eigenvalues -- 2.62570 2.65020 2.65662 2.66744 2.67186 Alpha virt. eigenvalues -- 2.68525 2.69432 2.69908 2.70013 2.71104 Alpha virt. eigenvalues -- 2.72894 2.74024 2.76138 2.76977 2.77260 Alpha virt. eigenvalues -- 2.78335 2.79527 2.80538 2.81490 2.83522 Alpha virt. eigenvalues -- 2.84365 2.84670 2.85442 2.88014 2.89946 Alpha virt. eigenvalues -- 2.91013 2.92528 2.92697 2.95166 2.95530 Alpha virt. eigenvalues -- 2.97787 2.99348 3.02712 3.05619 3.06500 Alpha virt. eigenvalues -- 3.06946 3.08328 3.10202 3.11899 3.14274 Alpha virt. eigenvalues -- 3.15291 3.19606 3.20251 3.20948 3.21292 Alpha virt. eigenvalues -- 3.25467 3.27210 3.28213 3.32256 3.33380 Alpha virt. eigenvalues -- 3.37347 3.37984 3.40597 3.41956 3.47225 Alpha virt. eigenvalues -- 3.48471 3.49292 3.49687 3.51618 3.53731 Alpha virt. eigenvalues -- 3.55985 3.57882 3.58830 3.79964 3.81362 Alpha virt. eigenvalues -- 3.85653 3.98656 4.04687 4.07934 4.09473 Alpha virt. eigenvalues -- 4.10522 4.12087 4.16125 4.16775 4.17597 Alpha virt. eigenvalues -- 4.19516 4.20915 4.24562 4.30595 4.34105 Alpha virt. eigenvalues -- 4.38174 4.39081 4.43441 4.44695 4.45195 Alpha virt. eigenvalues -- 4.46002 4.50377 4.54786 4.61382 4.66049 Alpha virt. eigenvalues -- 4.66258 4.77983 4.88880 4.93111 5.33691 Alpha virt. eigenvalues -- 5.73488 Condensed to atoms (all 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0.000001 18 C -0.000069 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000153 0.364088 0.005352 -0.000010 20 C 0.000002 -0.000052 -0.027624 0.005217 0.374586 0.000002 21 C 0.000000 0.001245 -0.000000 0.000001 -0.000000 0.394135 22 C -0.000064 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002850 -0.028768 -0.034719 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000372 0.000016 -0.000000 0.000000 0.005587 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004323 -0.000182 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000431 -0.000020 -0.000000 -0.000000 -0.000050 34 H -0.000007 0.000100 -0.000040 -0.000000 0.000000 0.001620 35 H -0.026869 -0.000146 0.000043 0.000000 -0.000000 -0.000000 36 H -0.026570 -0.000051 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.553515 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343075 -0.000174 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000174 0.518144 0.000010 -0.004258 0.000000 40 H 0.000000 -0.000000 0.000010 0.506364 -0.000107 0.000003 41 H 0.000000 0.000001 -0.004258 -0.000107 0.519574 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.466412 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 -0.000096 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -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 -0.029003 0.000000 -0.000030 0.000123 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000282 -0.000000 -0.000000 5 N 0.000000 0.004960 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003881 -0.000000 0.000014 0.017203 0.000001 -0.000003 7 N 0.000000 -0.047332 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039975 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000526 0.000512 10 C 0.000001 0.000002 -0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000007 -0.000000 -0.000000 15 C 0.002479 -0.000000 0.000000 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005136 0.000000 -0.010339 -0.010670 -0.000163 -0.000156 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 0.005941 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363910 -0.000000 0.004421 0.000671 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005757 0.000000 -0.034165 -0.040249 0.002655 0.002867 25 C 0.000000 0.405304 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002377 -0.000000 0.374705 0.004441 -0.027539 0.000459 27 C -0.000185 0.000000 0.004498 0.376893 0.000523 -0.027686 28 C 0.000078 0.000000 -0.032182 0.000419 0.380468 0.003814 29 C 0.000002 -0.000000 0.000482 -0.033566 0.003736 0.381210 30 C 0.000000 -0.000000 0.003449 0.003599 -0.039144 -0.040169 31 C 0.000000 0.000000 -0.000198 -0.000179 -0.005106 -0.005282 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000177 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 0.000004 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 -0.000096 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462632 -0.000000 0.002375 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495229 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002375 -0.000000 0.532935 -0.000130 -0.004204 0.000015 46 H -0.000009 -0.000000 -0.000130 0.515826 0.000014 -0.004156 47 H -0.000001 0.000000 -0.004204 0.000014 0.514951 -0.000129 48 H 0.000000 0.000000 0.000015 -0.004156 -0.000129 0.515764 Mulliken charges: 1 1 S 0.311071 2 F -0.300034 3 F -0.296786 4 O -0.580491 5 N -0.290647 6 N -0.463644 7 N -0.326595 8 N -0.512294 9 N -0.527392 10 C 0.214325 11 C -0.152928 12 C -0.112813 13 C -0.016993 14 C -0.383219 15 C 0.031795 16 C 0.341922 17 C -0.151123 18 C 0.255749 19 C -0.242349 20 C -0.192670 21 C 0.278492 22 C -0.395306 23 C 0.362427 24 C 0.047341 25 C 0.210000 26 C -0.156373 27 C -0.146296 28 C -0.117236 29 C -0.110775 30 C 0.031227 31 C 0.276594 32 H 0.163932 33 H 0.198823 34 H 0.182993 35 H 0.164625 36 H 0.145605 37 H 0.146508 38 H 0.351432 39 H 0.163720 40 H 0.179648 41 H 0.166895 42 H 0.197857 43 H 0.202397 44 H 0.176109 45 H 0.158354 46 H 0.169774 47 H 0.173408 48 H 0.172940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.311071 2 F -0.300034 3 F -0.296786 4 O -0.229059 5 N -0.290647 6 N -0.463644 7 N -0.326595 8 N -0.512294 9 N -0.527392 10 C 0.214325 11 C 0.011004 12 C 0.269003 13 C -0.016993 14 C 0.073520 15 C 0.031795 16 C 0.341922 17 C 0.012597 18 C 0.255749 19 C -0.062701 20 C -0.025775 21 C 0.476349 22 C -0.192909 23 C 0.362427 24 C 0.047341 25 C 0.386109 26 C 0.001981 27 C 0.023478 28 C 0.056172 29 C 0.062165 30 C 0.031227 31 C 0.276594 Electronic spatial extent (au): = 17391.2186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2665 Y= -3.1966 Z= 5.2591 Tot= 8.1001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.4126 YY= -190.1691 ZZ= -165.4653 XY= -4.6074 XZ= 25.4742 YZ= -6.1557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7302 YY= 11.5133 ZZ= 36.2170 XY= -4.6074 XZ= 25.4742 YZ= -6.1557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -610.9253 YYY= 10.9450 ZZZ= -36.9196 XYY= 11.2745 XXY= -137.7413 XXZ= 223.6500 XZZ= -28.0176 YZZ= 15.3864 YYZ= -36.7818 XYZ= 24.0311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25414.2740 YYYY= -2969.2563 ZZZZ= -1934.7871 XXXY= -648.6729 XXXZ= 1657.3747 YYYX= 372.1396 YYYZ= 31.2249 ZZZX= 44.9763 ZZZY= 138.8326 XXYY= -3879.0176 XXZZ= -3368.5116 YYZZ= -810.4615 XXYZ= 79.7424 YYXZ= 58.8032 ZZXY= -42.5073 N-N= 3.095333721535D+03 E-N=-1.039033857897D+04 KE= 1.781211311558D+03 If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 26 12:18:08 2023. Job cpu time: 1 days 15 hours 53 minutes 4.1 seconds. Elapsed time: 0 days 9 hours 59 minutes 1.9 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1